RNA models for: Demo3-cb709d3d (Demo3)
AAAACCCCUUUU AAAACCCCUUUU
n steps: 500 (~ n of SimRNA frames: 4000, curr n of frames 4000 = 100.0%) Dec. 24, 2023, 3:42 p.m.
The best score and representatives of up to five top clusters from your simulation:
- Best score Demo3-cb709d3d_sim_minE_TOTAL-000001_AA.pdb
- #1 cluster Demo3-cb709d3d_sim_thrs2.50A_clust01-000001_AA.pdb
- #2 cluster Demo3-cb709d3d_sim_thrs2.50A_clust02-000001_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:
Demo3-cb709d3dJmol._Canvas2D (Jmol) "jmolApplet0"[x]
1st cluster representative:
Jmol._Canvas2D (Jmol) "jmolApplet1"[x]
2nd cluster representative:
Jmol._Canvas2D (Jmol) "jmolApplet2"[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/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/smoafinejad/SimRNP/test/SIMULATIONS/Demo3-cb709d3d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
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 12 nucleotides
chain B contains 12 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: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.474920 (E_RNA)
where:
Base-Base interactions energy: -57.549
where: short stacking energy: -27.022
Base-Backbone interact. energy: -0.222
local terms energy: -53.333143
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -6.014
Dist. restrs. and SS energy: 20.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.629622 (E_RNA)
where:
Base-Base interactions energy: -55.998
where: short stacking energy: -39.023
Base-Backbone interact. energy: -0.695
local terms energy: -74.971730
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -7.966
Dist. restrs. and SS energy: 44.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -78.534122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.534122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.007206 (E_RNA)
where:
Base-Base interactions energy: -44.123
where: short stacking energy: -18.173
Base-Backbone interact. energy: -0.381
local terms energy: -52.503611
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -12.485
flat angles P-C4'-P energy: -8.209
tors. eta vs tors. theta energy: -1.398
Dist. restrs. and SS energy: 18.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -104.295966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.295966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.941888 (E_RNA)
where:
Base-Base interactions energy: -57.603
where: short stacking energy: -27.932
Base-Backbone interact. energy: -0.045
local terms energy: -58.721011
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -6.253
flat angles P-C4'-P energy: -10.162
tors. eta vs tors. theta energy: -8.610
Dist. restrs. and SS energy: 9.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -80.527365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.527365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.080668 (E_RNA)
where:
Base-Base interactions energy: -45.893
where: short stacking energy: -28.077
Base-Backbone interact. energy: 0.955
local terms energy: -60.272504
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -15.121
flat angles P-C4'-P energy: -5.287
tors. eta vs tors. theta energy: -7.413
Dist. restrs. and SS energy: 22.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -87.803761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.803761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.461491 (E_RNA)
where:
Base-Base interactions energy: -39.891
where: short stacking energy: -11.214
Base-Backbone interact. energy: -0.854
local terms energy: -57.391528
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -14.116
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -12.797
tors. eta vs tors. theta energy: -0.652
Dist. restrs. and SS energy: 9.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -60.209998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.209998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.589571 (E_RNA)
where:
Base-Base interactions energy: -40.645
where: short stacking energy: -34.477
Base-Backbone interact. energy: -0.048
local terms energy: -45.897066
where:
bonds (distance) C4'-P energy: -12.137
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -9.348
flat angles P-C4'-P energy: -4.721
tors. eta vs tors. theta energy: -4.297
Dist. restrs. and SS energy: 26.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -59.241568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -59.241568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.683003 (E_RNA)
where:
Base-Base interactions energy: -42.859
where: short stacking energy: -15.040
Base-Backbone interact. energy: -0.080
local terms energy: -42.376674
where:
bonds (distance) C4'-P energy: -11.168
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -3.487
flat angles P-C4'-P energy: -9.100
tors. eta vs tors. theta energy: -1.853
Dist. restrs. and SS energy: 25.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -130.436283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.436283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.540725 (E_RNA)
where:
Base-Base interactions energy: -80.398
where: short stacking energy: -42.880
Base-Backbone interact. energy: -0.052
local terms energy: -75.616484
where:
bonds (distance) C4'-P energy: -18.852
bonds (distance) P-C4' energy: -19.056
flat angles C4'-P-C4' energy: -14.278
flat angles P-C4'-P energy: -11.470
tors. eta vs tors. theta energy: -11.961
Dist. restrs. and SS energy: 24.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -114.776401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.776401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.421062 (E_RNA)
where:
Base-Base interactions energy: -60.531
where: short stacking energy: -25.256
Base-Backbone interact. energy: 0.046
local terms energy: -61.198694
where:
bonds (distance) C4'-P energy: -16.707
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -13.445
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -1.341
Dist. restrs. and SS energy: 6.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.762899 (E_RNA)
where:
Base-Base interactions energy: -61.494
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.515
local terms energy: -64.753519
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -4.458
Dist. restrs. and SS energy: 22.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -116.452715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.052076 (E_RNA)
where:
Base-Base interactions energy: -68.418
where: short stacking energy: -27.402
Base-Backbone interact. energy: -0.222
local terms energy: -59.437006
where:
bonds (distance) C4'-P energy: -12.506
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -6.983
tors. eta vs tors. theta energy: -5.498
Dist. restrs. and SS energy: 11.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -123.319246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.319246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.863453 (E_RNA)
where:
Base-Base interactions energy: -75.018
where: short stacking energy: -39.519
Base-Backbone interact. energy: -0.027
local terms energy: -59.635700
where:
bonds (distance) C4'-P energy: -12.621
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -10.563
flat angles P-C4'-P energy: -10.760
tors. eta vs tors. theta energy: -8.184
Dist. restrs. and SS energy: 9.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -90.808323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.715879 (E_RNA)
where:
Base-Base interactions energy: -50.182
where: short stacking energy: -14.600
Base-Backbone interact. energy: -0.614
local terms energy: -48.808852
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -13.046
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -5.565
tors. eta vs tors. theta energy: -0.662
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -84.794138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.794138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.765201 (E_RNA)
where:
Base-Base interactions energy: -43.932
where: short stacking energy: -22.671
Base-Backbone interact. energy: -0.221
local terms energy: -52.612406
where:
bonds (distance) C4'-P energy: -11.934
bonds (distance) P-C4' energy: -18.511
flat angles C4'-P-C4' energy: -10.602
flat angles P-C4'-P energy: -10.819
tors. eta vs tors. theta energy: -0.748
Dist. restrs. and SS energy: 11.971 (S_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: -75.234970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.234970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.113926 (E_RNA)
where:
Base-Base interactions energy: -37.986
where: short stacking energy: -12.872
Base-Backbone interact. energy: -0.202
local terms energy: -50.585921
where:
bonds (distance) C4'-P energy: -9.759
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -8.362
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -4.036
Dist. restrs. and SS energy: 12.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -135.360701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.360701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.682671 (E_RNA)
where:
Base-Base interactions energy: -92.329
where: short stacking energy: -50.556
Base-Backbone interact. energy: -0.170
local terms energy: -66.457244
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -12.696
flat angles C4'-P-C4' energy: -17.714
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -9.871
Dist. restrs. and SS energy: 23.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -140.483025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.483025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.638288 (E_RNA)
where:
Base-Base interactions energy: -84.672
where: short stacking energy: -41.429
Base-Backbone interact. energy: -0.033
local terms energy: -66.323495
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -16.955
flat angles C4'-P-C4' energy: -11.557
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -5.531
Dist. restrs. and SS energy: 10.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -144.105987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.105987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.343074 (E_RNA)
where:
Base-Base interactions energy: -87.741
where: short stacking energy: -25.011
Base-Backbone interact. energy: -0.799
local terms energy: -58.803087
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -8.740
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -3.992
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -107.274656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.274656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.256055 (E_RNA)
where:
Base-Base interactions energy: -57.586
where: short stacking energy: -18.442
Base-Backbone interact. energy: 0.805
local terms energy: -60.474429
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -13.948
flat angles P-C4'-P energy: -10.178
tors. eta vs tors. theta energy: -6.020
Dist. restrs. and SS energy: 9.981 (S_DIST_RNA)
chem. 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: -107.863597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.863597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.052404 (E_RNA)
where:
Base-Base interactions energy: -62.690
where: short stacking energy: -32.274
Base-Backbone interact. energy: 1.455
local terms energy: -55.959227
where:
bonds (distance) C4'-P energy: -15.247
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -12.028
flat angles P-C4'-P energy: -7.069
tors. eta vs tors. theta energy: -3.647
Dist. restrs. and SS energy: 9.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -89.299003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.299003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.450085 (E_RNA)
where:
Base-Base interactions energy: -51.000
where: short stacking energy: -25.137
Base-Backbone interact. energy: -0.285
local terms energy: -53.777228
where:
bonds (distance) C4'-P energy: -14.678
bonds (distance) P-C4' energy: -14.500
flat angles C4'-P-C4' energy: -16.143
flat angles P-C4'-P energy: -4.412
tors. eta vs tors. theta energy: -4.044
Dist. restrs. and SS energy: 14.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -97.959235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.259078 (E_RNA)
where:
Base-Base interactions energy: -61.838
where: short stacking energy: -18.433
Base-Backbone interact. energy: -0.198
local terms energy: -50.164346
where:
bonds (distance) C4'-P energy: -12.211
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -12.193
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -3.569
Dist. restrs. and SS energy: 10.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.941 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -117.085684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.085684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.594623 (E_RNA)
where:
Base-Base interactions energy: -76.128
where: short stacking energy: -26.057
Base-Backbone interact. energy: -0.200
local terms energy: -46.266497
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -8.781
tors. eta vs tors. theta energy: -0.281
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -160.091145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.091145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.297210 (E_RNA)
where:
Base-Base interactions energy: -104.372
where: short stacking energy: -44.887
Base-Backbone interact. energy: -0.719
local terms energy: -62.335329
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -15.264
flat angles C4'-P-C4' energy: -17.208
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -7.392
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -181.373645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.035616 (E_RNA)
where:
Base-Base interactions energy: -120.360
where: short stacking energy: -45.431
Base-Backbone interact. energy: -0.154
local terms energy: -62.536250
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -19.502
flat angles C4'-P-C4' energy: -8.265
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -8.741
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -138.268540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.209251 (E_RNA)
where:
Base-Base interactions energy: -83.371
where: short stacking energy: -26.300
Base-Backbone interact. energy: -0.422
local terms energy: -60.455392
where:
bonds (distance) C4'-P energy: -16.182
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -14.317
flat angles P-C4'-P energy: -6.433
tors. eta vs tors. theta energy: -5.595
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -124.109543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.109543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.940563 (E_RNA)
where:
Base-Base interactions energy: -72.661
where: short stacking energy: -19.255
Base-Backbone interact. energy: 0.229
local terms energy: -61.508002
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -8.384
flat angles P-C4'-P energy: -14.626
tors. eta vs tors. theta energy: -2.467
Dist. restrs. and SS energy: 9.831 (S_DIST_RNA)
chem. 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: -107.105610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.105610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.332959 (E_RNA)
where:
Base-Base interactions energy: -62.666
where: short stacking energy: -29.530
Base-Backbone interact. energy: -0.133
local terms energy: -58.904304
where:
bonds (distance) C4'-P energy: -17.010
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -13.619
flat angles P-C4'-P energy: -7.649
tors. eta vs tors. theta energy: -4.612
Dist. restrs. and SS energy: 12.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -122.239476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.239476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.586759 (E_RNA)
where:
Base-Base interactions energy: -73.423
where: short stacking energy: -20.072
Base-Backbone interact. energy: -0.104
local terms energy: -61.560102
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -11.941
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -2.783
Dist. restrs. and SS energy: 7.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.501 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -98.815527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.815527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.926828 (E_RNA)
where:
Base-Base interactions energy: -60.819
where: short stacking energy: -32.933
Base-Backbone interact. energy: 0.197
local terms energy: -53.217316
where:
bonds (distance) C4'-P energy: -13.625
bonds (distance) P-C4' energy: -14.862
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -9.096
tors. eta vs tors. theta energy: -1.616
Dist. restrs. and SS energy: 10.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.912 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -112.355865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.355865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.844720 (E_RNA)
where:
Base-Base interactions energy: -65.618
where: short stacking energy: -24.677
Base-Backbone interact. energy: -0.263
local terms energy: -52.976379
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -16.000
flat angles C4'-P-C4' energy: -10.258
flat angles P-C4'-P energy: -7.726
tors. eta vs tors. theta energy: -1.651
Dist. restrs. and SS energy: 6.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -191.280021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.280021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.452761 (E_RNA)
where:
Base-Base interactions energy: -120.581
where: short stacking energy: -48.919
Base-Backbone interact. energy: -0.102
local terms energy: -72.858569
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -8.282
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -176.958880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.958880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.363326 (E_RNA)
where:
Base-Base interactions energy: -109.212
where: short stacking energy: -40.596
Base-Backbone interact. energy: -0.237
local terms energy: -71.914682
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -12.972
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -17.677
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -146.443262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.895003 (E_RNA)
where:
Base-Base interactions energy: -89.581
where: short stacking energy: -35.347
Base-Backbone interact. energy: -0.643
local terms energy: -60.816634
where:
bonds (distance) C4'-P energy: -12.693
bonds (distance) P-C4' energy: -15.419
flat angles C4'-P-C4' energy: -15.398
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -5.065
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -171.807513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.807513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.311168 (E_RNA)
where:
Base-Base interactions energy: -106.347
where: short stacking energy: -48.507
Base-Backbone interact. energy: -0.041
local terms energy: -70.923832
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -7.699
tors. eta vs tors. theta energy: -13.987
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -137.276130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.276130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.623045 (E_RNA)
where:
Base-Base interactions energy: -87.125
where: short stacking energy: -29.376
Base-Backbone interact. energy: -0.244
local terms energy: -59.369975
where:
bonds (distance) C4'-P energy: -13.337
bonds (distance) P-C4' energy: -10.517
flat angles C4'-P-C4' energy: -18.707
flat angles P-C4'-P energy: -9.082
tors. eta vs tors. theta energy: -7.726
Dist. restrs. and SS energy: 7.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -117.426758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.426758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.983248 (E_RNA)
where:
Base-Base interactions energy: -78.986
where: short stacking energy: -27.134
Base-Backbone interact. energy: -0.572
local terms energy: -43.940404
where:
bonds (distance) C4'-P energy: -11.268
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -1.313
flat angles P-C4'-P energy: -9.182
tors. eta vs tors. theta energy: -9.192
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -139.118375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.118375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.989364 (E_RNA)
where:
Base-Base interactions energy: -94.124
where: short stacking energy: -39.839
Base-Backbone interact. energy: 0.150
local terms energy: -53.150453
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -14.419
flat angles C4'-P-C4' energy: -9.926
flat angles P-C4'-P energy: -5.412
tors. eta vs tors. theta energy: -10.218
Dist. restrs. and SS energy: 7.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -110.747379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.747379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.722339 (E_RNA)
where:
Base-Base interactions energy: -77.991
where: short stacking energy: -28.792
Base-Backbone interact. energy: -0.602
local terms energy: -40.461421
where:
bonds (distance) C4'-P energy: -11.364
bonds (distance) P-C4' energy: -11.413
flat angles C4'-P-C4' energy: -9.370
flat angles P-C4'-P energy: -4.388
tors. eta vs tors. theta energy: -3.927
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -187.498197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.498197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.908048 (E_RNA)
where:
Base-Base interactions energy: -124.237
where: short stacking energy: -51.912
Base-Backbone interact. energy: -0.107
local terms energy: -63.563986
where:
bonds (distance) C4'-P energy: -12.341
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -17.313
flat angles P-C4'-P energy: -7.379
tors. eta vs tors. theta energy: -10.655
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -188.103822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.103822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.431298 (E_RNA)
where:
Base-Base interactions energy: -119.349
where: short stacking energy: -47.251
Base-Backbone interact. energy: -0.293
local terms energy: -69.789091
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -8.531
tors. eta vs tors. theta energy: -12.354
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -158.795859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.795859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.777521 (E_RNA)
where:
Base-Base interactions energy: -95.525
where: short stacking energy: -33.671
Base-Backbone interact. energy: -0.268
local terms energy: -70.269071
where:
bonds (distance) C4'-P energy: -14.823
bonds (distance) P-C4' energy: -19.616
flat angles C4'-P-C4' energy: -14.609
flat angles P-C4'-P energy: -13.307
tors. eta vs tors. theta energy: -7.913
Dist. restrs. and SS energy: 6.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -173.145736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.145736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.083717 (E_RNA)
where:
Base-Base interactions energy: -116.365
where: short stacking energy: -52.008
Base-Backbone interact. energy: 0.138
local terms energy: -59.857258
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -14.046
flat angles C4'-P-C4' energy: -8.680
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -13.735
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -142.996905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.996905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.925345 (E_RNA)
where:
Base-Base interactions energy: -90.580
where: short stacking energy: -36.047
Base-Backbone interact. energy: -0.052
local terms energy: -56.293383
where:
bonds (distance) C4'-P energy: -12.062
bonds (distance) P-C4' energy: -17.824
flat angles C4'-P-C4' energy: -10.648
flat angles P-C4'-P energy: -6.783
tors. eta vs tors. theta energy: -8.977
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -152.843082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.843082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.451745 (E_RNA)
where:
Base-Base interactions energy: -93.206
where: short stacking energy: -42.961
Base-Backbone interact. energy: -0.259
local terms energy: -64.348754
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -14.914
flat angles C4'-P-C4' energy: -16.119
flat angles P-C4'-P energy: -6.840
tors. eta vs tors. theta energy: -11.516
Dist. restrs. and SS energy: 4.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -116.741841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.741841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.387703 (E_RNA)
where:
Base-Base interactions energy: -80.271
where: short stacking energy: -30.926
Base-Backbone interact. energy: -0.162
local terms energy: -45.142103
where:
bonds (distance) C4'-P energy: -13.210
bonds (distance) P-C4' energy: -11.228
flat angles C4'-P-C4' energy: -7.316
flat angles P-C4'-P energy: -8.767
tors. eta vs tors. theta energy: -4.622
Dist. restrs. and SS energy: 5.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -109.998186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.998186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.938073 (E_RNA)
where:
Base-Base interactions energy: -65.957
where: short stacking energy: -19.437
Base-Backbone interact. energy: -0.035
local terms energy: -47.959345
where:
bonds (distance) C4'-P energy: -11.885
bonds (distance) P-C4' energy: -13.200
flat angles C4'-P-C4' energy: -14.035
flat angles P-C4'-P energy: -6.067
tors. eta vs tors. theta energy: -2.772
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -204.769391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.441913 (E_RNA)
where:
Base-Base interactions energy: -132.814
where: short stacking energy: -52.784
Base-Backbone interact. energy: 0.274
local terms energy: -73.902242
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -13.261
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -185.798507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.798507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.039559 (E_RNA)
where:
Base-Base interactions energy: -115.498
where: short stacking energy: -51.146
Base-Backbone interact. energy: -0.254
local terms energy: -72.287393
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -15.536
flat angles C4'-P-C4' energy: -15.570
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -14.372
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -203.430131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.114676 (E_RNA)
where:
Base-Base interactions energy: -134.283
where: short stacking energy: -58.106
Base-Backbone interact. energy: -0.100
local terms energy: -69.731384
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -15.585
flat angles P-C4'-P energy: -10.147
tors. eta vs tors. theta energy: -11.870
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -157.026693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.026693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.231983 (E_RNA)
where:
Base-Base interactions energy: -100.821
where: short stacking energy: -33.894
Base-Backbone interact. energy: -0.409
local terms energy: -60.002281
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -15.478
flat angles C4'-P-C4' energy: -8.729
flat angles P-C4'-P energy: -9.457
tors. eta vs tors. theta energy: -10.096
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -142.289608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.289608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.686127 (E_RNA)
where:
Base-Base interactions energy: -81.470
where: short stacking energy: -32.327
Base-Backbone interact. energy: -0.159
local terms energy: -66.525726
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -17.629
flat angles P-C4'-P energy: -8.151
tors. eta vs tors. theta energy: -9.974
Dist. restrs. and SS energy: 5.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -156.928353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.928353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.475388 (E_RNA)
where:
Base-Base interactions energy: -101.966
where: short stacking energy: -39.044
Base-Backbone interact. energy: -0.150
local terms energy: -57.454210
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -10.909
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -7.383
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -138.710756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.710756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.769325 (E_RNA)
where:
Base-Base interactions energy: -83.844
where: short stacking energy: -38.846
Base-Backbone interact. energy: 0.465
local terms energy: -61.313045
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -17.953
flat angles C4'-P-C4' energy: -12.525
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: -3.858
Dist. restrs. and SS energy: 4.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -100.528452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.614887 (E_RNA)
where:
Base-Base interactions energy: -74.039
where: short stacking energy: -31.618
Base-Backbone interact. energy: -0.827
local terms energy: -42.395880
where:
bonds (distance) C4'-P energy: -8.005
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -11.599
flat angles P-C4'-P energy: -7.437
tors. eta vs tors. theta energy: 0.622
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -196.913899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.025048 (E_RNA)
where:
Base-Base interactions energy: -131.300
where: short stacking energy: -53.533
Base-Backbone interact. energy: -0.051
local terms energy: -67.674508
where:
bonds (distance) C4'-P energy: -12.733
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -15.485
flat angles P-C4'-P energy: -9.971
tors. eta vs tors. theta energy: -13.158
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -209.619012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.884750 (E_RNA)
where:
Base-Base interactions energy: -143.464
where: short stacking energy: -57.241
Base-Backbone interact. energy: -0.174
local terms energy: -66.247129
where:
bonds (distance) C4'-P energy: -20.106
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -9.907
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -11.403
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -182.002867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.002867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.035163 (E_RNA)
where:
Base-Base interactions energy: -121.928
where: short stacking energy: -47.234
Base-Backbone interact. energy: -0.245
local terms energy: -61.862948
where:
bonds (distance) C4'-P energy: -12.196
bonds (distance) P-C4' energy: -13.659
flat angles C4'-P-C4' energy: -13.161
flat angles P-C4'-P energy: -8.551
tors. eta vs tors. theta energy: -14.296
Dist. restrs. and SS energy: 2.032 (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: 9
Temperature: 1.092857
Total energy: -150.658281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.658281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.493890 (E_RNA)
where:
Base-Base interactions energy: -96.447
where: short stacking energy: -24.939
Base-Backbone interact. energy: -0.101
local terms energy: -58.946151
where:
bonds (distance) C4'-P energy: -14.014
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -12.277
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -4.685
Dist. restrs. and SS energy: 4.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -156.505937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.505937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.127021 (E_RNA)
where:
Base-Base interactions energy: -93.350
where: short stacking energy: -45.001
Base-Backbone interact. energy: -0.057
local terms energy: -70.719357
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -12.058
flat angles C4'-P-C4' energy: -15.825
flat angles P-C4'-P energy: -10.533
tors. eta vs tors. theta energy: -14.230
Dist. restrs. and SS energy: 7.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -139.897156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.897156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.626025 (E_RNA)
where:
Base-Base interactions energy: -94.640
where: short stacking energy: -32.228
Base-Backbone interact. energy: 0.534
local terms energy: -54.652451
where:
bonds (distance) C4'-P energy: -16.185
bonds (distance) P-C4' energy: -11.778
flat angles C4'-P-C4' energy: -12.798
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -3.602
Dist. restrs. and SS energy: 4.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.132 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -157.320763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.320763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.086539 (E_RNA)
where:
Base-Base interactions energy: -101.374
where: short stacking energy: -43.879
Base-Backbone interact. energy: -0.153
local terms energy: -59.559503
where:
bonds (distance) C4'-P energy: -9.241
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -15.107
flat angles P-C4'-P energy: -8.747
tors. eta vs tors. theta energy: -10.240
Dist. restrs. and SS energy: 3.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -105.904475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.904475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.809306 (E_RNA)
where:
Base-Base interactions energy: -63.586
where: short stacking energy: -18.258
Base-Backbone interact. energy: -0.013
local terms energy: -47.613966
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -10.718
flat angles P-C4'-P energy: -4.671
tors. eta vs tors. theta energy: 3.844
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -206.177372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.177372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.098344 (E_RNA)
where:
Base-Base interactions energy: -134.888
where: short stacking energy: -57.698
Base-Backbone interact. energy: -0.055
local terms energy: -72.494508
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -17.274
flat angles C4'-P-C4' energy: -16.335
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -11.450
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -200.514831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.514831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.715899 (E_RNA)
where:
Base-Base interactions energy: -130.640
where: short stacking energy: -49.852
Base-Backbone interact. energy: -0.137
local terms energy: -71.939434
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -18.292
flat angles C4'-P-C4' energy: -13.794
flat angles P-C4'-P energy: -10.978
tors. eta vs tors. theta energy: -12.160
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -177.905425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.391040 (E_RNA)
where:
Base-Base interactions energy: -119.214
where: short stacking energy: -43.659
Base-Backbone interact. energy: -0.161
local terms energy: -64.981898
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -12.682
flat angles P-C4'-P energy: -9.194
tors. eta vs tors. theta energy: -8.395
Dist. restrs. and SS energy: 5.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -149.843732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.843732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.655886 (E_RNA)
where:
Base-Base interactions energy: -97.410
where: short stacking energy: -31.952
Base-Backbone interact. energy: -0.300
local terms energy: -56.945685
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -9.890
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -2.090
Dist. restrs. and SS energy: 4.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -166.609075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.134011 (E_RNA)
where:
Base-Base interactions energy: -102.767
where: short stacking energy: -39.666
Base-Backbone interact. energy: -0.228
local terms energy: -67.449900
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -13.193
flat angles C4'-P-C4' energy: -17.033
flat angles P-C4'-P energy: -9.198
tors. eta vs tors. theta energy: -9.795
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -154.131337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.131337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.856060 (E_RNA)
where:
Base-Base interactions energy: -98.020
where: short stacking energy: -42.002
Base-Backbone interact. energy: -0.111
local terms energy: -62.725657
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -17.477
flat angles C4'-P-C4' energy: -10.300
flat angles P-C4'-P energy: -9.854
tors. eta vs tors. theta energy: -12.421
Dist. restrs. and SS energy: 6.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -158.433050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.433050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.765049 (E_RNA)
where:
Base-Base interactions energy: -98.056
where: short stacking energy: -42.227
Base-Backbone interact. energy: -0.288
local terms energy: -64.982133
where:
bonds (distance) C4'-P energy: -7.692
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -13.872
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -14.448
Dist. restrs. and SS energy: 4.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -125.504050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.813069 (E_RNA)
where:
Base-Base interactions energy: -79.020
where: short stacking energy: -24.292
Base-Backbone interact. energy: -0.226
local terms energy: -52.218115
where:
bonds (distance) C4'-P energy: -12.559
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -9.388
flat angles P-C4'-P energy: -13.772
tors. eta vs tors. theta energy: 1.133
Dist. restrs. and SS energy: 5.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -216.409012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.409012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.323540 (E_RNA)
where:
Base-Base interactions energy: -145.169
where: short stacking energy: -59.413
Base-Backbone interact. energy: -0.104
local terms energy: -72.050701
where:
bonds (distance) C4'-P energy: -13.502
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -15.231
flat angles P-C4'-P energy: -14.484
tors. eta vs tors. theta energy: -11.537
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -193.690008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.690008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.469376 (E_RNA)
where:
Base-Base interactions energy: -132.854
where: short stacking energy: -57.751
Base-Backbone interact. energy: 2.425
local terms energy: -66.040291
where:
bonds (distance) C4'-P energy: -16.145
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -15.963
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -10.041
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -185.976235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.468986 (E_RNA)
where:
Base-Base interactions energy: -116.230
where: short stacking energy: -43.966
Base-Backbone interact. energy: -0.085
local terms energy: -72.153776
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -14.526
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -10.241
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -177.791190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.791190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.578924 (E_RNA)
where:
Base-Base interactions energy: -117.954
where: short stacking energy: -49.893
Base-Backbone interact. energy: -0.115
local terms energy: -61.515624
where:
bonds (distance) C4'-P energy: -13.106
bonds (distance) P-C4' energy: -11.969
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -7.192
tors. eta vs tors. theta energy: -11.896
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -143.832657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.832657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.944651 (E_RNA)
where:
Base-Base interactions energy: -93.608
where: short stacking energy: -25.905
Base-Backbone interact. energy: -0.173
local terms energy: -55.163641
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -15.154
flat angles C4'-P-C4' energy: -11.920
flat angles P-C4'-P energy: -7.242
tors. eta vs tors. theta energy: -1.583
Dist. restrs. and SS energy: 5.112 (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: 6
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -156.128191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.128191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.791850 (E_RNA)
where:
Base-Base interactions energy: -91.896
where: short stacking energy: -27.929
Base-Backbone interact. energy: -0.067
local terms energy: -68.829030
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -15.448
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -11.123
tors. eta vs tors. theta energy: -12.907
Dist. restrs. and SS energy: 4.664 (S_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: 11
Temperature: 1.285714
Total energy: -166.100059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.100059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.338825 (E_RNA)
where:
Base-Base interactions energy: -110.982
where: short stacking energy: -32.594
Base-Backbone interact. energy: -0.318
local terms energy: -57.039131
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -10.635
flat angles C4'-P-C4' energy: -14.243
flat angles P-C4'-P energy: -7.451
tors. eta vs tors. theta energy: -9.506
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -142.187846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.187846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.282113 (E_RNA)
where:
Base-Base interactions energy: -98.616
where: short stacking energy: -37.141
Base-Backbone interact. energy: -0.221
local terms energy: -47.974825
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -12.453
flat angles C4'-P-C4' energy: -4.897
flat angles P-C4'-P energy: -11.393
tors. eta vs tors. theta energy: -7.742
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -192.662999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.662999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.716442 (E_RNA)
where:
Base-Base interactions energy: -129.578
where: short stacking energy: -54.478
Base-Backbone interact. energy: -0.238
local terms energy: -65.985634
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -12.152
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -11.365
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -213.434253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.434253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.124059 (E_RNA)
where:
Base-Base interactions energy: -137.132
where: short stacking energy: -56.403
Base-Backbone interact. energy: -0.082
local terms energy: -79.732029
where:
bonds (distance) C4'-P energy: -17.215
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -18.580
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -10.508
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -168.341484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.341484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.638897 (E_RNA)
where:
Base-Base interactions energy: -107.124
where: short stacking energy: -52.219
Base-Backbone interact. energy: -0.109
local terms energy: -66.685277
where:
bonds (distance) C4'-P energy: -13.788
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -10.013
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -175.892086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.892086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.686742 (E_RNA)
where:
Base-Base interactions energy: -110.233
where: short stacking energy: -35.695
Base-Backbone interact. energy: -0.278
local terms energy: -68.346870
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -12.794
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -12.102
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -169.950212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.950212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.450936 (E_RNA)
where:
Base-Base interactions energy: -109.885
where: short stacking energy: -36.708
Base-Backbone interact. energy: 0.569
local terms energy: -63.134746
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -6.413
tors. eta vs tors. theta energy: -4.914
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -107.772873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.260269 (E_RNA)
where:
Base-Base interactions energy: -57.523
where: short stacking energy: -15.066
Base-Backbone interact. energy: -1.047
local terms energy: -60.567689
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -14.232
flat angles P-C4'-P energy: -8.542
tors. eta vs tors. theta energy: -4.002
Dist. restrs. and SS energy: 10.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -147.474239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.474239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.225456 (E_RNA)
where:
Base-Base interactions energy: -113.933
where: short stacking energy: -45.014
Base-Backbone interact. energy: -0.631
local terms energy: -43.010008
where:
bonds (distance) C4'-P energy: -7.218
bonds (distance) P-C4' energy: -6.895
flat angles C4'-P-C4' energy: -9.515
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -6.773
Dist. restrs. and SS energy: 9.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -146.250229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.250229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.572768 (E_RNA)
where:
Base-Base interactions energy: -100.827
where: short stacking energy: -32.881
Base-Backbone interact. energy: -0.283
local terms energy: -47.507608
where:
bonds (distance) C4'-P energy: -9.177
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -9.402
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -193.295082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.295082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.651633 (E_RNA)
where:
Base-Base interactions energy: -129.101
where: short stacking energy: -48.808
Base-Backbone interact. energy: -0.209
local terms energy: -64.533077
where:
bonds (distance) C4'-P energy: -17.056
bonds (distance) P-C4' energy: -14.899
flat angles C4'-P-C4' energy: -8.689
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -11.655
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -217.074688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.074688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.117902 (E_RNA)
where:
Base-Base interactions energy: -141.000
where: short stacking energy: -56.977
Base-Backbone interact. energy: -0.039
local terms energy: -76.079135
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -16.401
flat angles P-C4'-P energy: -14.833
tors. eta vs tors. theta energy: -13.278
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -182.807366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.807366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.020342 (E_RNA)
where:
Base-Base interactions energy: -124.733
where: short stacking energy: -51.146
Base-Backbone interact. energy: -0.138
local terms energy: -61.015124
where:
bonds (distance) C4'-P energy: -12.622
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -10.529
flat angles P-C4'-P energy: -9.534
tors. eta vs tors. theta energy: -9.973
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -165.351798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.351798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.027956 (E_RNA)
where:
Base-Base interactions energy: -103.185
where: short stacking energy: -33.991
Base-Backbone interact. energy: -0.391
local terms energy: -64.452263
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -14.926
flat angles P-C4'-P energy: -9.920
tors. eta vs tors. theta energy: -7.335
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -180.998509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.977715 (E_RNA)
where:
Base-Base interactions energy: -118.737
where: short stacking energy: -45.291
Base-Backbone interact. energy: -0.127
local terms energy: -65.186425
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -14.070
flat angles C4'-P-C4' energy: -11.104
flat angles P-C4'-P energy: -10.567
tors. eta vs tors. theta energy: -11.873
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -156.287199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.287199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.447757 (E_RNA)
where:
Base-Base interactions energy: -95.897
where: short stacking energy: -34.752
Base-Backbone interact. energy: -0.416
local terms energy: -65.134678
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -13.763
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -10.883
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -98.135832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.135832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.442899 (E_RNA)
where:
Base-Base interactions energy: -64.745
where: short stacking energy: -21.871
Base-Backbone interact. energy: -0.299
local terms energy: -41.550896
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -3.269
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: 1.324
Dist. restrs. and SS energy: 8.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -135.252708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.936932 (E_RNA)
where:
Base-Base interactions energy: -94.597
where: short stacking energy: -28.117
Base-Backbone interact. energy: 0.930
local terms energy: -44.368138
where:
bonds (distance) C4'-P energy: -11.476
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -3.880
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -3.480
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -216.632278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.632278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.837415 (E_RNA)
where:
Base-Base interactions energy: -139.805
where: short stacking energy: -54.338
Base-Backbone interact. energy: -0.005
local terms energy: -77.026541
where:
bonds (distance) C4'-P energy: -15.671
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -17.044
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -10.169
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -192.035066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.035066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.820707 (E_RNA)
where:
Base-Base interactions energy: -129.585
where: short stacking energy: -52.006
Base-Backbone interact. energy: -0.369
local terms energy: -63.329258
where:
bonds (distance) C4'-P energy: -12.824
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -8.987
flat angles P-C4'-P energy: -10.525
tors. eta vs tors. theta energy: -12.434
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -189.424293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.424293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.009589 (E_RNA)
where:
Base-Base interactions energy: -118.656
where: short stacking energy: -56.693
Base-Backbone interact. energy: -0.696
local terms energy: -72.744840
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -15.859
flat angles C4'-P-C4' energy: -10.856
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -14.042
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -180.710614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.710614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.823197 (E_RNA)
where:
Base-Base interactions energy: -120.270
where: short stacking energy: -56.050
Base-Backbone interact. energy: 0.546
local terms energy: -63.099275
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -17.986
flat angles C4'-P-C4' energy: -14.837
flat angles P-C4'-P energy: -3.568
tors. eta vs tors. theta energy: -10.879
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -173.961984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.961984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.852191 (E_RNA)
where:
Base-Base interactions energy: -117.324
where: short stacking energy: -40.716
Base-Backbone interact. energy: -0.098
local terms energy: -59.503995
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -13.428
flat angles C4'-P-C4' energy: -10.002
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -9.403
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -157.965757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.965757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.171456 (E_RNA)
where:
Base-Base interactions energy: -97.483
where: short stacking energy: -35.676
Base-Backbone interact. energy: -0.519
local terms energy: -67.135296
where:
bonds (distance) C4'-P energy: -15.752
bonds (distance) P-C4' energy: -14.434
flat angles C4'-P-C4' energy: -17.562
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -9.018
Dist. restrs. and SS energy: 5.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -135.578136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.578136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.139771 (E_RNA)
where:
Base-Base interactions energy: -86.287
where: short stacking energy: -37.070
Base-Backbone interact. energy: -0.122
local terms energy: -55.730391
where:
bonds (distance) C4'-P energy: -9.280
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: -6.163
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -96.943411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.943411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.971984 (E_RNA)
where:
Base-Base interactions energy: -51.888
where: short stacking energy: -10.603
Base-Backbone interact. energy: -0.709
local terms energy: -50.610409
where:
bonds (distance) C4'-P energy: -16.703
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -5.888
tors. eta vs tors. theta energy: 1.033
Dist. restrs. and SS energy: 6.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -232.347896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.347896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.873086 (E_RNA)
where:
Base-Base interactions energy: -153.897
where: short stacking energy: -72.895
Base-Backbone interact. energy: -0.007
local terms energy: -78.969474
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -16.791
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -17.771
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -203.040166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.040166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.618592 (E_RNA)
where:
Base-Base interactions energy: -131.396
where: short stacking energy: -51.816
Base-Backbone interact. energy: -0.133
local terms energy: -72.090545
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -11.669
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -188.442117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.442117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.036046 (E_RNA)
where:
Base-Base interactions energy: -130.728
where: short stacking energy: -50.800
Base-Backbone interact. energy: -0.275
local terms energy: -58.032494
where:
bonds (distance) C4'-P energy: -12.016
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -5.356
flat angles P-C4'-P energy: -8.754
tors. eta vs tors. theta energy: -14.655
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -181.107138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.107138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.384079 (E_RNA)
where:
Base-Base interactions energy: -120.755
where: short stacking energy: -48.104
Base-Backbone interact. energy: 0.865
local terms energy: -64.560863
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -9.547
tors. eta vs tors. theta energy: -13.390
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -187.280612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.280612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.556384 (E_RNA)
where:
Base-Base interactions energy: -125.565
where: short stacking energy: -49.368
Base-Backbone interact. energy: 0.857
local terms energy: -63.848387
where:
bonds (distance) C4'-P energy: -11.475
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -3.896
tors. eta vs tors. theta energy: -12.244
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -132.010536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.010536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.443632 (E_RNA)
where:
Base-Base interactions energy: -88.885
where: short stacking energy: -31.586
Base-Backbone interact. energy: 5.333
local terms energy: -53.890773
where:
bonds (distance) C4'-P energy: -17.412
bonds (distance) P-C4' energy: -14.460
flat angles C4'-P-C4' energy: -12.999
flat angles P-C4'-P energy: -4.491
tors. eta vs tors. theta energy: -4.529
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -146.853256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.853256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.791360 (E_RNA)
where:
Base-Base interactions energy: -102.923
where: short stacking energy: -29.689
Base-Backbone interact. energy: -0.295
local terms energy: -48.573914
where:
bonds (distance) C4'-P energy: -11.591
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -11.556
flat angles P-C4'-P energy: -6.388
tors. eta vs tors. theta energy: -5.130
Dist. restrs. and SS energy: 4.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -77.118946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.394850 (E_RNA)
where:
Base-Base interactions energy: -40.868
where: short stacking energy: -21.113
Base-Backbone interact. energy: -0.622
local terms energy: -46.405015
where:
bonds (distance) C4'-P energy: -14.004
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -8.625
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: 0.793
Dist. restrs. and SS energy: 10.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -240.831234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.065789 (E_RNA)
where:
Base-Base interactions energy: -164.993
where: short stacking energy: -74.554
Base-Backbone interact. energy: -0.023
local terms energy: -76.936813
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -14.117
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -19.813
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -212.084438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.084438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.651843 (E_RNA)
where:
Base-Base interactions energy: -142.929
where: short stacking energy: -56.545
Base-Backbone interact. energy: -0.336
local terms energy: -69.954918
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -12.687
flat angles C4'-P-C4' energy: -13.358
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -15.220
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -174.513568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.174393 (E_RNA)
where:
Base-Base interactions energy: -110.878
where: short stacking energy: -44.426
Base-Backbone interact. energy: 0.602
local terms energy: -68.474273
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -9.986
tors. eta vs tors. theta energy: -12.456
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -188.222890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.222890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.512771 (E_RNA)
where:
Base-Base interactions energy: -124.447
where: short stacking energy: -56.050
Base-Backbone interact. energy: -0.257
local terms energy: -67.473173
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -13.344
flat angles P-C4'-P energy: -10.271
tors. eta vs tors. theta energy: -15.558
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -180.332490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.332490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.261491 (E_RNA)
where:
Base-Base interactions energy: -115.867
where: short stacking energy: -52.572
Base-Backbone interact. energy: -0.224
local terms energy: -66.170509
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -11.322
flat angles C4'-P-C4' energy: -14.641
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -15.145
Dist. restrs. and SS energy: 1.929 (S_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: 16
Temperature: 1.221429
Total energy: -150.649935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.649935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.077583 (E_RNA)
where:
Base-Base interactions energy: -92.356
where: short stacking energy: -25.880
Base-Backbone interact. energy: -0.224
local terms energy: -62.912006
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -11.325
flat angles C4'-P-C4' energy: -15.137
flat angles P-C4'-P energy: -8.174
tors. eta vs tors. theta energy: -10.049
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -142.022807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.314960 (E_RNA)
where:
Base-Base interactions energy: -88.920
where: short stacking energy: -24.678
Base-Backbone interact. energy: -0.408
local terms energy: -61.044177
where:
bonds (distance) C4'-P energy: -15.534
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -14.369
flat angles P-C4'-P energy: -7.242
tors. eta vs tors. theta energy: -5.379
Dist. restrs. and SS energy: 7.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -107.395980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.395980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.804104 (E_RNA)
where:
Base-Base interactions energy: -74.961
where: short stacking energy: -19.957
Base-Backbone interact. energy: -0.664
local terms energy: -43.179393
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -15.422
flat angles C4'-P-C4' energy: -5.642
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: 1.344
Dist. restrs. and SS energy: 11.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -246.671036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.781332 (E_RNA)
where:
Base-Base interactions energy: -158.490
where: short stacking energy: -75.423
Base-Backbone interact. energy: -0.186
local terms energy: -89.344620
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -18.914
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -21.852
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -202.616431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.616431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.221165 (E_RNA)
where:
Base-Base interactions energy: -135.924
where: short stacking energy: -47.563
Base-Backbone interact. energy: -0.421
local terms energy: -70.897265
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -16.591
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -12.075
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -175.488928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.488928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.026086 (E_RNA)
where:
Base-Base interactions energy: -115.462
where: short stacking energy: -29.911
Base-Backbone interact. energy: -0.172
local terms energy: -64.860377
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -16.063
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -5.106
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -182.523319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.523319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.539216 (E_RNA)
where:
Base-Base interactions energy: -117.598
where: short stacking energy: -53.938
Base-Backbone interact. energy: -0.258
local terms energy: -69.682754
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -12.382
flat angles C4'-P-C4' energy: -17.525
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -12.867
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -182.095597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.095597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.348607 (E_RNA)
where:
Base-Base interactions energy: -123.889
where: short stacking energy: -46.257
Base-Backbone interact. energy: -0.610
local terms energy: -60.849630
where:
bonds (distance) C4'-P energy: -13.721
bonds (distance) P-C4' energy: -16.246
flat angles C4'-P-C4' energy: -14.717
flat angles P-C4'-P energy: -9.610
tors. eta vs tors. theta energy: -6.556
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -169.643615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.643615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.136084 (E_RNA)
where:
Base-Base interactions energy: -110.856
where: short stacking energy: -39.094
Base-Backbone interact. energy: -0.166
local terms energy: -63.255696
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -13.389
flat angles C4'-P-C4' energy: -18.511
flat angles P-C4'-P energy: -6.475
tors. eta vs tors. theta energy: -11.416
Dist. restrs. and SS energy: 4.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -138.672368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.352496 (E_RNA)
where:
Base-Base interactions energy: -96.252
where: short stacking energy: -27.014
Base-Backbone interact. energy: -0.455
local terms energy: -51.084722
where:
bonds (distance) C4'-P energy: -10.051
bonds (distance) P-C4' energy: -11.950
flat angles C4'-P-C4' energy: -14.518
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -6.175
Dist. restrs. and SS energy: 8.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -110.344022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.344022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.850831 (E_RNA)
where:
Base-Base interactions energy: -69.380
where: short stacking energy: -19.079
Base-Backbone interact. energy: -0.461
local terms energy: -46.009100
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -14.044
flat angles C4'-P-C4' energy: -15.198
flat angles P-C4'-P energy: -3.822
tors. eta vs tors. theta energy: -0.043
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -251.244787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.244787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.385154 (E_RNA)
where:
Base-Base interactions energy: -163.968
where: short stacking energy: -81.246
Base-Backbone interact. energy: -0.222
local terms energy: -89.344203
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -14.126
flat angles C4'-P-C4' energy: -21.211
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -23.086
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -207.121439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.172626 (E_RNA)
where:
Base-Base interactions energy: -132.925
where: short stacking energy: -54.517
Base-Backbone interact. energy: -0.515
local terms energy: -77.011342
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -18.193
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -12.379
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -185.363292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.363292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.707402 (E_RNA)
where:
Base-Base interactions energy: -121.585
where: short stacking energy: -46.588
Base-Backbone interact. energy: -0.158
local terms energy: -65.963922
where:
bonds (distance) C4'-P energy: -17.901
bonds (distance) P-C4' energy: -14.123
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: -10.580
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. 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: -168.098091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.098091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.191971 (E_RNA)
where:
Base-Base interactions energy: -114.309
where: short stacking energy: -22.106
Base-Backbone interact. energy: -0.143
local terms energy: -59.127957
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -10.666
flat angles C4'-P-C4' energy: -14.579
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -5.934
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -190.941906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.626596 (E_RNA)
where:
Base-Base interactions energy: -130.535
where: short stacking energy: -46.054
Base-Backbone interact. energy: -1.510
local terms energy: -60.582194
where:
bonds (distance) C4'-P energy: -14.047
bonds (distance) P-C4' energy: -17.307
flat angles C4'-P-C4' energy: -11.106
flat angles P-C4'-P energy: -6.591
tors. eta vs tors. theta energy: -11.531
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -162.400102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.400102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.131750 (E_RNA)
where:
Base-Base interactions energy: -118.120
where: short stacking energy: -34.124
Base-Backbone interact. energy: -0.329
local terms energy: -49.682644
where:
bonds (distance) C4'-P energy: -13.148
bonds (distance) P-C4' energy: -7.157
flat angles C4'-P-C4' energy: -15.350
flat angles P-C4'-P energy: -9.356
tors. eta vs tors. theta energy: -4.672
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -119.458782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.458782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.254576 (E_RNA)
where:
Base-Base interactions energy: -80.706
where: short stacking energy: -26.596
Base-Backbone interact. energy: -1.372
local terms energy: -47.176556
where:
bonds (distance) C4'-P energy: -9.019
bonds (distance) P-C4' energy: -10.370
flat angles C4'-P-C4' energy: -11.974
flat angles P-C4'-P energy: -9.083
tors. eta vs tors. theta energy: -6.730
Dist. restrs. and SS energy: 9.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -106.296670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.125809 (E_RNA)
where:
Base-Base interactions energy: -67.292
where: short stacking energy: -22.510
Base-Backbone interact. energy: -0.271
local terms energy: -47.035146
where:
bonds (distance) C4'-P energy: -11.388
bonds (distance) P-C4' energy: -12.490
flat angles C4'-P-C4' energy: -14.511
flat angles P-C4'-P energy: -8.324
tors. eta vs tors. theta energy: -0.323
Dist. restrs. and SS energy: 7.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -247.115235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.115235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.247971 (E_RNA)
where:
Base-Base interactions energy: -164.310
where: short stacking energy: -77.844
Base-Backbone interact. energy: -0.178
local terms energy: -84.120192
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -16.525
flat angles P-C4'-P energy: -13.855
tors. eta vs tors. theta energy: -22.387
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -210.903434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.903434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.392147 (E_RNA)
where:
Base-Base interactions energy: -141.442
where: short stacking energy: -60.399
Base-Backbone interact. energy: -0.555
local terms energy: -71.578597
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -12.634
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -189.312070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.312070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.972275 (E_RNA)
where:
Base-Base interactions energy: -122.578
where: short stacking energy: -44.126
Base-Backbone interact. energy: -0.184
local terms energy: -68.247025
where:
bonds (distance) C4'-P energy: -12.460
bonds (distance) P-C4' energy: -14.700
flat angles C4'-P-C4' energy: -18.184
flat angles P-C4'-P energy: -13.504
tors. eta vs tors. theta energy: -9.398
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -187.383258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.060241 (E_RNA)
where:
Base-Base interactions energy: -120.191
where: short stacking energy: -44.322
Base-Backbone interact. energy: -0.431
local terms energy: -67.437706
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -12.551
flat angles C4'-P-C4' energy: -15.147
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -14.081
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -163.667235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.667235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.323484 (E_RNA)
where:
Base-Base interactions energy: -113.029
where: short stacking energy: -36.024
Base-Backbone interact. energy: 0.982
local terms energy: -55.276376
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -12.722
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -6.124
tors. eta vs tors. theta energy: -6.518
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -120.781755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.781755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.293208 (E_RNA)
where:
Base-Base interactions energy: -78.666
where: short stacking energy: -31.962
Base-Backbone interact. energy: 2.235
local terms energy: -50.570090
where:
bonds (distance) C4'-P energy: -9.933
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -10.486
flat angles P-C4'-P energy: -7.352
tors. eta vs tors. theta energy: -6.146
Dist. restrs. and SS energy: 5.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -150.907554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.907554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.814031 (E_RNA)
where:
Base-Base interactions energy: -104.974
where: short stacking energy: -39.634
Base-Backbone interact. energy: -0.053
local terms energy: -49.787577
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -7.936
flat angles C4'-P-C4' energy: -17.531
flat angles P-C4'-P energy: -5.553
tors. eta vs tors. theta energy: -5.066
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -94.672731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.672731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.973250 (E_RNA)
where:
Base-Base interactions energy: -53.102
where: short stacking energy: -15.448
Base-Backbone interact. energy: 1.151
local terms energy: -50.022059
where:
bonds (distance) C4'-P energy: -8.803
bonds (distance) P-C4' energy: -13.675
flat angles C4'-P-C4' energy: -12.890
flat angles P-C4'-P energy: -12.174
tors. eta vs tors. theta energy: -2.480
Dist. restrs. and SS energy: 7.301 (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: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -253.668227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.668227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.668227 (E_RNA)
where:
Base-Base interactions energy: -168.417
where: short stacking energy: -79.906
Base-Backbone interact. energy: -0.010
local terms energy: -85.860168
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -14.603
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -23.748
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -209.608270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.042843 (E_RNA)
where:
Base-Base interactions energy: -135.192
where: short stacking energy: -56.362
Base-Backbone interact. energy: -0.644
local terms energy: -74.367608
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -14.638
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -14.489
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -211.471258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.471258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.179730 (E_RNA)
where:
Base-Base interactions energy: -138.145
where: short stacking energy: -59.650
Base-Backbone interact. energy: -0.104
local terms energy: -74.786312
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -13.918
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -196.397912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.397912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.699339 (E_RNA)
where:
Base-Base interactions energy: -127.787
where: short stacking energy: -57.561
Base-Backbone interact. energy: -0.008
local terms energy: -71.187135
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -15.319
flat angles C4'-P-C4' energy: -11.277
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -17.141
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -174.488466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.488466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.349347 (E_RNA)
where:
Base-Base interactions energy: -114.893
where: short stacking energy: -38.925
Base-Backbone interact. energy: -0.109
local terms energy: -62.346608
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -11.552
flat angles C4'-P-C4' energy: -12.464
flat angles P-C4'-P energy: -9.350
tors. eta vs tors. theta energy: -10.452
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -122.452865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.452865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.528199 (E_RNA)
where:
Base-Base interactions energy: -86.029
where: short stacking energy: -30.079
Base-Backbone interact. energy: -0.120
local terms energy: -44.012835
where:
bonds (distance) C4'-P energy: -11.635
bonds (distance) P-C4' energy: -14.268
flat angles C4'-P-C4' energy: -8.115
flat angles P-C4'-P energy: -9.219
tors. eta vs tors. theta energy: -0.775
Dist. restrs. and SS energy: 7.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -159.392771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.392771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.620310 (E_RNA)
where:
Base-Base interactions energy: -98.072
where: short stacking energy: -32.610
Base-Backbone interact. energy: -0.040
local terms energy: -65.724609
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -11.533
flat angles C4'-P-C4' energy: -16.306
flat angles P-C4'-P energy: -10.368
tors. eta vs tors. theta energy: -11.495
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -98.149282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.149282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.858402 (E_RNA)
where:
Base-Base interactions energy: -68.102
where: short stacking energy: -15.813
Base-Backbone interact. energy: 1.119
local terms energy: -39.907429
where:
bonds (distance) C4'-P energy: -13.121
bonds (distance) P-C4' energy: -11.145
flat angles C4'-P-C4' energy: -10.500
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: 0.358
Dist. restrs. and SS energy: 8.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -248.204046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.204046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.326092 (E_RNA)
where:
Base-Base interactions energy: -164.802
where: short stacking energy: -75.325
Base-Backbone interact. energy: -0.001
local terms energy: -87.417368
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -22.906
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.893 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -211.012006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.012006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.812794 (E_RNA)
where:
Base-Base interactions energy: -141.593
where: short stacking energy: -56.571
Base-Backbone interact. energy: -0.100
local terms energy: -72.749549
where:
bonds (distance) C4'-P energy: -12.726
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -14.650
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -204.590267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.590267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.433281 (E_RNA)
where:
Base-Base interactions energy: -130.401
where: short stacking energy: -44.660
Base-Backbone interact. energy: -0.253
local terms energy: -75.525408
where:
bonds (distance) C4'-P energy: -17.713
bonds (distance) P-C4' energy: -16.981
flat angles C4'-P-C4' energy: -16.567
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -12.003
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -192.231156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.231156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.509670 (E_RNA)
where:
Base-Base interactions energy: -127.080
where: short stacking energy: -47.542
Base-Backbone interact. energy: -0.325
local terms energy: -67.104249
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -17.080
flat angles C4'-P-C4' energy: -11.167
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -10.207
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -167.909093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.909093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.585023 (E_RNA)
where:
Base-Base interactions energy: -106.475
where: short stacking energy: -45.966
Base-Backbone interact. energy: -0.115
local terms energy: -63.808939
where:
bonds (distance) C4'-P energy: -12.289
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -10.973
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -13.648
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -149.569966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.569966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.706142 (E_RNA)
where:
Base-Base interactions energy: -103.274
where: short stacking energy: -30.213
Base-Backbone interact. energy: -0.120
local terms energy: -50.311444
where:
bonds (distance) C4'-P energy: -11.035
bonds (distance) P-C4' energy: -15.659
flat angles C4'-P-C4' energy: -13.646
flat angles P-C4'-P energy: -4.245
tors. eta vs tors. theta energy: -5.727
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -116.297235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.297235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.685780 (E_RNA)
where:
Base-Base interactions energy: -74.622
where: short stacking energy: -30.344
Base-Backbone interact. energy: -0.153
local terms energy: -53.910706
where:
bonds (distance) C4'-P energy: -8.845
bonds (distance) P-C4' energy: -19.186
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -5.685
tors. eta vs tors. theta energy: -4.201
Dist. restrs. and SS energy: 12.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -105.912610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.912610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.728159 (E_RNA)
where:
Base-Base interactions energy: -68.951
where: short stacking energy: -23.536
Base-Backbone interact. energy: 0.371
local terms energy: -45.147752
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -4.666
flat angles P-C4'-P energy: -3.783
tors. eta vs tors. theta energy: 1.094
Dist. restrs. and SS energy: 7.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -246.350650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.350650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.587465 (E_RNA)
where:
Base-Base interactions energy: -167.306
where: short stacking energy: -74.323
Base-Backbone interact. energy: -0.081
local terms energy: -80.947958
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -13.745
tors. eta vs tors. theta energy: -20.639
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -202.400452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.162599 (E_RNA)
where:
Base-Base interactions energy: -129.794
where: short stacking energy: -54.119
Base-Backbone interact. energy: -0.096
local terms energy: -75.728319
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -17.873
flat angles C4'-P-C4' energy: -15.918
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -13.507
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -190.717670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.717670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.674197 (E_RNA)
where:
Base-Base interactions energy: -123.312
where: short stacking energy: -48.373
Base-Backbone interact. energy: -0.579
local terms energy: -69.783228
where:
bonds (distance) C4'-P energy: -14.654
bonds (distance) P-C4' energy: -17.333
flat angles C4'-P-C4' energy: -15.955
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -10.563
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -200.202646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.202646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.321498 (E_RNA)
where:
Base-Base interactions energy: -128.436
where: short stacking energy: -53.553
Base-Backbone interact. energy: -0.263
local terms energy: -73.091066
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -15.740
flat angles P-C4'-P energy: -9.063
tors. eta vs tors. theta energy: -15.032
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -176.054303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.054303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.051363 (E_RNA)
where:
Base-Base interactions energy: -115.611
where: short stacking energy: -44.731
Base-Backbone interact. energy: -0.108
local terms energy: -64.382178
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -13.081
flat angles C4'-P-C4' energy: -13.170
flat angles P-C4'-P energy: -10.517
tors. eta vs tors. theta energy: -10.576
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -177.777597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.777597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.660010 (E_RNA)
where:
Base-Base interactions energy: -122.337
where: short stacking energy: -47.272
Base-Backbone interact. energy: -0.120
local terms energy: -58.349466
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -7.744
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -9.086
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -97.582784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.582784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.107201 (E_RNA)
where:
Base-Base interactions energy: -58.312
where: short stacking energy: -22.781
Base-Backbone interact. energy: 0.132
local terms energy: -47.927336
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -6.886
flat angles C4'-P-C4' energy: -12.899
flat angles P-C4'-P energy: -6.891
tors. eta vs tors. theta energy: -6.473
Dist. restrs. and SS energy: 8.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -101.547605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.547605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.650536 (E_RNA)
where:
Base-Base interactions energy: -63.347
where: short stacking energy: -18.420
Base-Backbone interact. energy: 0.052
local terms energy: -46.243055
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -10.731
flat angles P-C4'-P energy: -1.444
tors. eta vs tors. theta energy: 1.507
Dist. restrs. and SS energy: 7.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -249.800949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.800949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.395641 (E_RNA)
where:
Base-Base interactions energy: -167.527
where: short stacking energy: -79.845
Base-Backbone interact. energy: -0.348
local terms energy: -82.896037
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -12.786
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -20.990
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -198.830599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.830599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.792286 (E_RNA)
where:
Base-Base interactions energy: -127.713
where: short stacking energy: -47.090
Base-Backbone interact. energy: -0.296
local terms energy: -71.783803
where:
bonds (distance) C4'-P energy: -19.663
bonds (distance) P-C4' energy: -15.791
flat angles C4'-P-C4' energy: -15.109
flat angles P-C4'-P energy: -11.295
tors. eta vs tors. theta energy: -9.925
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -193.058638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.058638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.163339 (E_RNA)
where:
Base-Base interactions energy: -130.071
where: short stacking energy: -45.917
Base-Backbone interact. energy: -0.301
local terms energy: -65.427917
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -12.473
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -10.790
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -189.262683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.262683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.953949 (E_RNA)
where:
Base-Base interactions energy: -129.557
where: short stacking energy: -46.100
Base-Backbone interact. energy: 0.079
local terms energy: -60.475930
where:
bonds (distance) C4'-P energy: -9.966
bonds (distance) P-C4' energy: -13.373
flat angles C4'-P-C4' energy: -13.309
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -12.815
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -173.541917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.541917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.148955 (E_RNA)
where:
Base-Base interactions energy: -104.067
where: short stacking energy: -38.356
Base-Backbone interact. energy: -0.114
local terms energy: -72.144453
where:
bonds (distance) C4'-P energy: -16.707
bonds (distance) P-C4' energy: -14.587
flat angles C4'-P-C4' energy: -11.244
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -18.124
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -172.962330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.962330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.931033 (E_RNA)
where:
Base-Base interactions energy: -110.168
where: short stacking energy: -39.664
Base-Backbone interact. energy: 0.569
local terms energy: -66.332457
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -11.343
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -7.808
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -99.845001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.845001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.699150 (E_RNA)
where:
Base-Base interactions energy: -63.205
where: short stacking energy: -26.985
Base-Backbone interact. energy: 1.355
local terms energy: -48.849389
where:
bonds (distance) C4'-P energy: -11.781
bonds (distance) P-C4' energy: -15.584
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -3.556
tors. eta vs tors. theta energy: -1.127
Dist. restrs. and SS energy: 10.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -142.266804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.266804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.368355 (E_RNA)
where:
Base-Base interactions energy: -95.108
where: short stacking energy: -37.713
Base-Backbone interact. energy: -0.187
local terms energy: -53.487229
where:
bonds (distance) C4'-P energy: -12.112
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -14.652
flat angles P-C4'-P energy: -3.372
tors. eta vs tors. theta energy: -5.058
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -248.756066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.756066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.043072 (E_RNA)
where:
Base-Base interactions energy: -161.431
where: short stacking energy: -75.448
Base-Backbone interact. energy: -0.304
local terms energy: -88.759400
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -19.047
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -20.340
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -189.793082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.793082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.943243 (E_RNA)
where:
Base-Base interactions energy: -126.225
where: short stacking energy: -41.220
Base-Backbone interact. energy: -0.275
local terms energy: -64.508278
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -12.221
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -8.710
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -218.140870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.140870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.755628 (E_RNA)
where:
Base-Base interactions energy: -142.808
where: short stacking energy: -59.576
Base-Backbone interact. energy: -0.491
local terms energy: -75.455995
where:
bonds (distance) C4'-P energy: -14.493
bonds (distance) P-C4' energy: -17.212
flat angles C4'-P-C4' energy: -14.885
flat angles P-C4'-P energy: -8.760
tors. eta vs tors. theta energy: -20.106
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -193.664654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.664654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.268453 (E_RNA)
where:
Base-Base interactions energy: -124.607
where: short stacking energy: -54.728
Base-Backbone interact. energy: -0.697
local terms energy: -69.964012
where:
bonds (distance) C4'-P energy: -12.235
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -14.497
flat angles P-C4'-P energy: -8.420
tors. eta vs tors. theta energy: -16.183
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -158.201990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.256261 (E_RNA)
where:
Base-Base interactions energy: -103.429
where: short stacking energy: -41.818
Base-Backbone interact. energy: -0.098
local terms energy: -57.851471
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -13.936
flat angles C4'-P-C4' energy: -14.665
flat angles P-C4'-P energy: -10.803
tors. eta vs tors. theta energy: -4.201
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -156.044213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.044213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.052699 (E_RNA)
where:
Base-Base interactions energy: -105.901
where: short stacking energy: -45.970
Base-Backbone interact. energy: -0.127
local terms energy: -55.024953
where:
bonds (distance) C4'-P energy: -16.332
bonds (distance) P-C4' energy: -12.913
flat angles C4'-P-C4' energy: -12.284
flat angles P-C4'-P energy: -1.469
tors. eta vs tors. theta energy: -12.027
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -136.992128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.992128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.477633 (E_RNA)
where:
Base-Base interactions energy: -87.991
where: short stacking energy: -31.224
Base-Backbone interact. energy: 0.137
local terms energy: -55.716730
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -18.152
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -7.959
tors. eta vs tors. theta energy: -0.548
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -93.007250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.357101 (E_RNA)
where:
Base-Base interactions energy: -53.720
where: short stacking energy: -20.643
Base-Backbone interact. energy: 0.807
local terms energy: -47.188980
where:
bonds (distance) C4'-P energy: -10.007
bonds (distance) P-C4' energy: -15.051
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -6.500
tors. eta vs tors. theta energy: -1.329
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -244.171555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.171555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.516135 (E_RNA)
where:
Base-Base interactions energy: -159.034
where: short stacking energy: -69.429
Base-Backbone interact. energy: -0.272
local terms energy: -85.210121
where:
bonds (distance) C4'-P energy: -15.435
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -18.480
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -20.831
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -222.173769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.173769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.533107 (E_RNA)
where:
Base-Base interactions energy: -145.121
where: short stacking energy: -66.955
Base-Backbone interact. energy: -0.255
local terms energy: -77.156494
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -17.652
flat angles P-C4'-P energy: -10.571
tors. eta vs tors. theta energy: -18.780
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: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -188.670920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.520735 (E_RNA)
where:
Base-Base interactions energy: -124.491
where: short stacking energy: -46.366
Base-Backbone interact. energy: -0.148
local terms energy: -64.902495
where:
bonds (distance) C4'-P energy: -7.395
bonds (distance) P-C4' energy: -16.403
flat angles C4'-P-C4' energy: -15.576
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -11.965
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -185.741709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.741709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.753721 (E_RNA)
where:
Base-Base interactions energy: -125.177
where: short stacking energy: -49.254
Base-Backbone interact. energy: -0.271
local terms energy: -61.306544
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -13.404
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -7.675
tors. eta vs tors. theta energy: -11.913
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -176.645747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.645747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.494345 (E_RNA)
where:
Base-Base interactions energy: -116.064
where: short stacking energy: -43.907
Base-Backbone interact. energy: -0.579
local terms energy: -63.851302
where:
bonds (distance) C4'-P energy: -14.044
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -7.497
tors. eta vs tors. theta energy: -5.521
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -130.095629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.095629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.863104 (E_RNA)
where:
Base-Base interactions energy: -92.732
where: short stacking energy: -22.852
Base-Backbone interact. energy: 0.805
local terms energy: -47.271316
where:
bonds (distance) C4'-P energy: -10.880
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -11.088
flat angles P-C4'-P energy: -7.709
tors. eta vs tors. theta energy: 0.696
Dist. restrs. and SS energy: 8.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -162.985377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.985377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.135580 (E_RNA)
where:
Base-Base interactions energy: -109.240
where: short stacking energy: -38.489
Base-Backbone interact. energy: -0.597
local terms energy: -56.298542
where:
bonds (distance) C4'-P energy: -14.638
bonds (distance) P-C4' energy: -16.706
flat angles C4'-P-C4' energy: -11.582
flat angles P-C4'-P energy: -3.334
tors. eta vs tors. theta energy: -10.039
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -84.315112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.315112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.768479 (E_RNA)
where:
Base-Base interactions energy: -48.212
where: short stacking energy: -11.266
Base-Backbone interact. energy: -0.714
local terms energy: -39.842042
where:
bonds (distance) C4'-P energy: -8.990
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -10.787
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: 4.238
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -231.530224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.530224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.972632 (E_RNA)
where:
Base-Base interactions energy: -155.827
where: short stacking energy: -63.247
Base-Backbone interact. energy: -0.160
local terms energy: -75.985299
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -14.937
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -18.560
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -240.380579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.380579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.432222 (E_RNA)
where:
Base-Base interactions energy: -157.640
where: short stacking energy: -72.272
Base-Backbone interact. energy: -0.086
local terms energy: -84.212832
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -16.958
flat angles P-C4'-P energy: -12.868
tors. eta vs tors. theta energy: -19.562
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -199.523745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.523745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.951482 (E_RNA)
where:
Base-Base interactions energy: -136.082
where: short stacking energy: -56.831
Base-Backbone interact. energy: -0.486
local terms energy: -64.752946
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -10.007
flat angles C4'-P-C4' energy: -17.372
flat angles P-C4'-P energy: -8.266
tors. eta vs tors. theta energy: -11.263
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -189.515152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.515152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.054329 (E_RNA)
where:
Base-Base interactions energy: -121.987
where: short stacking energy: -45.936
Base-Backbone interact. energy: -0.362
local terms energy: -68.340919
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -8.449
tors. eta vs tors. theta energy: -15.711
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -171.693934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.693934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.575259 (E_RNA)
where:
Base-Base interactions energy: -110.037
where: short stacking energy: -33.552
Base-Backbone interact. energy: -0.052
local terms energy: -64.486574
where:
bonds (distance) C4'-P energy: -12.361
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -8.909
tors. eta vs tors. theta energy: -9.376
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -133.920841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.920841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.768778 (E_RNA)
where:
Base-Base interactions energy: -87.473
where: short stacking energy: -38.509
Base-Backbone interact. energy: -0.073
local terms energy: -57.069302
where:
bonds (distance) C4'-P energy: -15.965
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -11.119
flat angles P-C4'-P energy: -5.395
tors. eta vs tors. theta energy: -7.637
Dist. restrs. and SS energy: 7.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -154.807325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.807325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.638727 (E_RNA)
where:
Base-Base interactions energy: -99.884
where: short stacking energy: -34.759
Base-Backbone interact. energy: -0.267
local terms energy: -58.487136
where:
bonds (distance) C4'-P energy: -10.605
bonds (distance) P-C4' energy: -17.521
flat angles C4'-P-C4' energy: -12.280
flat angles P-C4'-P energy: -6.830
tors. eta vs tors. theta energy: -11.251
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -111.138529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.138529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.542285 (E_RNA)
where:
Base-Base interactions energy: -88.180
where: short stacking energy: -25.924
Base-Backbone interact. energy: -0.621
local terms energy: -31.896816
where:
bonds (distance) C4'-P energy: -14.400
bonds (distance) P-C4' energy: -9.506
flat angles C4'-P-C4' energy: -0.065
flat angles P-C4'-P energy: -8.313
tors. eta vs tors. theta energy: 0.388
Dist. restrs. and SS energy: 8.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -226.080552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.080552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.313927 (E_RNA)
where:
Base-Base interactions energy: -149.583
where: short stacking energy: -66.481
Base-Backbone interact. energy: -0.876
local terms energy: -75.914942
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -18.993
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -16.339
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -234.045955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.045955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.271532 (E_RNA)
where:
Base-Base interactions energy: -149.614
where: short stacking energy: -66.998
Base-Backbone interact. energy: -0.281
local terms energy: -84.376904
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -16.236
flat angles C4'-P-C4' energy: -15.680
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -23.497
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: 1
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -199.524796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.524796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.054817 (E_RNA)
where:
Base-Base interactions energy: -133.576
where: short stacking energy: -50.325
Base-Backbone interact. energy: -0.325
local terms energy: -66.153955
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -18.180
flat angles C4'-P-C4' energy: -12.867
flat angles P-C4'-P energy: -7.340
tors. eta vs tors. theta energy: -10.868
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: 4, replica: 6
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -198.111083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.111083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.136155 (E_RNA)
where:
Base-Base interactions energy: -120.209
where: short stacking energy: -45.700
Base-Backbone interact. energy: 0.074
local terms energy: -79.000686
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -17.054
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -16.302
Dist. restrs. and SS energy: 1.025 (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: 8
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -168.186966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.186966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.829408 (E_RNA)
where:
Base-Base interactions energy: -108.242
where: short stacking energy: -37.215
Base-Backbone interact. energy: -0.186
local terms energy: -62.467840
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -15.954
flat angles C4'-P-C4' energy: -8.030
flat angles P-C4'-P energy: -9.488
tors. eta vs tors. theta energy: -12.187
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -140.087480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.087480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.387425 (E_RNA)
where:
Base-Base interactions energy: -86.434
where: short stacking energy: -31.048
Base-Backbone interact. energy: -0.203
local terms energy: -60.967210
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -17.124
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -2.545
Dist. restrs. and SS energy: 5.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -161.882707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.079901 (E_RNA)
where:
Base-Base interactions energy: -102.413
where: short stacking energy: -37.632
Base-Backbone interact. energy: -0.094
local terms energy: -61.573409
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -15.140
flat angles P-C4'-P energy: -5.948
tors. eta vs tors. theta energy: -8.337
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -121.049281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.049281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.063382 (E_RNA)
where:
Base-Base interactions energy: -71.341
where: short stacking energy: -24.015
Base-Backbone interact. energy: -0.865
local terms energy: -56.857138
where:
bonds (distance) C4'-P energy: -16.120
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -13.005
flat angles P-C4'-P energy: -5.607
tors. eta vs tors. theta energy: -1.769
Dist. restrs. and SS energy: 8.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -233.920289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.920289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.795162 (E_RNA)
where:
Base-Base interactions energy: -151.422
where: short stacking energy: -68.042
Base-Backbone interact. energy: -0.034
local terms energy: -84.339234
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -20.973
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. 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: -230.061362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.061362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.263092 (E_RNA)
where:
Base-Base interactions energy: -154.526
where: short stacking energy: -68.180
Base-Backbone interact. energy: -0.759
local terms energy: -75.169055
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -17.531
flat angles P-C4'-P energy: -11.184
tors. eta vs tors. theta energy: -15.895
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -199.217863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.217863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.572239 (E_RNA)
where:
Base-Base interactions energy: -123.679
where: short stacking energy: -50.056
Base-Backbone interact. energy: -0.457
local terms energy: -77.436138
where:
bonds (distance) C4'-P energy: -15.635
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -9.578
tors. eta vs tors. theta energy: -14.105
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -187.707259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.707259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.368000 (E_RNA)
where:
Base-Base interactions energy: -133.261
where: short stacking energy: -56.407
Base-Backbone interact. energy: -0.282
local terms energy: -54.825671
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -10.464
flat angles C4'-P-C4' energy: -8.814
flat angles P-C4'-P energy: -8.035
tors. eta vs tors. theta energy: -12.871
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -168.294322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.294322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.130604 (E_RNA)
where:
Base-Base interactions energy: -104.772
where: short stacking energy: -40.927
Base-Backbone interact. energy: -0.178
local terms energy: -66.806087
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -15.257
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -152.209421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.209421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.344479 (E_RNA)
where:
Base-Base interactions energy: -97.137
where: short stacking energy: -32.932
Base-Backbone interact. energy: -0.074
local terms energy: -60.969083
where:
bonds (distance) C4'-P energy: -13.763
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -11.379
flat angles P-C4'-P energy: -8.870
tors. eta vs tors. theta energy: -10.089
Dist. restrs. and SS energy: 3.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -142.426031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.689796 (E_RNA)
where:
Base-Base interactions energy: -96.573
where: short stacking energy: -23.565
Base-Backbone interact. energy: -0.901
local terms energy: -49.108743
where:
bonds (distance) C4'-P energy: -10.564
bonds (distance) P-C4' energy: -18.620
flat angles C4'-P-C4' energy: -10.138
flat angles P-C4'-P energy: -5.961
tors. eta vs tors. theta energy: -3.826
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -138.858300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.858300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.424923 (E_RNA)
where:
Base-Base interactions energy: -89.516
where: short stacking energy: -30.594
Base-Backbone interact. energy: -0.109
local terms energy: -53.799679
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -11.328
flat angles C4'-P-C4' energy: -14.964
flat angles P-C4'-P energy: -5.852
tors. eta vs tors. theta energy: -6.468
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -232.346640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.346640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.598315 (E_RNA)
where:
Base-Base interactions energy: -153.915
where: short stacking energy: -59.881
Base-Backbone interact. energy: -0.098
local terms energy: -80.227911
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -19.658
flat angles C4'-P-C4' energy: -13.374
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -19.145
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -210.023280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.023280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.945208 (E_RNA)
where:
Base-Base interactions energy: -135.542
where: short stacking energy: -60.203
Base-Backbone interact. energy: 0.054
local terms energy: -76.457343
where:
bonds (distance) C4'-P energy: -12.283
bonds (distance) P-C4' energy: -13.820
flat angles C4'-P-C4' energy: -19.428
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. 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: -216.685518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.685518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.094684 (E_RNA)
where:
Base-Base interactions energy: -141.147
where: short stacking energy: -60.243
Base-Backbone interact. energy: -0.537
local terms energy: -75.544497
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -15.860
flat angles C4'-P-C4' energy: -13.185
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -17.610
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -164.840237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.840237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.127403 (E_RNA)
where:
Base-Base interactions energy: -109.858
where: short stacking energy: -31.754
Base-Backbone interact. energy: -0.273
local terms energy: -61.627079
where:
bonds (distance) C4'-P energy: -11.562
bonds (distance) P-C4' energy: -14.289
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -6.433
tors. eta vs tors. theta energy: -10.197
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -187.944105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.944105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.677926 (E_RNA)
where:
Base-Base interactions energy: -120.523
where: short stacking energy: -44.252
Base-Backbone interact. energy: -0.071
local terms energy: -68.083473
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -21.889
flat angles P-C4'-P energy: -5.619
tors. eta vs tors. theta energy: -11.928
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: 6, replica: 5
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -133.091531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.091531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.541524 (E_RNA)
where:
Base-Base interactions energy: -80.564
where: short stacking energy: -25.295
Base-Backbone interact. energy: -0.056
local terms energy: -62.077923
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -12.419
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -2.442
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.156 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -110.088975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.088975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.412877 (E_RNA)
where:
Base-Base interactions energy: -84.347
where: short stacking energy: -32.579
Base-Backbone interact. energy: -0.743
local terms energy: -40.120545
where:
bonds (distance) C4'-P energy: -6.837
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -7.760
flat angles P-C4'-P energy: -5.164
tors. eta vs tors. theta energy: -4.837
Dist. restrs. and SS energy: 8.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.798 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -144.301609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.315715 (E_RNA)
where:
Base-Base interactions energy: -89.009
where: short stacking energy: -44.364
Base-Backbone interact. energy: -0.344
local terms energy: -60.962181
where:
bonds (distance) C4'-P energy: -10.530
bonds (distance) P-C4' energy: -13.487
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -9.280
tors. eta vs tors. theta energy: -15.041
Dist. restrs. and SS energy: 6.014 (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: 2
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -237.901624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.901624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.550969 (E_RNA)
where:
Base-Base interactions energy: -157.228
where: short stacking energy: -73.234
Base-Backbone interact. energy: -0.034
local terms energy: -82.011341
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -18.747
flat angles C4'-P-C4' energy: -18.351
flat angles P-C4'-P energy: -11.172
tors. eta vs tors. theta energy: -18.276
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -221.504767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.504767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.769796 (E_RNA)
where:
Base-Base interactions energy: -135.223
where: short stacking energy: -60.187
Base-Backbone interact. energy: -0.041
local terms energy: -88.506703
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -20.308
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -17.640
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. 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: -216.749385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.749385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.870500 (E_RNA)
where:
Base-Base interactions energy: -142.073
where: short stacking energy: -62.141
Base-Backbone interact. energy: -0.962
local terms energy: -73.835288
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -15.647
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -177.951574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.540489 (E_RNA)
where:
Base-Base interactions energy: -109.709
where: short stacking energy: -44.333
Base-Backbone interact. energy: -0.034
local terms energy: -70.693260
where:
bonds (distance) C4'-P energy: -15.725
bonds (distance) P-C4' energy: -16.355
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -8.827
tors. eta vs tors. theta energy: -14.111
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -171.415388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.415388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.408047 (E_RNA)
where:
Base-Base interactions energy: -110.543
where: short stacking energy: -43.007
Base-Backbone interact. energy: -0.492
local terms energy: -61.372888
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -13.773
flat angles C4'-P-C4' energy: -12.616
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -11.199
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -141.730134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.730134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.472454 (E_RNA)
where:
Base-Base interactions energy: -89.599
where: short stacking energy: -42.923
Base-Backbone interact. energy: -0.122
local terms energy: -58.734891
where:
bonds (distance) C4'-P energy: -13.547
bonds (distance) P-C4' energy: -17.530
flat angles C4'-P-C4' energy: -11.093
flat angles P-C4'-P energy: -6.286
tors. eta vs tors. theta energy: -10.279
Dist. restrs. and SS energy: 3.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -168.634673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.634673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.015228 (E_RNA)
where:
Base-Base interactions energy: -117.628
where: short stacking energy: -49.395
Base-Backbone interact. energy: -0.134
local terms energy: -55.253728
where:
bonds (distance) C4'-P energy: -11.015
bonds (distance) P-C4' energy: -9.682
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -4.965
tors. eta vs tors. theta energy: -15.008
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -128.882584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.882584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.010670 (E_RNA)
where:
Base-Base interactions energy: -95.909
where: short stacking energy: -36.770
Base-Backbone interact. energy: -1.359
local terms energy: -36.049132
where:
bonds (distance) C4'-P energy: -8.310
bonds (distance) P-C4' energy: -16.540
flat angles C4'-P-C4' energy: -7.828
flat angles P-C4'-P energy: 0.978
tors. eta vs tors. theta energy: -4.350
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -241.030951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.030951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.147147 (E_RNA)
where:
Base-Base interactions energy: -166.440
where: short stacking energy: -81.245
Base-Backbone interact. energy: -0.029
local terms energy: -77.231427
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -13.449
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -10.218
tors. eta vs tors. theta energy: -20.841
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -214.863490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.863490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.349125 (E_RNA)
where:
Base-Base interactions energy: -136.189
where: short stacking energy: -54.872
Base-Backbone interact. energy: -0.533
local terms energy: -78.627125
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -17.740
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -11.807
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: 3, replica: 6
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -216.764663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.764663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.354337 (E_RNA)
where:
Base-Base interactions energy: -139.007
where: short stacking energy: -57.435
Base-Backbone interact. energy: -0.448
local terms energy: -78.920798
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -11.689
flat angles C4'-P-C4' energy: -15.542
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -18.773
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -161.160276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.160276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.534671 (E_RNA)
where:
Base-Base interactions energy: -100.725
where: short stacking energy: -44.680
Base-Backbone interact. energy: 1.032
local terms energy: -64.842264
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -11.466
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -10.335
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -173.592375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.592375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.515343 (E_RNA)
where:
Base-Base interactions energy: -117.065
where: short stacking energy: -43.388
Base-Backbone interact. energy: -0.289
local terms energy: -58.259267
where:
bonds (distance) C4'-P energy: -11.482
bonds (distance) P-C4' energy: -13.241
flat angles C4'-P-C4' energy: -14.101
flat angles P-C4'-P energy: -9.601
tors. eta vs tors. theta energy: -9.834
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -180.552998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.279965 (E_RNA)
where:
Base-Base interactions energy: -109.747
where: short stacking energy: -50.074
Base-Backbone interact. energy: -0.157
local terms energy: -75.376562
where:
bonds (distance) C4'-P energy: -10.222
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -15.175
tors. eta vs tors. theta energy: -17.055
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -137.024129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.024129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.661314 (E_RNA)
where:
Base-Base interactions energy: -95.863
where: short stacking energy: -32.244
Base-Backbone interact. energy: 0.527
local terms energy: -52.935047
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -10.851
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -3.015
tors. eta vs tors. theta energy: -10.604
Dist. restrs. and SS energy: 9.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -127.635225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.945408 (E_RNA)
where:
Base-Base interactions energy: -84.953
where: short stacking energy: -36.256
Base-Backbone interact. energy: -0.335
local terms energy: -48.543535
where:
bonds (distance) C4'-P energy: -10.373
bonds (distance) P-C4' energy: -11.899
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -3.459
tors. eta vs tors. theta energy: -6.491
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -207.914820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.914820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.400601 (E_RNA)
where:
Base-Base interactions energy: -129.612
where: short stacking energy: -55.049
Base-Backbone interact. energy: -0.499
local terms energy: -79.289995
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -16.648
flat angles P-C4'-P energy: -13.782
tors. eta vs tors. theta energy: -13.479
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -244.985214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.985214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.197848 (E_RNA)
where:
Base-Base interactions energy: -159.204
where: short stacking energy: -72.508
Base-Backbone interact. energy: -0.005
local terms energy: -86.414927
where:
bonds (distance) C4'-P energy: -13.075
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -17.489
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -24.705
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -210.914813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.978573 (E_RNA)
where:
Base-Base interactions energy: -135.674
where: short stacking energy: -57.599
Base-Backbone interact. energy: -0.318
local terms energy: -75.656622
where:
bonds (distance) C4'-P energy: -15.262
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -8.382
tors. eta vs tors. theta energy: -16.090
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -147.414896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.414896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.701120 (E_RNA)
where:
Base-Base interactions energy: -92.165
where: short stacking energy: -32.031
Base-Backbone interact. energy: -0.303
local terms energy: -62.406052
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -17.269
flat angles C4'-P-C4' energy: -12.099
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: -8.765
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -155.989375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.989375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.019352 (E_RNA)
where:
Base-Base interactions energy: -92.827
where: short stacking energy: -35.981
Base-Backbone interact. energy: -0.109
local terms energy: -68.195038
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -15.108
flat angles P-C4'-P energy: -10.502
tors. eta vs tors. theta energy: -8.431
Dist. restrs. and SS energy: 4.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -160.712941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.954154 (E_RNA)
where:
Base-Base interactions energy: -98.750
where: short stacking energy: -28.765
Base-Backbone interact. energy: -0.214
local terms energy: -62.990893
where:
bonds (distance) C4'-P energy: -11.275
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -18.302
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -3.445
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -153.506504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.506504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.188326 (E_RNA)
where:
Base-Base interactions energy: -104.250
where: short stacking energy: -40.678
Base-Backbone interact. energy: -0.510
local terms energy: -54.553110
where:
bonds (distance) C4'-P energy: -8.037
bonds (distance) P-C4' energy: -14.757
flat angles C4'-P-C4' energy: -13.750
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -7.409
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -125.785624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.785624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.836974 (E_RNA)
where:
Base-Base interactions energy: -86.703
where: short stacking energy: -32.632
Base-Backbone interact. energy: -0.108
local terms energy: -44.783982
where:
bonds (distance) C4'-P energy: -7.538
bonds (distance) P-C4' energy: -13.253
flat angles C4'-P-C4' energy: -9.506
flat angles P-C4'-P energy: -6.066
tors. eta vs tors. theta energy: -8.422
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -211.262750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.262750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.584967 (E_RNA)
where:
Base-Base interactions energy: -136.189
where: short stacking energy: -44.769
Base-Backbone interact. energy: -0.746
local terms energy: -74.649609
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -15.026
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -12.934
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: 2, replica: 2
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -240.279356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.279356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.447139 (E_RNA)
where:
Base-Base interactions energy: -159.176
where: short stacking energy: -74.819
Base-Backbone interact. energy: -0.130
local terms energy: -81.706645
where:
bonds (distance) C4'-P energy: -17.882
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -15.150
flat angles P-C4'-P energy: -9.543
tors. eta vs tors. theta energy: -23.999
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -210.993000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.993000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.726379 (E_RNA)
where:
Base-Base interactions energy: -141.070
where: short stacking energy: -65.237
Base-Backbone interact. energy: -0.268
local terms energy: -70.689199
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -16.389
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -5.289
tors. eta vs tors. theta energy: -16.601
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -176.592070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.592070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.551880 (E_RNA)
where:
Base-Base interactions energy: -111.436
where: short stacking energy: -46.051
Base-Backbone interact. energy: -0.982
local terms energy: -69.079067
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -13.725
flat angles P-C4'-P energy: -8.514
tors. eta vs tors. theta energy: -11.461
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -145.231544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.231544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.040662 (E_RNA)
where:
Base-Base interactions energy: -93.954
where: short stacking energy: -34.866
Base-Backbone interact. energy: -1.577
local terms energy: -60.510136
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -9.151
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -5.423
Dist. restrs. and SS energy: 10.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -154.037175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.325447 (E_RNA)
where:
Base-Base interactions energy: -103.295
where: short stacking energy: -37.717
Base-Backbone interact. energy: -0.496
local terms energy: -58.381434
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -12.939
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -8.516
tors. eta vs tors. theta energy: -5.482
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -166.117108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.117108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.200362 (E_RNA)
where:
Base-Base interactions energy: -107.129
where: short stacking energy: -50.864
Base-Backbone interact. energy: 0.273
local terms energy: -61.530554
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -11.618
flat angles C4'-P-C4' energy: -12.624
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -11.266
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -101.285901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.285901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.471554 (E_RNA)
where:
Base-Base interactions energy: -60.026
where: short stacking energy: -14.683
Base-Backbone interact. energy: -0.268
local terms energy: -46.177263
where:
bonds (distance) C4'-P energy: -12.472
bonds (distance) P-C4' energy: -15.311
flat angles C4'-P-C4' energy: -12.483
flat angles P-C4'-P energy: -6.207
tors. eta vs tors. theta energy: 0.294
Dist. restrs. and SS energy: 5.186 (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: 2
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -247.507194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.507194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.066246 (E_RNA)
where:
Base-Base interactions energy: -159.479
where: short stacking energy: -77.911
Base-Backbone interact. energy: -0.129
local terms energy: -88.868209
where:
bonds (distance) C4'-P energy: -15.636
bonds (distance) P-C4' energy: -17.632
flat angles C4'-P-C4' energy: -19.316
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -22.607
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -213.239202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.239202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.334555 (E_RNA)
where:
Base-Base interactions energy: -140.735
where: short stacking energy: -57.701
Base-Backbone interact. energy: 1.332
local terms energy: -73.930993
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -14.250
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -14.191
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: 6
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -211.037037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.037037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.172969 (E_RNA)
where:
Base-Base interactions energy: -147.101
where: short stacking energy: -62.459
Base-Backbone interact. energy: -0.178
local terms energy: -63.893903
where:
bonds (distance) C4'-P energy: -6.221
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -12.809
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: 34
Temperature: 1.092857
Total energy: -188.156139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.156139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.492928 (E_RNA)
where:
Base-Base interactions energy: -119.812
where: short stacking energy: -54.502
Base-Backbone interact. energy: -0.041
local terms energy: -73.639901
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -13.165
flat angles C4'-P-C4' energy: -12.715
flat angles P-C4'-P energy: -13.524
tors. eta vs tors. theta energy: -14.771
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -176.858662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.858662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.113184 (E_RNA)
where:
Base-Base interactions energy: -117.424
where: short stacking energy: -39.569
Base-Backbone interact. energy: -0.841
local terms energy: -63.649958
where:
bonds (distance) C4'-P energy: -11.623
bonds (distance) P-C4' energy: -13.904
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -12.848
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -145.331892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.349944 (E_RNA)
where:
Base-Base interactions energy: -97.755
where: short stacking energy: -43.430
Base-Backbone interact. energy: 0.630
local terms energy: -56.225355
where:
bonds (distance) C4'-P energy: -9.641
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -11.908
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 8.018 (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: 8
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -169.129495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.129495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.127161 (E_RNA)
where:
Base-Base interactions energy: -116.688
where: short stacking energy: -55.257
Base-Backbone interact. energy: -0.343
local terms energy: -61.807284
where:
bonds (distance) C4'-P energy: -10.614
bonds (distance) P-C4' energy: -11.663
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -11.369
tors. eta vs tors. theta energy: -11.065
Dist. restrs. and SS energy: 8.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -112.967638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.503426 (E_RNA)
where:
Base-Base interactions energy: -59.754
where: short stacking energy: -23.172
Base-Backbone interact. energy: -0.180
local terms energy: -60.569776
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -13.420
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -1.706
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -251.055834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.055834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.423897 (E_RNA)
where:
Base-Base interactions energy: -162.810
where: short stacking energy: -73.945
Base-Backbone interact. energy: -0.000
local terms energy: -90.908541
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -21.141
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -22.473
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -220.697543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.697543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.699960 (E_RNA)
where:
Base-Base interactions energy: -141.514
where: short stacking energy: -56.830
Base-Backbone interact. energy: -0.378
local terms energy: -78.808117
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -17.700
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -16.741
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: 7
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -219.699669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.699669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.204506 (E_RNA)
where:
Base-Base interactions energy: -137.427
where: short stacking energy: -54.966
Base-Backbone interact. energy: -1.259
local terms energy: -81.518478
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -14.153
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -189.577560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.577560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.334966 (E_RNA)
where:
Base-Base interactions energy: -127.504
where: short stacking energy: -46.394
Base-Backbone interact. energy: -0.488
local terms energy: -67.092562
where:
bonds (distance) C4'-P energy: -11.515
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -14.538
flat angles P-C4'-P energy: -11.121
tors. eta vs tors. theta energy: -12.840
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -178.303097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.303097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.897230 (E_RNA)
where:
Base-Base interactions energy: -119.507
where: short stacking energy: -47.887
Base-Backbone interact. energy: -0.189
local terms energy: -62.201245
where:
bonds (distance) C4'-P energy: -9.001
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -15.145
flat angles P-C4'-P energy: -8.451
tors. eta vs tors. theta energy: -14.473
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -168.058954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.058954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.569571 (E_RNA)
where:
Base-Base interactions energy: -109.839
where: short stacking energy: -39.677
Base-Backbone interact. energy: -0.415
local terms energy: -62.315288
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -13.495
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -9.108
Dist. restrs. and SS energy: 4.511 (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: 1
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -141.257734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.257734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.139426 (E_RNA)
where:
Base-Base interactions energy: -93.152
where: short stacking energy: -36.957
Base-Backbone interact. energy: -0.318
local terms energy: -51.669226
where:
bonds (distance) C4'-P energy: -10.914
bonds (distance) P-C4' energy: -14.891
flat angles C4'-P-C4' energy: -9.832
flat angles P-C4'-P energy: -4.588
tors. eta vs tors. theta energy: -11.444
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -116.956739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.956739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.024997 (E_RNA)
where:
Base-Base interactions energy: -64.343
where: short stacking energy: -23.325
Base-Backbone interact. energy: -0.198
local terms energy: -56.484093
where:
bonds (distance) C4'-P energy: -16.406
bonds (distance) P-C4' energy: -12.595
flat angles C4'-P-C4' energy: -18.351
flat angles P-C4'-P energy: -8.832
tors. eta vs tors. theta energy: -0.301
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -239.017434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.017434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.081257 (E_RNA)
where:
Base-Base interactions energy: -154.052
where: short stacking energy: -65.691
Base-Backbone interact. energy: -0.055
local terms energy: -85.209385
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -16.676
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -21.839
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -231.587761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.587761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.647411 (E_RNA)
where:
Base-Base interactions energy: -154.544
where: short stacking energy: -73.081
Base-Backbone interact. energy: -0.603
local terms energy: -76.633730
where:
bonds (distance) C4'-P energy: -11.669
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -16.986
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -18.658
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -209.768634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.768634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.922946 (E_RNA)
where:
Base-Base interactions energy: -149.852
where: short stacking energy: -62.438
Base-Backbone interact. energy: 0.917
local terms energy: -60.988625
where:
bonds (distance) C4'-P energy: -12.625
bonds (distance) P-C4' energy: -14.736
flat angles C4'-P-C4' energy: -12.211
flat angles P-C4'-P energy: -7.347
tors. eta vs tors. theta energy: -14.070
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: 4
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -181.896790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.319422 (E_RNA)
where:
Base-Base interactions energy: -116.781
where: short stacking energy: -41.202
Base-Backbone interact. energy: -0.878
local terms energy: -68.191285
where:
bonds (distance) C4'-P energy: -16.348
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -15.309
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: -13.353
Dist. restrs. and SS energy: 3.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -170.264138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.264138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.794441 (E_RNA)
where:
Base-Base interactions energy: -110.983
where: short stacking energy: -36.636
Base-Backbone interact. energy: 0.233
local terms energy: -62.044219
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -16.362
flat angles P-C4'-P energy: -11.241
tors. eta vs tors. theta energy: -7.697
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -183.399193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.399193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.126177 (E_RNA)
where:
Base-Base interactions energy: -112.462
where: short stacking energy: -47.195
Base-Backbone interact. energy: -0.259
local terms energy: -72.405024
where:
bonds (distance) C4'-P energy: -17.630
bonds (distance) P-C4' energy: -14.316
flat angles C4'-P-C4' energy: -18.406
flat angles P-C4'-P energy: -8.688
tors. eta vs tors. theta energy: -13.366
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -158.150018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.150018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.128974 (E_RNA)
where:
Base-Base interactions energy: -103.887
where: short stacking energy: -43.284
Base-Backbone interact. energy: 0.593
local terms energy: -58.097712
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -14.755
flat angles C4'-P-C4' energy: -9.026
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -11.473
Dist. restrs. and SS energy: 2.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -97.780662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.780662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.971223 (E_RNA)
where:
Base-Base interactions energy: -53.358
where: short stacking energy: -22.229
Base-Backbone interact. energy: 0.417
local terms energy: -53.030550
where:
bonds (distance) C4'-P energy: -13.055
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: 1.511
Dist. restrs. and SS energy: 8.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -244.797156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.797156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.205051 (E_RNA)
where:
Base-Base interactions energy: -162.232
where: short stacking energy: -77.536
Base-Backbone interact. energy: -0.016
local terms energy: -82.956718
where:
bonds (distance) C4'-P energy: -15.556
bonds (distance) P-C4' energy: -19.391
flat angles C4'-P-C4' energy: -14.918
flat angles P-C4'-P energy: -9.450
tors. eta vs tors. theta energy: -23.641
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: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -233.602700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.602700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.022330 (E_RNA)
where:
Base-Base interactions energy: -149.492
where: short stacking energy: -66.256
Base-Backbone interact. energy: -0.614
local terms energy: -83.916405
where:
bonds (distance) C4'-P energy: -15.310
bonds (distance) P-C4' energy: -19.520
flat angles C4'-P-C4' energy: -17.202
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -19.583
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -208.165771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.165771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.610562 (E_RNA)
where:
Base-Base interactions energy: -135.770
where: short stacking energy: -50.840
Base-Backbone interact. energy: -0.852
local terms energy: -71.988330
where:
bonds (distance) C4'-P energy: -16.090
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -9.051
tors. eta vs tors. theta energy: -14.755
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -187.447551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.447551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.613715 (E_RNA)
where:
Base-Base interactions energy: -127.750
where: short stacking energy: -53.193
Base-Backbone interact. energy: -0.675
local terms energy: -63.416839
where:
bonds (distance) C4'-P energy: -9.537
bonds (distance) P-C4' energy: -11.978
flat angles C4'-P-C4' energy: -16.721
flat angles P-C4'-P energy: -11.285
tors. eta vs tors. theta energy: -13.896
Dist. restrs. and SS energy: 4.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -172.078023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.078023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.571215 (E_RNA)
where:
Base-Base interactions energy: -118.861
where: short stacking energy: -45.950
Base-Backbone interact. energy: -0.099
local terms energy: -56.780242
where:
bonds (distance) C4'-P energy: -13.063
bonds (distance) P-C4' energy: -15.580
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -3.995
tors. eta vs tors. theta energy: -9.680
Dist. restrs. and SS energy: 3.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -175.603062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.603062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.481498 (E_RNA)
where:
Base-Base interactions energy: -116.770
where: short stacking energy: -46.802
Base-Backbone interact. energy: -0.284
local terms energy: -65.638451
where:
bonds (distance) C4'-P energy: -11.304
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -12.879
flat angles P-C4'-P energy: -6.718
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 6.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -148.669785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.669785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.562229 (E_RNA)
where:
Base-Base interactions energy: -96.470
where: short stacking energy: -37.805
Base-Backbone interact. energy: -0.452
local terms energy: -54.640512
where:
bonds (distance) C4'-P energy: -10.447
bonds (distance) P-C4' energy: -13.203
flat angles C4'-P-C4' energy: -16.692
flat angles P-C4'-P energy: -3.996
tors. eta vs tors. theta energy: -10.302
Dist. restrs. and SS energy: 2.892 (S_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: 37
Temperature: 1.350000
Total energy: -82.091402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.131289 (E_RNA)
where:
Base-Base interactions energy: -55.986
where: short stacking energy: -16.764
Base-Backbone interact. energy: 2.187
local terms energy: -35.331705
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -11.596
flat angles C4'-P-C4' energy: -2.673
flat angles P-C4'-P energy: -6.635
tors. eta vs tors. theta energy: 1.028
Dist. restrs. and SS energy: 7.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -251.887606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.887606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.026989 (E_RNA)
where:
Base-Base interactions energy: -166.035
where: short stacking energy: -77.658
Base-Backbone interact. energy: -0.132
local terms energy: -86.145147
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -19.223
flat angles C4'-P-C4' energy: -15.925
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -23.012
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -227.258134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.258134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.601539 (E_RNA)
where:
Base-Base interactions energy: -159.344
where: short stacking energy: -70.506
Base-Backbone interact. energy: -0.469
local terms energy: -67.788289
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -10.780
flat angles C4'-P-C4' energy: -13.705
flat angles P-C4'-P energy: -8.732
tors. eta vs tors. theta energy: -18.673
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -185.471732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.471732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.564230 (E_RNA)
where:
Base-Base interactions energy: -118.907
where: short stacking energy: -40.927
Base-Backbone interact. energy: 3.054
local terms energy: -72.897155
where:
bonds (distance) C4'-P energy: -12.185
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -16.658
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -12.668
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -204.057278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.057278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.466892 (E_RNA)
where:
Base-Base interactions energy: -138.431
where: short stacking energy: -58.360
Base-Backbone interact. energy: -0.501
local terms energy: -65.534742
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -13.698
flat angles C4'-P-C4' energy: -14.243
flat angles P-C4'-P energy: -4.467
tors. eta vs tors. theta energy: -14.972
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: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -172.305641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.305641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.799085 (E_RNA)
where:
Base-Base interactions energy: -109.871
where: short stacking energy: -39.530
Base-Backbone interact. energy: -0.255
local terms energy: -64.672800
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -11.392
flat angles P-C4'-P energy: -10.437
tors. eta vs tors. theta energy: -7.715
Dist. restrs. and SS energy: 2.493 (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: 8
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -187.517515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.517515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.106570 (E_RNA)
where:
Base-Base interactions energy: -122.777
where: short stacking energy: -57.334
Base-Backbone interact. energy: -0.145
local terms energy: -68.184550
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -15.459
flat angles P-C4'-P energy: -7.983
tors. eta vs tors. theta energy: -15.961
Dist. restrs. and SS energy: 3.589 (S_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: 38
Temperature: 1.285714
Total energy: -107.692607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.692607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.513210 (E_RNA)
where:
Base-Base interactions energy: -63.861
where: short stacking energy: -11.108
Base-Backbone interact. energy: -0.248
local terms energy: -52.020987
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -11.464
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: 0.416
Dist. restrs. and SS energy: 7.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -114.504916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.504916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.078949 (E_RNA)
where:
Base-Base interactions energy: -76.066
where: short stacking energy: -24.155
Base-Backbone interact. energy: -0.287
local terms energy: -45.725576
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -11.843
flat angles C4'-P-C4' energy: -5.746
flat angles P-C4'-P energy: -10.794
tors. eta vs tors. theta energy: -5.089
Dist. restrs. and SS energy: 7.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -244.864847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.864847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.118572 (E_RNA)
where:
Base-Base interactions energy: -160.688
where: short stacking energy: -78.348
Base-Backbone interact. energy: -0.020
local terms energy: -84.431005
where:
bonds (distance) C4'-P energy: -17.089
bonds (distance) P-C4' energy: -18.008
flat angles C4'-P-C4' energy: -15.042
flat angles P-C4'-P energy: -10.068
tors. eta vs tors. theta energy: -24.224
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -243.219119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.425236 (E_RNA)
where:
Base-Base interactions energy: -159.833
where: short stacking energy: -68.875
Base-Backbone interact. energy: -0.480
local terms energy: -83.112263
where:
bonds (distance) C4'-P energy: -17.515
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -16.137
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -17.488
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -190.525778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.525778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.868175 (E_RNA)
where:
Base-Base interactions energy: -125.894
where: short stacking energy: -47.896
Base-Backbone interact. energy: -0.887
local terms energy: -67.086873
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -14.726
flat angles C4'-P-C4' energy: -15.896
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -14.527
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -207.018542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.018542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.319610 (E_RNA)
where:
Base-Base interactions energy: -130.065
where: short stacking energy: -47.832
Base-Backbone interact. energy: -0.723
local terms energy: -76.531253
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -10.496
tors. eta vs tors. theta energy: -12.797
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -152.989344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.989344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.548042 (E_RNA)
where:
Base-Base interactions energy: -89.062
where: short stacking energy: -41.908
Base-Backbone interact. energy: -0.573
local terms energy: -66.912584
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -16.517
flat angles P-C4'-P energy: -6.567
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: 3.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -194.211311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.211311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.085343 (E_RNA)
where:
Base-Base interactions energy: -129.350
where: short stacking energy: -54.479
Base-Backbone interact. energy: 0.321
local terms energy: -70.380866
where:
bonds (distance) C4'-P energy: -8.969
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -15.216
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: -15.049
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -108.288931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.288931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.470964 (E_RNA)
where:
Base-Base interactions energy: -69.850
where: short stacking energy: -26.785
Base-Backbone interact. energy: -0.404
local terms energy: -47.674161
where:
bonds (distance) C4'-P energy: -8.631
bonds (distance) P-C4' energy: -17.165
flat angles C4'-P-C4' energy: -12.860
flat angles P-C4'-P energy: -7.238
tors. eta vs tors. theta energy: -1.780
Dist. restrs. and SS energy: 6.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -119.691580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.691580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.917452 (E_RNA)
where:
Base-Base interactions energy: -68.293
where: short stacking energy: -23.712
Base-Backbone interact. energy: 0.411
local terms energy: -62.035192
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -16.548
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -6.228
Dist. restrs. and SS energy: 10.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -250.042250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.042250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.199025 (E_RNA)
where:
Base-Base interactions energy: -167.092
where: short stacking energy: -82.212
Base-Backbone interact. energy: -0.118
local terms energy: -83.761666
where:
bonds (distance) C4'-P energy: -12.973
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -18.185
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -23.643
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -223.780825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.780825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.133590 (E_RNA)
where:
Base-Base interactions energy: -153.027
where: short stacking energy: -66.832
Base-Backbone interact. energy: -0.403
local terms energy: -70.703294
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -12.941
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -17.108
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: 7
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -200.366265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.366265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.725448 (E_RNA)
where:
Base-Base interactions energy: -133.311
where: short stacking energy: -54.550
Base-Backbone interact. energy: -0.579
local terms energy: -66.835532
where:
bonds (distance) C4'-P energy: -15.994
bonds (distance) P-C4' energy: -16.856
flat angles C4'-P-C4' energy: -11.881
flat angles P-C4'-P energy: -7.871
tors. eta vs tors. theta energy: -14.235
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -187.810835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.810835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.194599 (E_RNA)
where:
Base-Base interactions energy: -123.083
where: short stacking energy: -45.197
Base-Backbone interact. energy: -0.640
local terms energy: -68.875539
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -15.106
flat angles P-C4'-P energy: -9.060
tors. eta vs tors. theta energy: -10.604
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -193.009225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.009225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.384119 (E_RNA)
where:
Base-Base interactions energy: -129.848
where: short stacking energy: -50.982
Base-Backbone interact. energy: 0.477
local terms energy: -72.167242
where:
bonds (distance) C4'-P energy: -16.161
bonds (distance) P-C4' energy: -14.411
flat angles C4'-P-C4' energy: -14.143
flat angles P-C4'-P energy: -8.500
tors. eta vs tors. theta energy: -18.953
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -166.874800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.874800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.592929 (E_RNA)
where:
Base-Base interactions energy: -111.767
where: short stacking energy: -48.636
Base-Backbone interact. energy: -0.709
local terms energy: -58.117286
where:
bonds (distance) C4'-P energy: -7.737
bonds (distance) P-C4' energy: -18.828
flat angles C4'-P-C4' energy: -11.270
flat angles P-C4'-P energy: -9.280
tors. eta vs tors. theta energy: -11.002
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. 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: -138.235467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.235467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.396738 (E_RNA)
where:
Base-Base interactions energy: -95.172
where: short stacking energy: -22.259
Base-Backbone interact. energy: -0.796
local terms energy: -45.428948
where:
bonds (distance) C4'-P energy: -12.502
bonds (distance) P-C4' energy: -9.965
flat angles C4'-P-C4' energy: -7.334
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: -4.952
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -116.314187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.314187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.504289 (E_RNA)
where:
Base-Base interactions energy: -72.610
where: short stacking energy: -30.073
Base-Backbone interact. energy: -0.146
local terms energy: -50.748286
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -10.934
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -7.112
Dist. restrs. and SS energy: 7.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -249.703452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.703452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.105448 (E_RNA)
where:
Base-Base interactions energy: -168.428
where: short stacking energy: -78.432
Base-Backbone interact. energy: -0.207
local terms energy: -81.470547
where:
bonds (distance) C4'-P energy: -15.310
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -23.707
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: 2, replica: 6
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -223.671832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.671832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.108707 (E_RNA)
where:
Base-Base interactions energy: -147.035
where: short stacking energy: -70.502
Base-Backbone interact. energy: 4.187
local terms energy: -81.569705
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -193.869952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.869952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.493036 (E_RNA)
where:
Base-Base interactions energy: -129.765
where: short stacking energy: -43.485
Base-Backbone interact. energy: -0.406
local terms energy: -64.322136
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -11.749
flat angles P-C4'-P energy: -11.402
tors. eta vs tors. theta energy: -8.404
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -178.753235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.753235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.836138 (E_RNA)
where:
Base-Base interactions energy: -117.762
where: short stacking energy: -50.608
Base-Backbone interact. energy: 0.025
local terms energy: -68.861774
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -12.490
flat angles P-C4'-P energy: -3.330
tors. eta vs tors. theta energy: -18.795
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -181.520221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.520221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.916193 (E_RNA)
where:
Base-Base interactions energy: -119.866
where: short stacking energy: -56.285
Base-Backbone interact. energy: -0.474
local terms energy: -65.576856
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -10.589
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -13.401
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -137.952264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.952264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.916055 (E_RNA)
where:
Base-Base interactions energy: -88.897
where: short stacking energy: -31.721
Base-Backbone interact. energy: -0.438
local terms energy: -54.581566
where:
bonds (distance) C4'-P energy: -14.130
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -11.527
flat angles P-C4'-P energy: -1.829
tors. eta vs tors. theta energy: -7.364
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -154.598382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.598382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.216363 (E_RNA)
where:
Base-Base interactions energy: -104.052
where: short stacking energy: -39.771
Base-Backbone interact. energy: 0.876
local terms energy: -62.040561
where:
bonds (distance) C4'-P energy: -12.479
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -14.141
flat angles P-C4'-P energy: -9.123
tors. eta vs tors. theta energy: -10.621
Dist. restrs. and SS energy: 10.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -115.856432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.856432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.593231 (E_RNA)
where:
Base-Base interactions energy: -72.607
where: short stacking energy: -22.965
Base-Backbone interact. energy: 0.896
local terms energy: -48.907884
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -16.235
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -3.667
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -225.871380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.871380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.048070 (E_RNA)
where:
Base-Base interactions energy: -155.394
where: short stacking energy: -69.895
Base-Backbone interact. energy: -0.465
local terms energy: -70.188858
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -13.112
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -16.515
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -243.425666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.425666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.283045 (E_RNA)
where:
Base-Base interactions energy: -162.948
where: short stacking energy: -77.663
Base-Backbone interact. energy: -0.134
local terms energy: -83.262003
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -15.749
flat angles P-C4'-P energy: -9.681
tors. eta vs tors. theta energy: -25.233
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -194.710712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.710712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.776620 (E_RNA)
where:
Base-Base interactions energy: -135.273
where: short stacking energy: -51.061
Base-Backbone interact. energy: -0.466
local terms energy: -59.038352
where:
bonds (distance) C4'-P energy: -12.972
bonds (distance) P-C4' energy: -10.180
flat angles C4'-P-C4' energy: -14.151
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -8.069
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: 8
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -176.382299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.382299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.443352 (E_RNA)
where:
Base-Base interactions energy: -121.558
where: short stacking energy: -48.647
Base-Backbone interact. energy: -0.130
local terms energy: -57.755425
where:
bonds (distance) C4'-P energy: -5.954
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -15.897
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -11.796
Dist. restrs. and SS energy: 3.061 (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: 4
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -177.314862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.888044 (E_RNA)
where:
Base-Base interactions energy: -122.556
where: short stacking energy: -50.617
Base-Backbone interact. energy: 1.553
local terms energy: -60.885755
where:
bonds (distance) C4'-P energy: -11.060
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -10.556
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -11.012
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -155.565654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.565654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.564694 (E_RNA)
where:
Base-Base interactions energy: -100.409
where: short stacking energy: -33.991
Base-Backbone interact. energy: 0.458
local terms energy: -58.613160
where:
bonds (distance) C4'-P energy: -11.403
bonds (distance) P-C4' energy: -16.721
flat angles C4'-P-C4' energy: -9.398
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -6.822
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -179.217829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.297642 (E_RNA)
where:
Base-Base interactions energy: -121.225
where: short stacking energy: -55.632
Base-Backbone interact. energy: -0.352
local terms energy: -64.928270
where:
bonds (distance) C4'-P energy: -10.949
bonds (distance) P-C4' energy: -13.561
flat angles C4'-P-C4' energy: -15.648
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: -14.089
Dist. restrs. and SS energy: 7.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -104.295174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.295174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.327983 (E_RNA)
where:
Base-Base interactions energy: -64.682
where: short stacking energy: -37.799
Base-Backbone interact. energy: -0.172
local terms energy: -49.697806
where:
bonds (distance) C4'-P energy: -7.040
bonds (distance) P-C4' energy: -13.117
flat angles C4'-P-C4' energy: -9.916
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -10.883
Dist. restrs. and SS energy: 10.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -223.944429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.944429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.574877 (E_RNA)
where:
Base-Base interactions energy: -146.948
where: short stacking energy: -63.650
Base-Backbone interact. energy: -0.067
local terms energy: -77.559666
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -17.775
flat angles P-C4'-P energy: -8.197
tors. eta vs tors. theta energy: -17.173
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -238.056502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.056502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.625699 (E_RNA)
where:
Base-Base interactions energy: -154.474
where: short stacking energy: -68.674
Base-Backbone interact. energy: -0.200
local terms energy: -85.182635
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -20.202
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -200.269587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.269587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.690852 (E_RNA)
where:
Base-Base interactions energy: -134.593
where: short stacking energy: -52.605
Base-Backbone interact. energy: -0.154
local terms energy: -65.944246
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -11.871
flat angles C4'-P-C4' energy: -16.162
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -13.022
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: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -161.514797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.514797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.882106 (E_RNA)
where:
Base-Base interactions energy: -107.912
where: short stacking energy: -32.291
Base-Backbone interact. energy: -0.800
local terms energy: -55.169857
where:
bonds (distance) C4'-P energy: -15.317
bonds (distance) P-C4' energy: -14.486
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -5.004
tors. eta vs tors. theta energy: -6.364
Dist. restrs. and SS energy: 2.367 (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: 8
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -191.716065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.716065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.762778 (E_RNA)
where:
Base-Base interactions energy: -124.664
where: short stacking energy: -49.453
Base-Backbone interact. energy: -0.048
local terms energy: -71.049822
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -15.556
flat angles C4'-P-C4' energy: -18.827
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -17.021
Dist. restrs. and SS energy: 4.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -164.815086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.815086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.457128 (E_RNA)
where:
Base-Base interactions energy: -103.670
where: short stacking energy: -48.673
Base-Backbone interact. energy: -0.340
local terms energy: -66.695343
where:
bonds (distance) C4'-P energy: -15.338
bonds (distance) P-C4' energy: -11.807
flat angles C4'-P-C4' energy: -14.361
flat angles P-C4'-P energy: -10.425
tors. eta vs tors. theta energy: -14.764
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -160.169596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.169596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.343398 (E_RNA)
where:
Base-Base interactions energy: -112.073
where: short stacking energy: -38.539
Base-Backbone interact. energy: -0.301
local terms energy: -50.970166
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -10.711
flat angles C4'-P-C4' energy: -11.295
flat angles P-C4'-P energy: -10.927
tors. eta vs tors. theta energy: -4.801
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -115.223604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.223604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.055378 (E_RNA)
where:
Base-Base interactions energy: -64.121
where: short stacking energy: -34.506
Base-Backbone interact. energy: 0.113
local terms energy: -56.046989
where:
bonds (distance) C4'-P energy: -13.238
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -12.110
flat angles P-C4'-P energy: -8.649
tors. eta vs tors. theta energy: -5.806
Dist. restrs. and SS energy: 4.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -241.238964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.238964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.379097 (E_RNA)
where:
Base-Base interactions energy: -162.616
where: short stacking energy: -72.224
Base-Backbone interact. energy: -0.220
local terms energy: -80.004507
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -23.337
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -216.325645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.325645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.636215 (E_RNA)
where:
Base-Base interactions energy: -136.313
where: short stacking energy: -56.736
Base-Backbone interact. energy: -0.535
local terms energy: -79.788142
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -11.247
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -18.192
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -206.450870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.450870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.687027 (E_RNA)
where:
Base-Base interactions energy: -136.509
where: short stacking energy: -54.348
Base-Backbone interact. energy: -0.578
local terms energy: -69.600430
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -16.226
flat angles C4'-P-C4' energy: -11.483
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -12.102
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: 44
Temperature: 1.092857
Total energy: -170.362636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.362636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.986835 (E_RNA)
where:
Base-Base interactions energy: -110.453
where: short stacking energy: -53.520
Base-Backbone interact. energy: -1.266
local terms energy: -62.267671
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -13.786
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -10.942
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -173.262776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.975361 (E_RNA)
where:
Base-Base interactions energy: -110.844
where: short stacking energy: -52.076
Base-Backbone interact. energy: -0.303
local terms energy: -67.445515
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -11.125
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -16.972
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -178.836561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.836561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.611396 (E_RNA)
where:
Base-Base interactions energy: -129.284
where: short stacking energy: -61.828
Base-Backbone interact. energy: -0.159
local terms energy: -54.604197
where:
bonds (distance) C4'-P energy: -11.894
bonds (distance) P-C4' energy: -9.219
flat angles C4'-P-C4' energy: -9.300
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -15.328
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -150.101976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.101976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.248388 (E_RNA)
where:
Base-Base interactions energy: -98.948
where: short stacking energy: -33.884
Base-Backbone interact. energy: 2.456
local terms energy: -58.756340
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -11.821
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -4.933
Dist. restrs. and SS energy: 5.146 (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: 5
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -113.005936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.005936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.901640 (E_RNA)
where:
Base-Base interactions energy: -72.964
where: short stacking energy: -31.747
Base-Backbone interact. energy: 1.289
local terms energy: -47.841265
where:
bonds (distance) C4'-P energy: -10.647
bonds (distance) P-C4' energy: -17.478
flat angles C4'-P-C4' energy: -3.358
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -8.621
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -246.752284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.752284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.868876 (E_RNA)
where:
Base-Base interactions energy: -159.625
where: short stacking energy: -71.912
Base-Backbone interact. energy: -0.155
local terms energy: -87.858814
where:
bonds (distance) C4'-P energy: -14.318
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -16.770
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -20.531
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -207.938722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.938722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.191549 (E_RNA)
where:
Base-Base interactions energy: -137.538
where: short stacking energy: -48.035
Base-Backbone interact. energy: 0.521
local terms energy: -71.174286
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -11.482
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -217.838049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.821795 (E_RNA)
where:
Base-Base interactions energy: -143.051
where: short stacking energy: -63.980
Base-Backbone interact. energy: -0.502
local terms energy: -75.268845
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -16.718
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: -19.366
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -167.094437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.804854 (E_RNA)
where:
Base-Base interactions energy: -108.628
where: short stacking energy: -43.053
Base-Backbone interact. energy: -0.148
local terms energy: -61.028709
where:
bonds (distance) C4'-P energy: -7.934
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -11.998
flat angles P-C4'-P energy: -10.101
tors. eta vs tors. theta energy: -11.085
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. 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: -156.738338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.738338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.850562 (E_RNA)
where:
Base-Base interactions energy: -100.056
where: short stacking energy: -46.668
Base-Backbone interact. energy: -1.184
local terms energy: -59.610598
where:
bonds (distance) C4'-P energy: -12.546
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -11.088
flat angles P-C4'-P energy: -9.571
tors. eta vs tors. theta energy: -9.169
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -176.997189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.997189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.485166 (E_RNA)
where:
Base-Base interactions energy: -123.105
where: short stacking energy: -51.901
Base-Backbone interact. energy: -0.049
local terms energy: -56.330584
where:
bonds (distance) C4'-P energy: -14.144
bonds (distance) P-C4' energy: -11.785
flat angles C4'-P-C4' energy: -9.996
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -13.010
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -161.194226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.194226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.507066 (E_RNA)
where:
Base-Base interactions energy: -101.202
where: short stacking energy: -37.661
Base-Backbone interact. energy: -0.298
local terms energy: -63.373153
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -8.755
tors. eta vs tors. theta energy: -12.773
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -93.608487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.608487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.748392 (E_RNA)
where:
Base-Base interactions energy: -59.254
where: short stacking energy: -23.074
Base-Backbone interact. energy: -1.841
local terms energy: -48.327424
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -9.805
flat angles P-C4'-P energy: -7.475
tors. eta vs tors. theta energy: -1.269
Dist. restrs. and SS energy: 15.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -241.347643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.347643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.353812 (E_RNA)
where:
Base-Base interactions energy: -159.776
where: short stacking energy: -74.609
Base-Backbone interact. energy: -0.015
local terms energy: -81.562875
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -14.148
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: -23.610
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -210.939565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.939565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.017517 (E_RNA)
where:
Base-Base interactions energy: -138.713
where: short stacking energy: -55.859
Base-Backbone interact. energy: -0.697
local terms energy: -71.607619
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -15.048
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -9.742
tors. eta vs tors. theta energy: -14.784
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: 46
Temperature: 1.028571
Total energy: -211.066117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.860976 (E_RNA)
where:
Base-Base interactions energy: -135.202
where: short stacking energy: -56.322
Base-Backbone interact. energy: -0.194
local terms energy: -76.465763
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -15.946
flat angles C4'-P-C4' energy: -16.117
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -16.880
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -160.436102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.436102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.559600 (E_RNA)
where:
Base-Base interactions energy: -107.435
where: short stacking energy: -31.420
Base-Backbone interact. energy: -0.580
local terms energy: -53.544823
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -10.498
flat angles C4'-P-C4' energy: -7.947
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -7.217
Dist. restrs. and SS energy: 1.123 (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: 46
Temperature: 1.157143
Total energy: -180.139366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.139366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.180011 (E_RNA)
where:
Base-Base interactions energy: -124.285
where: short stacking energy: -53.448
Base-Backbone interact. energy: -0.103
local terms energy: -58.791302
where:
bonds (distance) C4'-P energy: -11.537
bonds (distance) P-C4' energy: -12.593
flat angles C4'-P-C4' energy: -5.899
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -14.853
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -178.558932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.558932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.571874 (E_RNA)
where:
Base-Base interactions energy: -119.883
where: short stacking energy: -52.341
Base-Backbone interact. energy: -0.521
local terms energy: -63.167979
where:
bonds (distance) C4'-P energy: -8.621
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -13.228
flat angles P-C4'-P energy: -5.923
tors. eta vs tors. theta energy: -18.233
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -143.416273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.416273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.625240 (E_RNA)
where:
Base-Base interactions energy: -92.264
where: short stacking energy: -28.939
Base-Backbone interact. energy: -0.138
local terms energy: -55.223183
where:
bonds (distance) C4'-P energy: -12.372
bonds (distance) P-C4' energy: -11.950
flat angles C4'-P-C4' energy: -14.471
flat angles P-C4'-P energy: -10.817
tors. eta vs tors. theta energy: -5.613
Dist. restrs. and SS energy: 4.209 (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: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -99.567412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.567412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.051806 (E_RNA)
where:
Base-Base interactions energy: -67.800
where: short stacking energy: -20.181
Base-Backbone interact. energy: -0.227
local terms energy: -42.025709
where:
bonds (distance) C4'-P energy: -10.033
bonds (distance) P-C4' energy: -10.286
flat angles C4'-P-C4' energy: -11.717
flat angles P-C4'-P energy: -10.764
tors. eta vs tors. theta energy: 0.774
Dist. restrs. and SS energy: 10.484 (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: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -244.611024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.611024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.991391 (E_RNA)
where:
Base-Base interactions energy: -161.753
where: short stacking energy: -72.697
Base-Backbone interact. energy: -0.217
local terms energy: -85.134208
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -13.194
flat angles C4'-P-C4' energy: -18.733
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -22.521
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -218.047176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.047176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.223018 (E_RNA)
where:
Base-Base interactions energy: -144.345
where: short stacking energy: -54.376
Base-Backbone interact. energy: -0.503
local terms energy: -73.374962
where:
bonds (distance) C4'-P energy: -18.215
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -16.430
flat angles P-C4'-P energy: -4.697
tors. eta vs tors. theta energy: -12.755
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: 47
Temperature: 1.028571
Total energy: -211.874395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.874395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.595639 (E_RNA)
where:
Base-Base interactions energy: -142.109
where: short stacking energy: -53.450
Base-Backbone interact. energy: -0.431
local terms energy: -70.055361
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -10.084
flat angles C4'-P-C4' energy: -15.907
flat angles P-C4'-P energy: -15.269
tors. eta vs tors. theta energy: -13.957
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -199.857100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.857100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.871259 (E_RNA)
where:
Base-Base interactions energy: -125.465
where: short stacking energy: -59.093
Base-Backbone interact. energy: -0.006
local terms energy: -79.013356
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -8.720
tors. eta vs tors. theta energy: -18.861
Dist. restrs. and SS energy: 4.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -174.452035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.452035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.027868 (E_RNA)
where:
Base-Base interactions energy: -111.763
where: short stacking energy: -43.732
Base-Backbone interact. energy: -1.082
local terms energy: -64.182729
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -14.445
flat angles P-C4'-P energy: -10.005
tors. eta vs tors. theta energy: -8.733
Dist. restrs. and SS energy: 2.576 (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: 3
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -160.255796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.255796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.986155 (E_RNA)
where:
Base-Base interactions energy: -98.786
where: short stacking energy: -42.424
Base-Backbone interact. energy: -1.083
local terms energy: -70.124260
where:
bonds (distance) C4'-P energy: -15.483
bonds (distance) P-C4' energy: -15.447
flat angles C4'-P-C4' energy: -13.820
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -14.847
Dist. restrs. and SS energy: 9.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -122.822709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.822709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.019020 (E_RNA)
where:
Base-Base interactions energy: -80.024
where: short stacking energy: -41.559
Base-Backbone interact. energy: -0.392
local terms energy: -51.603140
where:
bonds (distance) C4'-P energy: -14.687
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -6.476
flat angles P-C4'-P energy: -5.192
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 9.196 (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: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -112.643052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.643052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.242291 (E_RNA)
where:
Base-Base interactions energy: -69.224
where: short stacking energy: -31.462
Base-Backbone interact. energy: -0.233
local terms energy: -52.785443
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -12.781
flat angles C4'-P-C4' energy: -13.816
flat angles P-C4'-P energy: -7.064
tors. eta vs tors. theta energy: -2.643
Dist. restrs. and SS energy: 9.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -242.442409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.442409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.495936 (E_RNA)
where:
Base-Base interactions energy: -165.767
where: short stacking energy: -77.096
Base-Backbone interact. energy: -0.146
local terms energy: -79.076866
where:
bonds (distance) C4'-P energy: -6.304
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -18.790
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -23.512
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -219.859143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.859143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.098125 (E_RNA)
where:
Base-Base interactions energy: -147.849
where: short stacking energy: -51.562
Base-Backbone interact. energy: -0.615
local terms energy: -71.634091
where:
bonds (distance) C4'-P energy: -12.123
bonds (distance) P-C4' energy: -14.129
flat angles C4'-P-C4' energy: -19.155
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -14.811
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -216.959954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.032451 (E_RNA)
where:
Base-Base interactions energy: -141.936
where: short stacking energy: -58.150
Base-Backbone interact. energy: -0.875
local terms energy: -74.221687
where:
bonds (distance) C4'-P energy: -15.505
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -14.607
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: 8
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -195.372005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.720807 (E_RNA)
where:
Base-Base interactions energy: -131.768
where: short stacking energy: -54.868
Base-Backbone interact. energy: -1.067
local terms energy: -65.885767
where:
bonds (distance) C4'-P energy: -13.238
bonds (distance) P-C4' energy: -11.699
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -16.141
Dist. restrs. and SS energy: 3.349 (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: 4
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -181.314252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.314252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.542703 (E_RNA)
where:
Base-Base interactions energy: -118.552
where: short stacking energy: -51.703
Base-Backbone interact. energy: 1.821
local terms energy: -67.811626
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -15.680
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -159.718441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.718441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.893010 (E_RNA)
where:
Base-Base interactions energy: -102.903
where: short stacking energy: -37.450
Base-Backbone interact. energy: 0.560
local terms energy: -66.549499
where:
bonds (distance) C4'-P energy: -11.487
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -15.609
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -9.263
Dist. restrs. and SS energy: 9.175 (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: 48
Temperature: 1.285714
Total energy: -114.179666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.179666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.296590 (E_RNA)
where:
Base-Base interactions energy: -74.472
where: short stacking energy: -23.530
Base-Backbone interact. energy: -0.309
local terms energy: -52.515882
where:
bonds (distance) C4'-P energy: -14.262
bonds (distance) P-C4' energy: -11.190
flat angles C4'-P-C4' energy: -15.900
flat angles P-C4'-P energy: -8.116
tors. eta vs tors. theta energy: -3.048
Dist. restrs. and SS energy: 13.117 (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: 1
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -127.600469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.600469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.212436 (E_RNA)
where:
Base-Base interactions energy: -84.033
where: short stacking energy: -25.102
Base-Backbone interact. energy: -0.159
local terms energy: -50.098036
where:
bonds (distance) C4'-P energy: -12.866
bonds (distance) P-C4' energy: -9.948
flat angles C4'-P-C4' energy: -8.963
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -7.771
Dist. restrs. and SS energy: 6.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -254.372767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.372767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.471460 (E_RNA)
where:
Base-Base interactions energy: -169.980
where: short stacking energy: -79.607
Base-Backbone interact. energy: -0.383
local terms energy: -86.128709
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -15.380
flat angles C4'-P-C4' energy: -17.126
flat angles P-C4'-P energy: -14.220
tors. eta vs tors. theta energy: -24.472
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -216.365937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.365937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.825685 (E_RNA)
where:
Base-Base interactions energy: -141.654
where: short stacking energy: -56.327
Base-Backbone interact. energy: -0.413
local terms energy: -74.759342
where:
bonds (distance) C4'-P energy: -15.406
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -14.054
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: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -216.678786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.678786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.987761 (E_RNA)
where:
Base-Base interactions energy: -140.448
where: short stacking energy: -60.033
Base-Backbone interact. energy: -0.499
local terms energy: -76.055017
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -18.181
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -15.416
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -193.753303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.983803 (E_RNA)
where:
Base-Base interactions energy: -123.357
where: short stacking energy: -46.879
Base-Backbone interact. energy: -0.711
local terms energy: -72.916557
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -17.076
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -8.930
tors. eta vs tors. theta energy: -11.876
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -177.577698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.577698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.365958 (E_RNA)
where:
Base-Base interactions energy: -111.843
where: short stacking energy: -41.960
Base-Backbone interact. energy: -0.798
local terms energy: -66.942036
where:
bonds (distance) C4'-P energy: -7.119
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -19.091
flat angles P-C4'-P energy: -8.543
tors. eta vs tors. theta energy: -12.753
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -165.106332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.106332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.261314 (E_RNA)
where:
Base-Base interactions energy: -113.305
where: short stacking energy: -44.330
Base-Backbone interact. energy: 0.728
local terms energy: -54.684374
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -12.315
flat angles C4'-P-C4' energy: -12.490
flat angles P-C4'-P energy: -5.868
tors. eta vs tors. theta energy: -7.684
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -153.878897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.878897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.861394 (E_RNA)
where:
Base-Base interactions energy: -95.914
where: short stacking energy: -37.149
Base-Backbone interact. energy: -0.379
local terms energy: -59.569083
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -11.012
flat angles P-C4'-P energy: -8.466
tors. eta vs tors. theta energy: -8.507
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -145.983417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.983417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.773213 (E_RNA)
where:
Base-Base interactions energy: -85.179
where: short stacking energy: -33.367
Base-Backbone interact. energy: -0.186
local terms energy: -67.926056
where:
bonds (distance) C4'-P energy: -15.122
bonds (distance) P-C4' energy: -14.771
flat angles C4'-P-C4' energy: -13.299
flat angles P-C4'-P energy: -12.319
tors. eta vs tors. theta energy: -12.416
Dist. restrs. and SS energy: 5.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -244.647800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.647800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.151935 (E_RNA)
where:
Base-Base interactions energy: -162.905
where: short stacking energy: -79.475
Base-Backbone interact. energy: -0.309
local terms energy: -82.723059
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -16.670
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -23.052
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -207.240237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.240237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.572741 (E_RNA)
where:
Base-Base interactions energy: -136.530
where: short stacking energy: -48.770
Base-Backbone interact. energy: -0.147
local terms energy: -70.896201
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -15.884
flat angles C4'-P-C4' energy: -16.805
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -12.382
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: 3, replica: 8
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -197.825461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.825461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.032708 (E_RNA)
where:
Base-Base interactions energy: -129.404
where: short stacking energy: -57.543
Base-Backbone interact. energy: -0.461
local terms energy: -74.415075
where:
bonds (distance) C4'-P energy: -11.968
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -16.951
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -15.573
Dist. restrs. and SS energy: 5.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -205.415895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.167523 (E_RNA)
where:
Base-Base interactions energy: -128.425
where: short stacking energy: -55.844
Base-Backbone interact. energy: -0.109
local terms energy: -79.633145
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -17.001
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -163.952670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.952670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.365550 (E_RNA)
where:
Base-Base interactions energy: -107.013
where: short stacking energy: -30.779
Base-Backbone interact. energy: -0.964
local terms energy: -58.388772
where:
bonds (distance) C4'-P energy: -11.895
bonds (distance) P-C4' energy: -11.932
flat angles C4'-P-C4' energy: -13.130
flat angles P-C4'-P energy: -8.864
tors. eta vs tors. theta energy: -12.567
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -159.340295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.838725 (E_RNA)
where:
Base-Base interactions energy: -103.107
where: short stacking energy: -35.380
Base-Backbone interact. energy: -1.378
local terms energy: -58.675012
where:
bonds (distance) C4'-P energy: -11.755
bonds (distance) P-C4' energy: -9.914
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -9.439
tors. eta vs tors. theta energy: -11.980
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -168.512637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.512637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.682812 (E_RNA)
where:
Base-Base interactions energy: -110.459
where: short stacking energy: -38.802
Base-Backbone interact. energy: -0.667
local terms energy: -61.748663
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -9.381
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: -12.684
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -133.649837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.649837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.371167 (E_RNA)
where:
Base-Base interactions energy: -89.127
where: short stacking energy: -22.104
Base-Backbone interact. energy: -0.149
local terms energy: -50.005509
where:
bonds (distance) C4'-P energy: -12.055
bonds (distance) P-C4' energy: -10.569
flat angles C4'-P-C4' energy: -11.363
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -6.661
Dist. restrs. and SS energy: 4.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -247.617077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.617077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.800447 (E_RNA)
where:
Base-Base interactions energy: -157.891
where: short stacking energy: -69.713
Base-Backbone interact. energy: -0.309
local terms energy: -89.891492
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -16.911
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -21.234
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -212.204217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.204217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.827715 (E_RNA)
where:
Base-Base interactions energy: -140.364
where: short stacking energy: -55.628
Base-Backbone interact. energy: -0.273
local terms energy: -76.212097
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -11.468
flat angles P-C4'-P energy: -11.456
tors. eta vs tors. theta energy: -17.564
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -208.410811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.144736 (E_RNA)
where:
Base-Base interactions energy: -143.374
where: short stacking energy: -58.641
Base-Backbone interact. energy: -0.597
local terms energy: -65.173639
where:
bonds (distance) C4'-P energy: -11.778
bonds (distance) P-C4' energy: -14.101
flat angles C4'-P-C4' energy: -12.327
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -15.286
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -211.419218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.419218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.530063 (E_RNA)
where:
Base-Base interactions energy: -138.002
where: short stacking energy: -54.542
Base-Backbone interact. energy: -0.522
local terms energy: -73.005422
where:
bonds (distance) C4'-P energy: -15.930
bonds (distance) P-C4' energy: -14.457
flat angles C4'-P-C4' energy: -15.920
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -14.899
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -181.115891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.556626 (E_RNA)
where:
Base-Base interactions energy: -113.440
where: short stacking energy: -44.417
Base-Backbone interact. energy: -0.734
local terms energy: -70.382122
where:
bonds (distance) C4'-P energy: -15.661
bonds (distance) P-C4' energy: -14.816
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -7.558
tors. eta vs tors. theta energy: -15.592
Dist. restrs. and SS energy: 3.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -164.327311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.327311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.093233 (E_RNA)
where:
Base-Base interactions energy: -112.799
where: short stacking energy: -43.969
Base-Backbone interact. energy: 1.524
local terms energy: -59.818149
where:
bonds (distance) C4'-P energy: -10.906
bonds (distance) P-C4' energy: -14.299
flat angles C4'-P-C4' energy: -8.380
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -12.971
Dist. restrs. and SS energy: 6.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -162.406753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.406753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.941523 (E_RNA)
where:
Base-Base interactions energy: -98.984
where: short stacking energy: -31.274
Base-Backbone interact. energy: 0.035
local terms energy: -66.992599
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -10.511
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -148.470145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.470145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.336615 (E_RNA)
where:
Base-Base interactions energy: -102.675
where: short stacking energy: -38.020
Base-Backbone interact. energy: 1.424
local terms energy: -55.632164
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -12.725
flat angles C4'-P-C4' energy: -10.640
flat angles P-C4'-P energy: -10.859
tors. eta vs tors. theta energy: -7.678
Dist. restrs. and SS energy: 6.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -251.553795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.553795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.617007 (E_RNA)
where:
Base-Base interactions energy: -161.814
where: short stacking energy: -74.678
Base-Backbone interact. energy: -0.006
local terms energy: -91.131651
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -19.456
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -24.925
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -215.009402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.828843 (E_RNA)
where:
Base-Base interactions energy: -130.460
where: short stacking energy: -58.276
Base-Backbone interact. energy: -0.108
local terms energy: -89.350778
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -19.028
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -20.274
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -212.753534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.753534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.181923 (E_RNA)
where:
Base-Base interactions energy: -135.831
where: short stacking energy: -46.552
Base-Backbone interact. energy: -0.472
local terms energy: -76.879636
where:
bonds (distance) C4'-P energy: -13.845
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -19.538
flat angles P-C4'-P energy: -11.826
tors. eta vs tors. theta energy: -13.352
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -203.459374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.459374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.343337 (E_RNA)
where:
Base-Base interactions energy: -134.806
where: short stacking energy: -60.935
Base-Backbone interact. energy: -0.494
local terms energy: -70.353656
where:
bonds (distance) C4'-P energy: -11.982
bonds (distance) P-C4' energy: -15.512
flat angles C4'-P-C4' energy: -14.261
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -13.805
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -180.683917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.683917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.375629 (E_RNA)
where:
Base-Base interactions energy: -114.819
where: short stacking energy: -47.550
Base-Backbone interact. energy: -0.580
local terms energy: -66.976476
where:
bonds (distance) C4'-P energy: -12.558
bonds (distance) P-C4' energy: -18.816
flat angles C4'-P-C4' energy: -12.348
flat angles P-C4'-P energy: -8.987
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -166.427567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.427567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.412980 (E_RNA)
where:
Base-Base interactions energy: -116.155
where: short stacking energy: -36.921
Base-Backbone interact. energy: -0.408
local terms energy: -55.236662
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -12.475
flat angles C4'-P-C4' energy: -12.988
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -6.054
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -142.413640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.413640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.645945 (E_RNA)
where:
Base-Base interactions energy: -99.250
where: short stacking energy: -42.944
Base-Backbone interact. energy: 0.978
local terms energy: -51.374152
where:
bonds (distance) C4'-P energy: -12.506
bonds (distance) P-C4' energy: -14.785
flat angles C4'-P-C4' energy: -12.186
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: -6.381
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -169.021914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.801847 (E_RNA)
where:
Base-Base interactions energy: -112.637
where: short stacking energy: -44.909
Base-Backbone interact. energy: -0.249
local terms energy: -64.528649
where:
bonds (distance) C4'-P energy: -9.197
bonds (distance) P-C4' energy: -14.925
flat angles C4'-P-C4' energy: -16.319
flat angles P-C4'-P energy: -9.189
tors. eta vs tors. theta energy: -14.899
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -255.033978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.033978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.119940 (E_RNA)
where:
Base-Base interactions energy: -171.012
where: short stacking energy: -77.429
Base-Backbone interact. energy: -0.011
local terms energy: -86.134178
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -13.361
tors. eta vs tors. theta energy: -23.661
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -214.597970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.597970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.677332 (E_RNA)
where:
Base-Base interactions energy: -138.927
where: short stacking energy: -55.153
Base-Backbone interact. energy: -0.713
local terms energy: -75.037620
where:
bonds (distance) C4'-P energy: -15.198
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -204.779476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.779476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.327203 (E_RNA)
where:
Base-Base interactions energy: -130.844
where: short stacking energy: -62.138
Base-Backbone interact. energy: -0.169
local terms energy: -78.313989
where:
bonds (distance) C4'-P energy: -16.489
bonds (distance) P-C4' energy: -12.485
flat angles C4'-P-C4' energy: -18.129
flat angles P-C4'-P energy: -9.218
tors. eta vs tors. theta energy: -21.993
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -197.649647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.505303 (E_RNA)
where:
Base-Base interactions energy: -130.908
where: short stacking energy: -55.222
Base-Backbone interact. energy: -0.447
local terms energy: -68.179355
where:
bonds (distance) C4'-P energy: -16.972
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -11.505
flat angles P-C4'-P energy: -7.933
tors. eta vs tors. theta energy: -14.323
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -177.987598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.933425 (E_RNA)
where:
Base-Base interactions energy: -110.640
where: short stacking energy: -49.895
Base-Backbone interact. energy: -0.427
local terms energy: -69.866515
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -21.190
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -4.909
tors. eta vs tors. theta energy: -14.742
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -165.820639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.820639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.256548 (E_RNA)
where:
Base-Base interactions energy: -104.861
where: short stacking energy: -33.236
Base-Backbone interact. energy: -0.535
local terms energy: -65.395908
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -13.243
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -4.051
Dist. restrs. and SS energy: 4.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -155.039907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.039907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.740087 (E_RNA)
where:
Base-Base interactions energy: -103.683
where: short stacking energy: -46.344
Base-Backbone interact. energy: -0.305
local terms energy: -57.962421
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -7.479
flat angles C4'-P-C4' energy: -12.945
flat angles P-C4'-P energy: -8.554
tors. eta vs tors. theta energy: -11.931
Dist. restrs. and SS energy: 6.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -149.522138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.585945 (E_RNA)
where:
Base-Base interactions energy: -103.778
where: short stacking energy: -36.804
Base-Backbone interact. energy: -0.047
local terms energy: -53.144550
where:
bonds (distance) C4'-P energy: -13.988
bonds (distance) P-C4' energy: -10.016
flat angles C4'-P-C4' energy: -11.537
flat angles P-C4'-P energy: -7.617
tors. eta vs tors. theta energy: -9.987
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -244.646815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.646815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.836622 (E_RNA)
where:
Base-Base interactions energy: -163.017
where: short stacking energy: -72.586
Base-Backbone interact. energy: -0.013
local terms energy: -82.635961
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -16.082
flat angles C4'-P-C4' energy: -18.344
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -18.406
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -208.130909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.130909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.768539 (E_RNA)
where:
Base-Base interactions energy: -130.271
where: short stacking energy: -49.522
Base-Backbone interact. energy: -0.755
local terms energy: -78.205027
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -17.294
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -11.040
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -205.335388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.335388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.014856 (E_RNA)
where:
Base-Base interactions energy: -133.904
where: short stacking energy: -54.392
Base-Backbone interact. energy: -0.336
local terms energy: -72.785660
where:
bonds (distance) C4'-P energy: -13.217
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -16.099
flat angles P-C4'-P energy: -9.742
tors. eta vs tors. theta energy: -15.860
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -196.035724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.035724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.817387 (E_RNA)
where:
Base-Base interactions energy: -126.970
where: short stacking energy: -59.664
Base-Backbone interact. energy: -0.099
local terms energy: -74.747706
where:
bonds (distance) C4'-P energy: -14.253
bonds (distance) P-C4' energy: -12.300
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -17.992
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -170.557378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.886912 (E_RNA)
where:
Base-Base interactions energy: -115.058
where: short stacking energy: -37.434
Base-Backbone interact. energy: -0.593
local terms energy: -57.235008
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -7.348
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -173.056805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.056805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.590586 (E_RNA)
where:
Base-Base interactions energy: -110.680
where: short stacking energy: -45.407
Base-Backbone interact. energy: -0.314
local terms energy: -66.597039
where:
bonds (distance) C4'-P energy: -9.888
bonds (distance) P-C4' energy: -13.745
flat angles C4'-P-C4' energy: -16.716
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -12.741
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. 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: -167.797137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.797137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.517912 (E_RNA)
where:
Base-Base interactions energy: -112.603
where: short stacking energy: -50.233
Base-Backbone interact. energy: 0.286
local terms energy: -59.200579
where:
bonds (distance) C4'-P energy: -9.432
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -9.864
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -11.387
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -143.549886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.549886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.997425 (E_RNA)
where:
Base-Base interactions energy: -101.984
where: short stacking energy: -34.865
Base-Backbone interact. energy: -0.076
local terms energy: -46.247895
where:
bonds (distance) C4'-P energy: -14.882
bonds (distance) P-C4' energy: -9.655
flat angles C4'-P-C4' energy: -6.134
flat angles P-C4'-P energy: -4.702
tors. eta vs tors. theta energy: -10.875
Dist. restrs. and SS energy: 4.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -240.848211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.848211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.819670 (E_RNA)
where:
Base-Base interactions energy: -156.020
where: short stacking energy: -68.977
Base-Backbone interact. energy: -0.004
local terms energy: -88.775572
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -14.667
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -24.646
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -214.408407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.408407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.967908 (E_RNA)
where:
Base-Base interactions energy: -138.136
where: short stacking energy: -57.820
Base-Backbone interact. energy: -0.400
local terms energy: -76.431766
where:
bonds (distance) C4'-P energy: -13.743
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -15.481
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -201.664597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.664597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.853729 (E_RNA)
where:
Base-Base interactions energy: -132.256
where: short stacking energy: -49.733
Base-Backbone interact. energy: -0.790
local terms energy: -70.929255
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -9.011
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -166.737984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.737984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.740016 (E_RNA)
where:
Base-Base interactions energy: -105.627
where: short stacking energy: -41.456
Base-Backbone interact. energy: -0.631
local terms energy: -67.481539
where:
bonds (distance) C4'-P energy: -18.479
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -12.281
flat angles P-C4'-P energy: -11.264
tors. eta vs tors. theta energy: -8.877
Dist. restrs. and SS energy: 7.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -207.617479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.617479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.409170 (E_RNA)
where:
Base-Base interactions energy: -132.196
where: short stacking energy: -57.259
Base-Backbone interact. energy: -0.045
local terms energy: -80.658259
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -12.050
tors. eta vs tors. theta energy: -18.493
Dist. restrs. and SS energy: 4.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -165.147174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.147174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.582849 (E_RNA)
where:
Base-Base interactions energy: -118.235
where: short stacking energy: -33.958
Base-Backbone interact. energy: -0.412
local terms energy: -50.122393
where:
bonds (distance) C4'-P energy: -11.163
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -9.000
flat angles P-C4'-P energy: -7.793
tors. eta vs tors. theta energy: -6.266
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -133.985200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.985200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.691049 (E_RNA)
where:
Base-Base interactions energy: -92.311
where: short stacking energy: -41.111
Base-Backbone interact. energy: 1.878
local terms energy: -50.421344
where:
bonds (distance) C4'-P energy: -13.806
bonds (distance) P-C4' energy: -13.932
flat angles C4'-P-C4' energy: -5.331
flat angles P-C4'-P energy: -11.694
tors. eta vs tors. theta energy: -5.659
Dist. restrs. and SS energy: 6.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -143.389765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.389765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.915568 (E_RNA)
where:
Base-Base interactions energy: -100.859
where: short stacking energy: -37.193
Base-Backbone interact. energy: -0.036
local terms energy: -50.318221
where:
bonds (distance) C4'-P energy: -12.778
bonds (distance) P-C4' energy: -16.014
flat angles C4'-P-C4' energy: -6.557
flat angles P-C4'-P energy: -6.600
tors. eta vs tors. theta energy: -8.369
Dist. restrs. and SS energy: 4.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -250.736869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.736869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.131697 (E_RNA)
where:
Base-Base interactions energy: -163.765
where: short stacking energy: -76.410
Base-Backbone interact. energy: -0.001
local terms energy: -88.593703
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -18.647
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -23.070
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -214.786340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.786340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.112014 (E_RNA)
where:
Base-Base interactions energy: -142.771
where: short stacking energy: -54.528
Base-Backbone interact. energy: -0.628
local terms energy: -72.059163
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -17.193
flat angles P-C4'-P energy: -10.462
tors. eta vs tors. theta energy: -13.562
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -187.926279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.926279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.123964 (E_RNA)
where:
Base-Base interactions energy: -120.661
where: short stacking energy: -41.130
Base-Backbone interact. energy: -1.695
local terms energy: -65.767980
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -7.606
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -8.307
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -156.628178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.628178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.276178 (E_RNA)
where:
Base-Base interactions energy: -115.606
where: short stacking energy: -49.878
Base-Backbone interact. energy: -0.747
local terms energy: -46.923604
where:
bonds (distance) C4'-P energy: -8.186
bonds (distance) P-C4' energy: -16.302
flat angles C4'-P-C4' energy: -12.371
flat angles P-C4'-P energy: -2.258
tors. eta vs tors. theta energy: -7.807
Dist. restrs. and SS energy: 6.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -181.819205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.819205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.673619 (E_RNA)
where:
Base-Base interactions energy: -119.983
where: short stacking energy: -39.208
Base-Backbone interact. energy: -0.095
local terms energy: -64.595815
where:
bonds (distance) C4'-P energy: -12.231
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -8.529
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -168.320434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.320434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.405168 (E_RNA)
where:
Base-Base interactions energy: -108.244
where: short stacking energy: -35.322
Base-Backbone interact. energy: -0.129
local terms energy: -64.207045
where:
bonds (distance) C4'-P energy: -9.589
bonds (distance) P-C4' energy: -14.340
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -11.585
tors. eta vs tors. theta energy: -11.589
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -145.280385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.280385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.743749 (E_RNA)
where:
Base-Base interactions energy: -106.473
where: short stacking energy: -32.746
Base-Backbone interact. energy: 1.338
local terms energy: -46.369201
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -10.571
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -5.205
tors. eta vs tors. theta energy: -2.480
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -134.046820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.151520 (E_RNA)
where:
Base-Base interactions energy: -91.303
where: short stacking energy: -37.098
Base-Backbone interact. energy: -0.048
local terms energy: -51.641224
where:
bonds (distance) C4'-P energy: -12.079
bonds (distance) P-C4' energy: -11.676
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -4.004
tors. eta vs tors. theta energy: -9.880
Dist. restrs. and SS energy: 8.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -258.625584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.625584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.782391 (E_RNA)
where:
Base-Base interactions energy: -168.510
where: short stacking energy: -80.308
Base-Backbone interact. energy: -0.005
local terms energy: -91.735965
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -18.394
flat angles P-C4'-P energy: -15.394
tors. eta vs tors. theta energy: -25.642
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -210.911954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.911954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.114337 (E_RNA)
where:
Base-Base interactions energy: -142.790
where: short stacking energy: -58.227
Base-Backbone interact. energy: -0.621
local terms energy: -67.830799
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -13.196
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -13.915
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -190.589551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.589551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.485668 (E_RNA)
where:
Base-Base interactions energy: -129.863
where: short stacking energy: -47.158
Base-Backbone interact. energy: -1.047
local terms energy: -61.575504
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -11.996
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: -12.434
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -185.698467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.698467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.795923 (E_RNA)
where:
Base-Base interactions energy: -121.229
where: short stacking energy: -46.273
Base-Backbone interact. energy: -0.338
local terms energy: -70.810044
where:
bonds (distance) C4'-P energy: -9.054
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -14.506
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -12.804
Dist. restrs. and SS energy: 6.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -161.024279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.024279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.495160 (E_RNA)
where:
Base-Base interactions energy: -103.803
where: short stacking energy: -41.264
Base-Backbone interact. energy: 0.135
local terms energy: -62.656513
where:
bonds (distance) C4'-P energy: -15.743
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -9.083
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -7.145
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -168.885935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.885935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.896317 (E_RNA)
where:
Base-Base interactions energy: -118.163
where: short stacking energy: -55.333
Base-Backbone interact. energy: -0.146
local terms energy: -57.587710
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -8.318
flat angles P-C4'-P energy: -8.979
tors. eta vs tors. theta energy: -17.116
Dist. restrs. and SS energy: 7.010 (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: 1
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -148.689164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.689164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.536924 (E_RNA)
where:
Base-Base interactions energy: -97.971
where: short stacking energy: -22.372
Base-Backbone interact. energy: -0.596
local terms energy: -54.969767
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -12.933
flat angles C4'-P-C4' energy: -12.012
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -5.298
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -131.038282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.038282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.043150 (E_RNA)
where:
Base-Base interactions energy: -88.926
where: short stacking energy: -24.189
Base-Backbone interact. energy: 0.178
local terms energy: -48.708766
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -3.210
tors. eta vs tors. theta energy: 0.718
Dist. restrs. and SS energy: 6.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -257.003646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.003646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.344817 (E_RNA)
where:
Base-Base interactions energy: -171.399
where: short stacking energy: -80.248
Base-Backbone interact. energy: -0.005
local terms energy: -87.546959
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -16.985
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -25.312
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -215.655299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.655299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.810643 (E_RNA)
where:
Base-Base interactions energy: -142.778
where: short stacking energy: -54.763
Base-Backbone interact. energy: -0.338
local terms energy: -72.694107
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -15.049
flat angles P-C4'-P energy: -8.913
tors. eta vs tors. theta energy: -14.909
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -186.879578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.838242 (E_RNA)
where:
Base-Base interactions energy: -123.311
where: short stacking energy: -52.063
Base-Backbone interact. energy: -0.922
local terms energy: -63.604761
where:
bonds (distance) C4'-P energy: -17.602
bonds (distance) P-C4' energy: -14.433
flat angles C4'-P-C4' energy: -15.287
flat angles P-C4'-P energy: -9.915
tors. eta vs tors. theta energy: -6.368
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -179.535659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.535659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.104754 (E_RNA)
where:
Base-Base interactions energy: -116.894
where: short stacking energy: -46.299
Base-Backbone interact. energy: -0.129
local terms energy: -70.983641
where:
bonds (distance) C4'-P energy: -16.660
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -15.166
flat angles P-C4'-P energy: -8.695
tors. eta vs tors. theta energy: -13.640
Dist. restrs. and SS energy: 7.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -170.537163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.537163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.841574 (E_RNA)
where:
Base-Base interactions energy: -107.017
where: short stacking energy: -35.642
Base-Backbone interact. energy: -0.198
local terms energy: -67.626899
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -14.851
flat angles C4'-P-C4' energy: -20.628
flat angles P-C4'-P energy: -7.620
tors. eta vs tors. theta energy: -8.897
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -148.059748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.059748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.372547 (E_RNA)
where:
Base-Base interactions energy: -93.817
where: short stacking energy: -39.309
Base-Backbone interact. energy: -0.058
local terms energy: -58.600955
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -10.950
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -9.343
tors. eta vs tors. theta energy: -9.206
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -136.499173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.499173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.740972 (E_RNA)
where:
Base-Base interactions energy: -93.551
where: short stacking energy: -32.056
Base-Backbone interact. energy: -0.969
local terms energy: -45.220837
where:
bonds (distance) C4'-P energy: -12.167
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -9.952
flat angles P-C4'-P energy: -4.099
tors. eta vs tors. theta energy: -4.601
Dist. restrs. and SS energy: 3.242 (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: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -152.579375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.051134 (E_RNA)
where:
Base-Base interactions energy: -110.828
where: short stacking energy: -42.663
Base-Backbone interact. energy: -0.067
local terms energy: -53.221755
where:
bonds (distance) C4'-P energy: -12.378
bonds (distance) P-C4' energy: -11.118
flat angles C4'-P-C4' energy: -7.089
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -12.539
Dist. restrs. and SS energy: 6.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.066 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -247.864327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.513464 (E_RNA)
where:
Base-Base interactions energy: -168.475
where: short stacking energy: -75.782
Base-Backbone interact. energy: -0.005
local terms energy: -81.760765
where:
bonds (distance) C4'-P energy: -11.859
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -16.401
flat angles P-C4'-P energy: -11.651
tors. eta vs tors. theta energy: -22.718
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -217.194058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.262158 (E_RNA)
where:
Base-Base interactions energy: -146.306
where: short stacking energy: -62.693
Base-Backbone interact. energy: -0.519
local terms energy: -71.112578
where:
bonds (distance) C4'-P energy: -13.010
bonds (distance) P-C4' energy: -11.302
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -15.537
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -190.676203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.402363 (E_RNA)
where:
Base-Base interactions energy: -123.148
where: short stacking energy: -42.484
Base-Backbone interact. energy: -0.973
local terms energy: -67.833652
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -15.441
flat angles C4'-P-C4' energy: -17.902
flat angles P-C4'-P energy: -7.388
tors. eta vs tors. theta energy: -9.484
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -179.683754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.683754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.169960 (E_RNA)
where:
Base-Base interactions energy: -118.774
where: short stacking energy: -51.910
Base-Backbone interact. energy: -0.094
local terms energy: -63.301604
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -15.337
flat angles P-C4'-P energy: -7.691
tors. eta vs tors. theta energy: -9.714
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -152.236208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.236208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.429285 (E_RNA)
where:
Base-Base interactions energy: -99.161
where: short stacking energy: -29.310
Base-Backbone interact. energy: -0.147
local terms energy: -58.666110
where:
bonds (distance) C4'-P energy: -10.406
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -13.049
flat angles P-C4'-P energy: -9.065
tors. eta vs tors. theta energy: -7.568
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -139.031662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.164724 (E_RNA)
where:
Base-Base interactions energy: -95.652
where: short stacking energy: -30.875
Base-Backbone interact. energy: -0.750
local terms energy: -46.730923
where:
bonds (distance) C4'-P energy: -9.628
bonds (distance) P-C4' energy: -15.617
flat angles C4'-P-C4' energy: -8.889
flat angles P-C4'-P energy: -9.524
tors. eta vs tors. theta energy: -3.072
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -146.585798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.585798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.344202 (E_RNA)
where:
Base-Base interactions energy: -92.390
where: short stacking energy: -32.234
Base-Backbone interact. energy: -0.161
local terms energy: -56.793167
where:
bonds (distance) C4'-P energy: -7.773
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -8.159
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -137.749383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.507719 (E_RNA)
where:
Base-Base interactions energy: -99.303
where: short stacking energy: -26.583
Base-Backbone interact. energy: -0.157
local terms energy: -51.419792
where:
bonds (distance) C4'-P energy: -14.133
bonds (distance) P-C4' energy: -15.304
flat angles C4'-P-C4' energy: -7.937
flat angles P-C4'-P energy: -4.058
tors. eta vs tors. theta energy: -9.988
Dist. restrs. and SS energy: 5.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.372 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -247.407406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.407406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.802686 (E_RNA)
where:
Base-Base interactions energy: -163.094
where: short stacking energy: -74.231
Base-Backbone interact. energy: -0.012
local terms energy: -86.166289
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -25.523
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -220.793120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.793120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.971479 (E_RNA)
where:
Base-Base interactions energy: -149.318
where: short stacking energy: -65.021
Base-Backbone interact. energy: -0.522
local terms energy: -72.101277
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -17.275
flat angles C4'-P-C4' energy: -13.703
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -14.664
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -203.601704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.601704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.755120 (E_RNA)
where:
Base-Base interactions energy: -140.274
where: short stacking energy: -58.623
Base-Backbone interact. energy: -0.972
local terms energy: -64.421970
where:
bonds (distance) C4'-P energy: -11.481
bonds (distance) P-C4' energy: -11.308
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -11.556
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -177.809366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.770887 (E_RNA)
where:
Base-Base interactions energy: -118.474
where: short stacking energy: -48.265
Base-Backbone interact. energy: -0.070
local terms energy: -64.591570
where:
bonds (distance) C4'-P energy: -13.064
bonds (distance) P-C4' energy: -15.004
flat angles C4'-P-C4' energy: -12.256
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -12.652
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -149.360709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.360709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.714303 (E_RNA)
where:
Base-Base interactions energy: -96.098
where: short stacking energy: -28.818
Base-Backbone interact. energy: -0.264
local terms energy: -58.696612
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -12.243
flat angles C4'-P-C4' energy: -12.997
flat angles P-C4'-P energy: -11.327
tors. eta vs tors. theta energy: -5.638
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -142.036883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.036883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.976523 (E_RNA)
where:
Base-Base interactions energy: -92.262
where: short stacking energy: -30.997
Base-Backbone interact. energy: -0.697
local terms energy: -58.731566
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -13.666
flat angles C4'-P-C4' energy: -11.708
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -8.887
Dist. restrs. and SS energy: 7.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -142.740837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.740837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.877033 (E_RNA)
where:
Base-Base interactions energy: -86.585
where: short stacking energy: -36.208
Base-Backbone interact. energy: -0.308
local terms energy: -61.984102
where:
bonds (distance) C4'-P energy: -12.702
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -17.231
flat angles P-C4'-P energy: -5.169
tors. eta vs tors. theta energy: -8.175
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -152.370542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.370542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.392380 (E_RNA)
where:
Base-Base interactions energy: -107.133
where: short stacking energy: -32.094
Base-Backbone interact. energy: -0.071
local terms energy: -48.038043
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -12.535
flat angles C4'-P-C4' energy: -10.800
flat angles P-C4'-P energy: -7.645
tors. eta vs tors. theta energy: -6.970
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -246.012742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.012742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.264554 (E_RNA)
where:
Base-Base interactions energy: -155.483
where: short stacking energy: -71.379
Base-Backbone interact. energy: -0.005
local terms energy: -92.105364
where:
bonds (distance) C4'-P energy: -17.542
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -20.129
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -25.205
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -218.605850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.715610 (E_RNA)
where:
Base-Base interactions energy: -140.361
where: short stacking energy: -59.433
Base-Backbone interact. energy: -0.546
local terms energy: -78.654516
where:
bonds (distance) C4'-P energy: -16.956
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -13.252
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -16.855
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -192.771505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.771505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.194203 (E_RNA)
where:
Base-Base interactions energy: -121.381
where: short stacking energy: -50.784
Base-Backbone interact. energy: -0.879
local terms energy: -74.242645
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -19.901
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -13.090
tors. eta vs tors. theta energy: -10.797
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -178.784869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.784869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.786091 (E_RNA)
where:
Base-Base interactions energy: -114.364
where: short stacking energy: -33.692
Base-Backbone interact. energy: -0.016
local terms energy: -70.227340
where:
bonds (distance) C4'-P energy: -12.651
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -7.273
Dist. restrs. and SS energy: 5.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -151.867521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.867521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.307024 (E_RNA)
where:
Base-Base interactions energy: -106.903
where: short stacking energy: -35.142
Base-Backbone interact. energy: -0.282
local terms energy: -49.694582
where:
bonds (distance) C4'-P energy: -9.715
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -8.496
flat angles P-C4'-P energy: -5.338
tors. eta vs tors. theta energy: -7.048
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -159.295616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.295616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.392145 (E_RNA)
where:
Base-Base interactions energy: -95.942
where: short stacking energy: -38.530
Base-Backbone interact. energy: -0.456
local terms energy: -68.008915
where:
bonds (distance) C4'-P energy: -13.670
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -11.618
tors. eta vs tors. theta energy: -8.059
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -141.886507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.886507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.306233 (E_RNA)
where:
Base-Base interactions energy: -91.129
where: short stacking energy: -31.713
Base-Backbone interact. energy: -0.724
local terms energy: -54.453153
where:
bonds (distance) C4'-P energy: -9.992
bonds (distance) P-C4' energy: -17.111
flat angles C4'-P-C4' energy: -7.185
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -9.309
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -131.224369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.224369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.121649 (E_RNA)
where:
Base-Base interactions energy: -87.986
where: short stacking energy: -32.970
Base-Backbone interact. energy: -0.027
local terms energy: -50.768331
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -13.671
flat angles C4'-P-C4' energy: -10.232
flat angles P-C4'-P energy: -7.313
tors. eta vs tors. theta energy: -3.792
Dist. restrs. and SS energy: 5.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -251.333202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.333202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.429970 (E_RNA)
where:
Base-Base interactions energy: -163.061
where: short stacking energy: -77.191
Base-Backbone interact. energy: -0.002
local terms energy: -90.700173
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -17.885
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -23.048
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -202.834185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.398119 (E_RNA)
where:
Base-Base interactions energy: -136.414
where: short stacking energy: -55.898
Base-Backbone interact. energy: -0.387
local terms energy: -70.317126
where:
bonds (distance) C4'-P energy: -12.387
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -8.335
tors. eta vs tors. theta energy: -16.022
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -204.559215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.559215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.265203 (E_RNA)
where:
Base-Base interactions energy: -132.640
where: short stacking energy: -56.943
Base-Backbone interact. energy: 1.918
local terms energy: -80.577646
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -14.604
flat angles C4'-P-C4' energy: -19.181
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -15.661
Dist. restrs. and SS energy: 4.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -180.019098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.019098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.237738 (E_RNA)
where:
Base-Base interactions energy: -122.854
where: short stacking energy: -49.415
Base-Backbone interact. energy: -1.188
local terms energy: -57.100011
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -13.091
flat angles C4'-P-C4' energy: -8.498
flat angles P-C4'-P energy: -7.012
tors. eta vs tors. theta energy: -12.373
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -202.451198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.451198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.951259 (E_RNA)
where:
Base-Base interactions energy: -123.951
where: short stacking energy: -54.851
Base-Backbone interact. energy: -0.356
local terms energy: -82.690620
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -14.658
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -17.063
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -164.095018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.947067 (E_RNA)
where:
Base-Base interactions energy: -104.019
where: short stacking energy: -30.050
Base-Backbone interact. energy: -0.337
local terms energy: -61.904663
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -17.742
flat angles C4'-P-C4' energy: -13.814
flat angles P-C4'-P energy: -9.882
tors. eta vs tors. theta energy: -5.831
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -148.478385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.478385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.007131 (E_RNA)
where:
Base-Base interactions energy: -98.844
where: short stacking energy: -29.693
Base-Backbone interact. energy: -0.112
local terms energy: -56.561142
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -1.490
tors. eta vs tors. theta energy: -9.744
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.510 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -121.088431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.088431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.087487 (E_RNA)
where:
Base-Base interactions energy: -81.356
where: short stacking energy: -32.229
Base-Backbone interact. energy: -1.389
local terms energy: -48.201633
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -5.609
flat angles P-C4'-P energy: -5.020
tors. eta vs tors. theta energy: -4.286
Dist. restrs. and SS energy: 8.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -255.995223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.995223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.165998 (E_RNA)
where:
Base-Base interactions energy: -163.235
where: short stacking energy: -72.174
Base-Backbone interact. energy: -0.013
local terms energy: -93.947005
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -13.439
tors. eta vs tors. theta energy: -24.127
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -201.460096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.460096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.145922 (E_RNA)
where:
Base-Base interactions energy: -129.991
where: short stacking energy: -53.145
Base-Backbone interact. energy: -0.058
local terms energy: -79.558075
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -12.771
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -14.767
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -200.207160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.207160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.308099 (E_RNA)
where:
Base-Base interactions energy: -143.256
where: short stacking energy: -57.689
Base-Backbone interact. energy: 0.094
local terms energy: -59.469730
where:
bonds (distance) C4'-P energy: -9.602
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -13.382
flat angles P-C4'-P energy: -8.765
tors. eta vs tors. theta energy: -13.546
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -177.136616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.136616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.260908 (E_RNA)
where:
Base-Base interactions energy: -121.923
where: short stacking energy: -44.513
Base-Backbone interact. energy: -0.411
local terms energy: -56.928292
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -17.929
flat angles C4'-P-C4' energy: -7.041
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -10.767
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -173.371623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.371623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.388764 (E_RNA)
where:
Base-Base interactions energy: -116.933
where: short stacking energy: -44.288
Base-Backbone interact. energy: -1.172
local terms energy: -60.283818
where:
bonds (distance) C4'-P energy: -12.207
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -7.341
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -12.101
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -151.531250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.531250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.365557 (E_RNA)
where:
Base-Base interactions energy: -96.765
where: short stacking energy: -39.931
Base-Backbone interact. energy: 0.276
local terms energy: -62.739176
where:
bonds (distance) C4'-P energy: -14.611
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -8.080
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -12.088
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -168.754599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.754599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.968503 (E_RNA)
where:
Base-Base interactions energy: -109.979
where: short stacking energy: -37.057
Base-Backbone interact. energy: -0.446
local terms energy: -60.215463
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -11.422
flat angles P-C4'-P energy: -9.967
tors. eta vs tors. theta energy: -6.375
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -120.413717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.413717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.998126 (E_RNA)
where:
Base-Base interactions energy: -69.661
where: short stacking energy: -26.308
Base-Backbone interact. energy: -0.522
local terms energy: -56.393897
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -13.753
flat angles C4'-P-C4' energy: -14.941
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -1.844
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -244.766846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.766846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.108568 (E_RNA)
where:
Base-Base interactions energy: -161.228
where: short stacking energy: -70.188
Base-Backbone interact. energy: -0.001
local terms energy: -86.374836
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -17.456
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -22.804
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -183.612498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.612498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.511709 (E_RNA)
where:
Base-Base interactions energy: -124.743
where: short stacking energy: -48.886
Base-Backbone interact. energy: -0.084
local terms energy: -64.123789
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -7.752
tors. eta vs tors. theta energy: -9.335
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -199.595521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.595521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.556025 (E_RNA)
where:
Base-Base interactions energy: -139.703
where: short stacking energy: -54.128
Base-Backbone interact. energy: -0.398
local terms energy: -62.160585
where:
bonds (distance) C4'-P energy: -12.008
bonds (distance) P-C4' energy: -10.972
flat angles C4'-P-C4' energy: -13.283
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -15.530
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -179.566487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.566487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.258297 (E_RNA)
where:
Base-Base interactions energy: -112.774
where: short stacking energy: -45.582
Base-Backbone interact. energy: -0.277
local terms energy: -71.569217
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -9.474
Dist. restrs. and SS energy: 4.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -192.155593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.155593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.036806 (E_RNA)
where:
Base-Base interactions energy: -129.427
where: short stacking energy: -39.308
Base-Backbone interact. energy: -0.181
local terms energy: -64.952016
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -11.584
flat angles P-C4'-P energy: -8.416
tors. eta vs tors. theta energy: -10.692
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -181.354397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.354397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.849211 (E_RNA)
where:
Base-Base interactions energy: -117.755
where: short stacking energy: -49.802
Base-Backbone interact. energy: -0.856
local terms energy: -65.237691
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -8.162
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -11.756
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -146.202914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.202914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.286386 (E_RNA)
where:
Base-Base interactions energy: -110.534
where: short stacking energy: -36.600
Base-Backbone interact. energy: 2.337
local terms energy: -39.089530
where:
bonds (distance) C4'-P energy: -5.252
bonds (distance) P-C4' energy: -10.838
flat angles C4'-P-C4' energy: -10.209
flat angles P-C4'-P energy: -5.956
tors. eta vs tors. theta energy: -6.834
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -126.881411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.881411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.311213 (E_RNA)
where:
Base-Base interactions energy: -88.290
where: short stacking energy: -35.064
Base-Backbone interact. energy: 0.933
local terms energy: -41.953579
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -9.326
flat angles C4'-P-C4' energy: -5.069
flat angles P-C4'-P energy: -9.405
tors. eta vs tors. theta energy: -6.664
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -246.413468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.413468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.445477 (E_RNA)
where:
Base-Base interactions energy: -160.721
where: short stacking energy: -76.345
Base-Backbone interact. energy: -0.022
local terms energy: -85.703121
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -18.069
flat angles C4'-P-C4' energy: -17.637
flat angles P-C4'-P energy: -9.574
tors. eta vs tors. theta energy: -21.912
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: 6
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -209.355447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.355447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.599102 (E_RNA)
where:
Base-Base interactions energy: -141.797
where: short stacking energy: -58.909
Base-Backbone interact. energy: 2.040
local terms energy: -69.842167
where:
bonds (distance) C4'-P energy: -16.185
bonds (distance) P-C4' energy: -10.435
flat angles C4'-P-C4' energy: -18.905
flat angles P-C4'-P energy: -5.868
tors. eta vs tors. theta energy: -18.450
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -176.013849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.013849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.438780 (E_RNA)
where:
Base-Base interactions energy: -119.310
where: short stacking energy: -48.793
Base-Backbone interact. energy: -0.101
local terms energy: -61.455949
where:
bonds (distance) C4'-P energy: -15.851
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -8.772
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -7.627
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -191.299017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.481862 (E_RNA)
where:
Base-Base interactions energy: -128.589
where: short stacking energy: -48.343
Base-Backbone interact. energy: -0.548
local terms energy: -65.344550
where:
bonds (distance) C4'-P energy: -17.076
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -13.012
flat angles P-C4'-P energy: -5.613
tors. eta vs tors. theta energy: -14.531
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -173.265009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.265009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.065750 (E_RNA)
where:
Base-Base interactions energy: -117.268
where: short stacking energy: -45.269
Base-Backbone interact. energy: -0.119
local terms energy: -57.887020
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -7.619
tors. eta vs tors. theta energy: -7.971
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -152.386287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.386287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.874045 (E_RNA)
where:
Base-Base interactions energy: -105.790
where: short stacking energy: -38.611
Base-Backbone interact. energy: 0.132
local terms energy: -51.234713
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -1.025
flat angles P-C4'-P energy: -11.402
tors. eta vs tors. theta energy: -8.987
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -164.695437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.695437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.237570 (E_RNA)
where:
Base-Base interactions energy: -109.235
where: short stacking energy: -40.362
Base-Backbone interact. energy: -0.700
local terms energy: -58.302048
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -14.979
flat angles C4'-P-C4' energy: -7.577
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -10.932
Dist. restrs. and SS energy: 3.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -110.733177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.715685 (E_RNA)
where:
Base-Base interactions energy: -73.774
where: short stacking energy: -30.535
Base-Backbone interact. energy: -0.355
local terms energy: -47.586562
where:
bonds (distance) C4'-P energy: -12.025
bonds (distance) P-C4' energy: -9.120
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -7.279
tors. eta vs tors. theta energy: -5.161
Dist. restrs. and SS energy: 10.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -246.734983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.734983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.174711 (E_RNA)
where:
Base-Base interactions energy: -164.395
where: short stacking energy: -77.884
Base-Backbone interact. energy: -0.036
local terms energy: -82.743796
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -18.497
flat angles C4'-P-C4' energy: -14.801
flat angles P-C4'-P energy: -13.525
tors. eta vs tors. theta energy: -20.762
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: 2, replica: 6
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -220.998077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.198550 (E_RNA)
where:
Base-Base interactions energy: -139.162
where: short stacking energy: -55.453
Base-Backbone interact. energy: -0.423
local terms energy: -81.614127
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -17.346
flat angles P-C4'-P energy: -10.983
tors. eta vs tors. theta energy: -18.817
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: 3
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -185.042354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.042354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.326868 (E_RNA)
where:
Base-Base interactions energy: -117.931
where: short stacking energy: -54.158
Base-Backbone interact. energy: 0.033
local terms energy: -69.428908
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -14.441
flat angles C4'-P-C4' energy: -15.250
flat angles P-C4'-P energy: -10.638
tors. eta vs tors. theta energy: -10.865
Dist. restrs. and SS energy: 2.285 (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: 8
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -168.218936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.677364 (E_RNA)
where:
Base-Base interactions energy: -108.270
where: short stacking energy: -53.607
Base-Backbone interact. energy: -0.874
local terms energy: -62.622499
where:
bonds (distance) C4'-P energy: -12.920
bonds (distance) P-C4' energy: -11.302
flat angles C4'-P-C4' energy: -11.408
flat angles P-C4'-P energy: -12.362
tors. eta vs tors. theta energy: -14.630
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -176.168471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.168471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.687383 (E_RNA)
where:
Base-Base interactions energy: -106.789
where: short stacking energy: -39.289
Base-Backbone interact. energy: -0.750
local terms energy: -74.651537
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -15.333
flat angles C4'-P-C4' energy: -15.879
flat angles P-C4'-P energy: -13.505
tors. eta vs tors. theta energy: -11.604
Dist. restrs. and SS energy: 4.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -153.785906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.785906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.747449 (E_RNA)
where:
Base-Base interactions energy: -102.207
where: short stacking energy: -41.531
Base-Backbone interact. energy: -0.195
local terms energy: -58.810156
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -15.872
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -9.815
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -123.114082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.114082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.484778 (E_RNA)
where:
Base-Base interactions energy: -78.764
where: short stacking energy: -31.188
Base-Backbone interact. energy: 0.985
local terms energy: -52.705715
where:
bonds (distance) C4'-P energy: -12.224
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -5.665
tors. eta vs tors. theta energy: -2.523
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -162.891991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.891991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.590716 (E_RNA)
where:
Base-Base interactions energy: -111.753
where: short stacking energy: -37.557
Base-Backbone interact. energy: -0.819
local terms energy: -52.146914
where:
bonds (distance) C4'-P energy: -11.178
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -11.932
flat angles P-C4'-P energy: -10.013
tors. eta vs tors. theta energy: -4.709
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -245.024702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.024702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.387562 (E_RNA)
where:
Base-Base interactions energy: -162.455
where: short stacking energy: -70.797
Base-Backbone interact. energy: 0.120
local terms energy: -83.053126
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -15.421
flat angles C4'-P-C4' energy: -16.108
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -21.772
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -220.469773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.469773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.617210 (E_RNA)
where:
Base-Base interactions energy: -148.210
where: short stacking energy: -59.417
Base-Backbone interact. energy: -0.359
local terms energy: -72.047830
where:
bonds (distance) C4'-P energy: -16.268
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -13.220
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: 67
Temperature: 1.028571
Total energy: -184.213785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.213785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.426114 (E_RNA)
where:
Base-Base interactions energy: -122.526
where: short stacking energy: -48.770
Base-Backbone interact. energy: -0.594
local terms energy: -64.306196
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -14.014
flat angles P-C4'-P energy: -9.021
tors. eta vs tors. theta energy: -11.606
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -177.844431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.844431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.868365 (E_RNA)
where:
Base-Base interactions energy: -124.848
where: short stacking energy: -47.694
Base-Backbone interact. energy: -0.399
local terms energy: -54.023169
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -12.410
flat angles C4'-P-C4' energy: -12.080
flat angles P-C4'-P energy: -9.950
tors. eta vs tors. theta energy: -6.378
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -174.928419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.928419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.113665 (E_RNA)
where:
Base-Base interactions energy: -110.290
where: short stacking energy: -51.525
Base-Backbone interact. energy: 0.860
local terms energy: -68.720716
where:
bonds (distance) C4'-P energy: -10.862
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -20.966
flat angles P-C4'-P energy: -8.460
tors. eta vs tors. theta energy: -14.615
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -155.741940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.741940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.185420 (E_RNA)
where:
Base-Base interactions energy: -103.405
where: short stacking energy: -30.053
Base-Backbone interact. energy: -0.090
local terms energy: -59.625297
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -13.783
flat angles C4'-P-C4' energy: -13.640
flat angles P-C4'-P energy: -8.843
tors. eta vs tors. theta energy: -7.923
Dist. restrs. and SS energy: 6.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -126.111598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.111598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.952096 (E_RNA)
where:
Base-Base interactions energy: -81.208
where: short stacking energy: -25.728
Base-Backbone interact. energy: 1.244
local terms energy: -54.988278
where:
bonds (distance) C4'-P energy: -15.060
bonds (distance) P-C4' energy: -16.295
flat angles C4'-P-C4' energy: -12.104
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -0.560
Dist. restrs. and SS energy: 8.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -164.893875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.412617 (E_RNA)
where:
Base-Base interactions energy: -118.179
where: short stacking energy: -43.042
Base-Backbone interact. energy: -0.207
local terms energy: -48.025848
where:
bonds (distance) C4'-P energy: -14.759
bonds (distance) P-C4' energy: -11.069
flat angles C4'-P-C4' energy: -12.413
flat angles P-C4'-P energy: -0.257
tors. eta vs tors. theta energy: -9.529
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -246.224656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.224656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.661295 (E_RNA)
where:
Base-Base interactions energy: -158.735
where: short stacking energy: -73.409
Base-Backbone interact. energy: -0.022
local terms energy: -87.904432
where:
bonds (distance) C4'-P energy: -15.640
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -18.393
flat angles P-C4'-P energy: -11.604
tors. eta vs tors. theta energy: -21.211
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -215.200161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.200161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.228315 (E_RNA)
where:
Base-Base interactions energy: -141.135
where: short stacking energy: -60.973
Base-Backbone interact. energy: -0.551
local terms energy: -73.542066
where:
bonds (distance) C4'-P energy: -13.100
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -17.392
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -14.665
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: 4
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -182.246867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.640048 (E_RNA)
where:
Base-Base interactions energy: -110.797
where: short stacking energy: -49.050
Base-Backbone interact. energy: -1.365
local terms energy: -73.565235
where:
bonds (distance) C4'-P energy: -17.122
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -12.857
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -178.200958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.716802 (E_RNA)
where:
Base-Base interactions energy: -112.959
where: short stacking energy: -43.123
Base-Backbone interact. energy: -0.235
local terms energy: -67.522372
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -19.974
flat angles C4'-P-C4' energy: -11.230
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -10.574
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -171.062730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.062730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.730577 (E_RNA)
where:
Base-Base interactions energy: -115.157
where: short stacking energy: -46.107
Base-Backbone interact. energy: -0.421
local terms energy: -58.276719
where:
bonds (distance) C4'-P energy: -13.684
bonds (distance) P-C4' energy: -10.405
flat angles C4'-P-C4' energy: -11.483
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: -13.093
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -173.434681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.434681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.981011 (E_RNA)
where:
Base-Base interactions energy: -108.050
where: short stacking energy: -39.732
Base-Backbone interact. energy: -0.021
local terms energy: -69.265322
where:
bonds (distance) C4'-P energy: -10.432
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -17.062
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -12.579
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -175.360110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.360110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.032982 (E_RNA)
where:
Base-Base interactions energy: -122.493
where: short stacking energy: -48.494
Base-Backbone interact. energy: -1.108
local terms energy: -52.431550
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -11.465
flat angles C4'-P-C4' energy: -11.210
flat angles P-C4'-P energy: -6.745
tors. eta vs tors. theta energy: -9.702
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -113.657653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.657653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.281801 (E_RNA)
where:
Base-Base interactions energy: -74.341
where: short stacking energy: -22.635
Base-Backbone interact. energy: -0.992
local terms energy: -45.949513
where:
bonds (distance) C4'-P energy: -11.723
bonds (distance) P-C4' energy: -8.029
flat angles C4'-P-C4' energy: -12.108
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -0.408
Dist. restrs. and SS energy: 7.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -234.755772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.755772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.304771 (E_RNA)
where:
Base-Base interactions energy: -157.719
where: short stacking energy: -60.635
Base-Backbone interact. energy: -0.058
local terms energy: -79.608203
where:
bonds (distance) C4'-P energy: -19.505
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -13.911
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -19.799
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -220.968138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.968138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.455821 (E_RNA)
where:
Base-Base interactions energy: -147.836
where: short stacking energy: -63.245
Base-Backbone interact. energy: -0.503
local terms energy: -73.116712
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -6.470
tors. eta vs tors. theta energy: -17.756
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -185.517743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.485582 (E_RNA)
where:
Base-Base interactions energy: -113.575
where: short stacking energy: -40.241
Base-Backbone interact. energy: -0.290
local terms energy: -73.620632
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -20.504
flat angles C4'-P-C4' energy: -11.878
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -8.846
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -165.182539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.182539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.002890 (E_RNA)
where:
Base-Base interactions energy: -120.007
where: short stacking energy: -37.993
Base-Backbone interact. energy: -0.517
local terms energy: -48.290747
where:
bonds (distance) C4'-P energy: -6.717
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -10.955
flat angles P-C4'-P energy: -3.310
tors. eta vs tors. theta energy: -8.917
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -184.593717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.593717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.388357 (E_RNA)
where:
Base-Base interactions energy: -126.534
where: short stacking energy: -45.285
Base-Backbone interact. energy: 0.602
local terms energy: -59.455707
where:
bonds (distance) C4'-P energy: -15.834
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -14.168
flat angles P-C4'-P energy: -7.085
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -164.296451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.296451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.667263 (E_RNA)
where:
Base-Base interactions energy: -113.050
where: short stacking energy: -50.663
Base-Backbone interact. energy: -0.741
local terms energy: -54.876355
where:
bonds (distance) C4'-P energy: -7.541
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -3.576
tors. eta vs tors. theta energy: -13.243
Dist. restrs. and SS energy: 4.371 (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: 8
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -160.132840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.132840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.155909 (E_RNA)
where:
Base-Base interactions energy: -96.747
where: short stacking energy: -40.949
Base-Backbone interact. energy: -0.182
local terms energy: -67.227636
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -20.032
flat angles C4'-P-C4' energy: -14.246
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -8.029
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -165.069402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.343581 (E_RNA)
where:
Base-Base interactions energy: -108.520
where: short stacking energy: -51.067
Base-Backbone interact. energy: 0.302
local terms energy: -63.168816
where:
bonds (distance) C4'-P energy: -10.185
bonds (distance) P-C4' energy: -14.290
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -10.385
tors. eta vs tors. theta energy: -13.863
Dist. restrs. and SS energy: 6.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -218.734276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.734276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.934054 (E_RNA)
where:
Base-Base interactions energy: -141.567
where: short stacking energy: -53.203
Base-Backbone interact. energy: 0.690
local terms energy: -78.175234
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -14.758
tors. eta vs tors. theta energy: -12.793
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -241.684455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.306459 (E_RNA)
where:
Base-Base interactions energy: -162.574
where: short stacking energy: -74.125
Base-Backbone interact. energy: -0.066
local terms energy: -79.666837
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -20.542
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -185.515258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.515258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.197950 (E_RNA)
where:
Base-Base interactions energy: -124.289
where: short stacking energy: -48.035
Base-Backbone interact. energy: -0.258
local terms energy: -64.872301
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -17.011
flat angles C4'-P-C4' energy: -12.206
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -7.274
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -170.651038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.651038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.889590 (E_RNA)
where:
Base-Base interactions energy: -107.133
where: short stacking energy: -42.197
Base-Backbone interact. energy: -0.951
local terms energy: -66.805797
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -13.202
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -12.356
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -190.925857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.925857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.801861 (E_RNA)
where:
Base-Base interactions energy: -119.402
where: short stacking energy: -42.979
Base-Backbone interact. energy: -1.163
local terms energy: -71.236679
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -10.972
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -14.093
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -162.294649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.294649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.280550 (E_RNA)
where:
Base-Base interactions energy: -107.445
where: short stacking energy: -40.475
Base-Backbone interact. energy: -0.501
local terms energy: -55.334525
where:
bonds (distance) C4'-P energy: -12.285
bonds (distance) P-C4' energy: -12.433
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -183.003074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.003074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.807079 (E_RNA)
where:
Base-Base interactions energy: -131.277
where: short stacking energy: -53.744
Base-Backbone interact. energy: -0.011
local terms energy: -58.519034
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -6.750
tors. eta vs tors. theta energy: -8.766
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -144.403594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.403594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.018933 (E_RNA)
where:
Base-Base interactions energy: -95.865
where: short stacking energy: -40.318
Base-Backbone interact. energy: -0.112
local terms energy: -54.726749
where:
bonds (distance) C4'-P energy: -14.509
bonds (distance) P-C4' energy: -15.341
flat angles C4'-P-C4' energy: -4.172
flat angles P-C4'-P energy: -5.790
tors. eta vs tors. theta energy: -14.915
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -224.590203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.590203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.715239 (E_RNA)
where:
Base-Base interactions energy: -145.233
where: short stacking energy: -58.679
Base-Backbone interact. energy: -0.579
local terms energy: -78.903513
where:
bonds (distance) C4'-P energy: -14.984
bonds (distance) P-C4' energy: -17.296
flat angles C4'-P-C4' energy: -18.439
flat angles P-C4'-P energy: -11.563
tors. eta vs tors. theta energy: -16.622
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -240.483273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.483273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.508151 (E_RNA)
where:
Base-Base interactions energy: -158.174
where: short stacking energy: -68.464
Base-Backbone interact. energy: -0.072
local terms energy: -83.179672
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -16.941
flat angles P-C4'-P energy: -8.331
tors. eta vs tors. theta energy: -21.516
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -200.860586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.860586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.320588 (E_RNA)
where:
Base-Base interactions energy: -144.729
where: short stacking energy: -51.820
Base-Backbone interact. energy: -0.283
local terms energy: -58.316410
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -11.602
flat angles C4'-P-C4' energy: -12.941
flat angles P-C4'-P energy: -10.103
tors. eta vs tors. theta energy: -11.269
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -179.317582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.000889 (E_RNA)
where:
Base-Base interactions energy: -115.933
where: short stacking energy: -45.256
Base-Backbone interact. energy: -1.593
local terms energy: -64.475490
where:
bonds (distance) C4'-P energy: -14.381
bonds (distance) P-C4' energy: -18.266
flat angles C4'-P-C4' energy: -14.107
flat angles P-C4'-P energy: -8.993
tors. eta vs tors. theta energy: -8.729
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -171.805178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.805178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.451098 (E_RNA)
where:
Base-Base interactions energy: -112.087
where: short stacking energy: -43.918
Base-Backbone interact. energy: -0.083
local terms energy: -64.280423
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -14.660
flat angles C4'-P-C4' energy: -16.497
flat angles P-C4'-P energy: -7.165
tors. eta vs tors. theta energy: -9.239
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -192.205634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.761067 (E_RNA)
where:
Base-Base interactions energy: -124.624
where: short stacking energy: -47.888
Base-Backbone interact. energy: -0.266
local terms energy: -67.871102
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -8.931
tors. eta vs tors. theta energy: -11.572
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -166.670167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.670167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.975211 (E_RNA)
where:
Base-Base interactions energy: -100.883
where: short stacking energy: -46.324
Base-Backbone interact. energy: 0.056
local terms energy: -69.148197
where:
bonds (distance) C4'-P energy: -14.663
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -17.619
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -9.076
Dist. restrs. and SS energy: 3.305 (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: 71
Temperature: 1.350000
Total energy: -147.698544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.698544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.776849 (E_RNA)
where:
Base-Base interactions energy: -95.970
where: short stacking energy: -34.431
Base-Backbone interact. energy: -0.043
local terms energy: -56.917038
where:
bonds (distance) C4'-P energy: -12.799
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -8.874
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -8.146
Dist. restrs. and SS energy: 5.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -240.900295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.900295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.961413 (E_RNA)
where:
Base-Base interactions energy: -160.249
where: short stacking energy: -70.777
Base-Backbone interact. energy: -0.091
local terms energy: -80.621201
where:
bonds (distance) C4'-P energy: -15.376
bonds (distance) P-C4' energy: -17.201
flat angles C4'-P-C4' energy: -14.334
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -21.970
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -216.286174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.286174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.760562 (E_RNA)
where:
Base-Base interactions energy: -141.350
where: short stacking energy: -55.745
Base-Backbone interact. energy: -0.874
local terms energy: -74.828262
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -16.213
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -191.665583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.665583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.938019 (E_RNA)
where:
Base-Base interactions energy: -130.572
where: short stacking energy: -48.218
Base-Backbone interact. energy: -0.634
local terms energy: -60.731499
where:
bonds (distance) C4'-P energy: -9.857
bonds (distance) P-C4' energy: -13.371
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -9.332
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: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -179.783083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.783083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.867227 (E_RNA)
where:
Base-Base interactions energy: -131.617
where: short stacking energy: -45.657
Base-Backbone interact. energy: -0.405
local terms energy: -51.506402
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -10.693
flat angles C4'-P-C4' energy: -14.075
flat angles P-C4'-P energy: -0.067
tors. eta vs tors. theta energy: -12.259
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -203.265395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.265395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.456637 (E_RNA)
where:
Base-Base interactions energy: -133.053
where: short stacking energy: -55.459
Base-Backbone interact. energy: -0.025
local terms energy: -70.378856
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -10.922
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -14.409
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: 4
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -166.515061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.907405 (E_RNA)
where:
Base-Base interactions energy: -108.588
where: short stacking energy: -43.527
Base-Backbone interact. energy: -0.983
local terms energy: -60.336522
where:
bonds (distance) C4'-P energy: -11.200
bonds (distance) P-C4' energy: -15.920
flat angles C4'-P-C4' energy: -13.618
flat angles P-C4'-P energy: -11.234
tors. eta vs tors. theta energy: -8.365
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -161.585676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.585676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.119476 (E_RNA)
where:
Base-Base interactions energy: -110.929
where: short stacking energy: -37.915
Base-Backbone interact. energy: -0.521
local terms energy: -51.969171
where:
bonds (distance) C4'-P energy: -8.791
bonds (distance) P-C4' energy: -15.339
flat angles C4'-P-C4' energy: -10.896
flat angles P-C4'-P energy: -3.662
tors. eta vs tors. theta energy: -13.281
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -153.525126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.525126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.311042 (E_RNA)
where:
Base-Base interactions energy: -99.998
where: short stacking energy: -48.565
Base-Backbone interact. energy: -0.190
local terms energy: -59.122903
where:
bonds (distance) C4'-P energy: -14.248
bonds (distance) P-C4' energy: -10.487
flat angles C4'-P-C4' energy: -12.135
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -9.437
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -240.974834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.974834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.990189 (E_RNA)
where:
Base-Base interactions energy: -167.240
where: short stacking energy: -75.693
Base-Backbone interact. energy: -0.110
local terms energy: -73.639586
where:
bonds (distance) C4'-P energy: -11.814
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -11.442
flat angles P-C4'-P energy: -10.701
tors. eta vs tors. theta energy: -20.345
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -226.018127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.018127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.152689 (E_RNA)
where:
Base-Base interactions energy: -144.831
where: short stacking energy: -58.640
Base-Backbone interact. energy: 0.013
local terms energy: -81.334521
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -18.095
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -16.261
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: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -208.021672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.848093 (E_RNA)
where:
Base-Base interactions energy: -136.670
where: short stacking energy: -58.493
Base-Backbone interact. energy: -0.718
local terms energy: -71.460314
where:
bonds (distance) C4'-P energy: -10.900
bonds (distance) P-C4' energy: -19.563
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -12.453
tors. eta vs tors. theta energy: -15.846
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -215.506308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.108551 (E_RNA)
where:
Base-Base interactions energy: -136.777
where: short stacking energy: -63.773
Base-Backbone interact. energy: -0.034
local terms energy: -79.297110
where:
bonds (distance) C4'-P energy: -19.589
bonds (distance) P-C4' energy: -17.221
flat angles C4'-P-C4' energy: -14.791
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -16.626
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: 5, replica: 1
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -152.261008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.261008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.026355 (E_RNA)
where:
Base-Base interactions energy: -104.180
where: short stacking energy: -38.021
Base-Backbone interact. energy: -0.548
local terms energy: -54.314788
where:
bonds (distance) C4'-P energy: -12.104
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -11.527
flat angles P-C4'-P energy: -7.124
tors. eta vs tors. theta energy: -6.129
Dist. restrs. and SS energy: 6.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -162.721471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.721471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.981258 (E_RNA)
where:
Base-Base interactions energy: -106.862
where: short stacking energy: -45.129
Base-Backbone interact. energy: 0.990
local terms energy: -60.109144
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -12.241
flat angles P-C4'-P energy: -8.424
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -157.347690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.347690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.820595 (E_RNA)
where:
Base-Base interactions energy: -94.655
where: short stacking energy: -36.359
Base-Backbone interact. energy: -0.758
local terms energy: -66.221219
where:
bonds (distance) C4'-P energy: -16.250
bonds (distance) P-C4' energy: -17.211
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -7.429
tors. eta vs tors. theta energy: -9.774
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -125.748811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.748811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.919565 (E_RNA)
where:
Base-Base interactions energy: -85.444
where: short stacking energy: -25.469
Base-Backbone interact. energy: -0.197
local terms energy: -46.278680
where:
bonds (distance) C4'-P energy: -10.692
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -10.839
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: -2.598
Dist. restrs. and SS energy: 6.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -245.311731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.311731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.433137 (E_RNA)
where:
Base-Base interactions energy: -167.223
where: short stacking energy: -73.473
Base-Backbone interact. energy: -0.134
local terms energy: -78.076339
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -12.496
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -20.058
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: 6
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -217.693371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.693371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.104041 (E_RNA)
where:
Base-Base interactions energy: -135.400
where: short stacking energy: -55.040
Base-Backbone interact. energy: -0.565
local terms energy: -82.139239
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -19.926
flat angles C4'-P-C4' energy: -13.979
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: -18.555
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: 3, replica: 5
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -207.842167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.842167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.715937 (E_RNA)
where:
Base-Base interactions energy: -135.361
where: short stacking energy: -54.220
Base-Backbone interact. energy: -0.124
local terms energy: -73.230669
where:
bonds (distance) C4'-P energy: -17.764
bonds (distance) P-C4' energy: -12.885
flat angles C4'-P-C4' energy: -16.249
flat angles P-C4'-P energy: -13.256
tors. eta vs tors. theta energy: -13.076
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -200.781616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.191509 (E_RNA)
where:
Base-Base interactions energy: -135.718
where: short stacking energy: -54.197
Base-Backbone interact. energy: -0.374
local terms energy: -65.557594
where:
bonds (distance) C4'-P energy: -17.759
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -13.942
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -9.948
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -157.171366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.171366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.760692 (E_RNA)
where:
Base-Base interactions energy: -100.157
where: short stacking energy: -34.792
Base-Backbone interact. energy: 0.528
local terms energy: -62.712644
where:
bonds (distance) C4'-P energy: -12.710
bonds (distance) P-C4' energy: -10.532
flat angles C4'-P-C4' energy: -16.718
flat angles P-C4'-P energy: -8.536
tors. eta vs tors. theta energy: -14.216
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -155.730917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.730917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.971844 (E_RNA)
where:
Base-Base interactions energy: -110.398
where: short stacking energy: -45.214
Base-Backbone interact. energy: -0.451
local terms energy: -51.123574
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -4.494
flat angles C4'-P-C4' energy: -16.682
flat angles P-C4'-P energy: -3.646
tors. eta vs tors. theta energy: -14.264
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -126.675696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.739618 (E_RNA)
where:
Base-Base interactions energy: -76.535
where: short stacking energy: -37.174
Base-Backbone interact. energy: -0.236
local terms energy: -54.968919
where:
bonds (distance) C4'-P energy: -9.044
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -8.668
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -8.763
Dist. restrs. and SS energy: 5.064 (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: 74
Temperature: 1.350000
Total energy: -149.075753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.075753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.229200 (E_RNA)
where:
Base-Base interactions energy: -97.912
where: short stacking energy: -32.996
Base-Backbone interact. energy: 1.581
local terms energy: -54.898267
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -4.141
flat angles P-C4'-P energy: -8.885
tors. eta vs tors. theta energy: -8.318
Dist. restrs. and SS energy: 2.153 (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: 2
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -237.732433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.843500 (E_RNA)
where:
Base-Base interactions energy: -157.263
where: short stacking energy: -67.542
Base-Backbone interact. energy: -0.136
local terms energy: -80.444581
where:
bonds (distance) C4'-P energy: -15.569
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -11.629
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -20.681
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -212.491039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.252197 (E_RNA)
where:
Base-Base interactions energy: -138.923
where: short stacking energy: -66.218
Base-Backbone interact. energy: -0.166
local terms energy: -75.163079
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -9.513
tors. eta vs tors. theta energy: -16.439
Dist. restrs. and SS energy: 1.761 (S_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: 75
Temperature: 1.028571
Total energy: -214.346233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.346233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.696584 (E_RNA)
where:
Base-Base interactions energy: -140.060
where: short stacking energy: -61.304
Base-Backbone interact. energy: 0.314
local terms energy: -74.949825
where:
bonds (distance) C4'-P energy: -14.166
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -14.870
flat angles P-C4'-P energy: -9.764
tors. eta vs tors. theta energy: -17.669
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -199.787651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.787651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.690180 (E_RNA)
where:
Base-Base interactions energy: -127.942
where: short stacking energy: -51.561
Base-Backbone interact. energy: -0.752
local terms energy: -71.995761
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -12.776
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -164.299722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.299722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.966978 (E_RNA)
where:
Base-Base interactions energy: -110.657
where: short stacking energy: -42.353
Base-Backbone interact. energy: -0.308
local terms energy: -58.001706
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -12.545
flat angles C4'-P-C4' energy: -14.259
flat angles P-C4'-P energy: -7.970
tors. eta vs tors. theta energy: -9.869
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -173.734892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.734892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.799320 (E_RNA)
where:
Base-Base interactions energy: -114.265
where: short stacking energy: -48.713
Base-Backbone interact. energy: -0.269
local terms energy: -64.265837
where:
bonds (distance) C4'-P energy: -12.672
bonds (distance) P-C4' energy: -14.608
flat angles C4'-P-C4' energy: -14.885
flat angles P-C4'-P energy: -5.508
tors. eta vs tors. theta energy: -16.593
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -128.537236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.537236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.225631 (E_RNA)
where:
Base-Base interactions energy: -82.933
where: short stacking energy: -22.195
Base-Backbone interact. energy: -0.222
local terms energy: -51.951499
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -8.739
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -7.022
Dist. restrs. and SS energy: 4.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -137.177145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.177145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.733732 (E_RNA)
where:
Base-Base interactions energy: -83.630
where: short stacking energy: -33.168
Base-Backbone interact. energy: -0.428
local terms energy: -58.273684
where:
bonds (distance) C4'-P energy: -11.054
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -13.196
flat angles P-C4'-P energy: -8.617
tors. eta vs tors. theta energy: -8.520
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -219.702440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.702440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.930678 (E_RNA)
where:
Base-Base interactions energy: -144.730
where: short stacking energy: -58.361
Base-Backbone interact. energy: -0.081
local terms energy: -75.301655
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -16.832
flat angles C4'-P-C4' energy: -19.467
flat angles P-C4'-P energy: -4.719
tors. eta vs tors. theta energy: -15.772
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -242.312512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.613525 (E_RNA)
where:
Base-Base interactions energy: -156.461
where: short stacking energy: -74.408
Base-Backbone interact. energy: -0.124
local terms energy: -86.314378
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -17.495
flat angles C4'-P-C4' energy: -17.418
flat angles P-C4'-P energy: -14.182
tors. eta vs tors. theta energy: -22.969
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -202.089600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.089600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.484437 (E_RNA)
where:
Base-Base interactions energy: -136.463
where: short stacking energy: -51.978
Base-Backbone interact. energy: -0.510
local terms energy: -65.511582
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -12.991
flat angles P-C4'-P energy: -8.320
tors. eta vs tors. theta energy: -11.740
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -190.293509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.533496 (E_RNA)
where:
Base-Base interactions energy: -134.848
where: short stacking energy: -49.589
Base-Backbone interact. energy: -0.936
local terms energy: -55.669630
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -13.123
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -7.012
tors. eta vs tors. theta energy: -10.479
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -183.049144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.049144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.879014 (E_RNA)
where:
Base-Base interactions energy: -117.137
where: short stacking energy: -48.926
Base-Backbone interact. energy: -0.361
local terms energy: -67.381652
where:
bonds (distance) C4'-P energy: -11.693
bonds (distance) P-C4' energy: -13.141
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -14.000
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -144.305621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.872100 (E_RNA)
where:
Base-Base interactions energy: -88.360
where: short stacking energy: -37.353
Base-Backbone interact. energy: 0.476
local terms energy: -60.397959
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -8.446
flat angles P-C4'-P energy: -8.462
tors. eta vs tors. theta energy: -5.410
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -114.914211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.285510 (E_RNA)
where:
Base-Base interactions energy: -67.946
where: short stacking energy: -23.146
Base-Backbone interact. energy: 0.723
local terms energy: -60.464805
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -16.353
flat angles C4'-P-C4' energy: -10.706
flat angles P-C4'-P energy: -8.887
tors. eta vs tors. theta energy: -7.585
Dist. restrs. and SS energy: 12.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -143.062590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.062590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.629986 (E_RNA)
where:
Base-Base interactions energy: -98.543
where: short stacking energy: -30.837
Base-Backbone interact. energy: -0.105
local terms energy: -51.403465
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -15.621
flat angles C4'-P-C4' energy: -10.327
flat angles P-C4'-P energy: -6.490
tors. eta vs tors. theta energy: -7.582
Dist. restrs. and SS energy: 6.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -223.589986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.589986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.252767 (E_RNA)
where:
Base-Base interactions energy: -151.161
where: short stacking energy: -68.471
Base-Backbone interact. energy: -0.036
local terms energy: -73.055211
where:
bonds (distance) C4'-P energy: -17.994
bonds (distance) P-C4' energy: -11.617
flat angles C4'-P-C4' energy: -15.230
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -15.002
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: 2, replica: 2
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -241.932854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.932854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.402945 (E_RNA)
where:
Base-Base interactions energy: -156.878
where: short stacking energy: -71.312
Base-Backbone interact. energy: -0.071
local terms energy: -85.453952
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -22.264
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -200.740102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.740102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.971032 (E_RNA)
where:
Base-Base interactions energy: -131.627
where: short stacking energy: -49.309
Base-Backbone interact. energy: 0.225
local terms energy: -69.568789
where:
bonds (distance) C4'-P energy: -13.485
bonds (distance) P-C4' energy: -15.152
flat angles C4'-P-C4' energy: -14.598
flat angles P-C4'-P energy: -10.782
tors. eta vs tors. theta energy: -15.552
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -171.381890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.381890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.511042 (E_RNA)
where:
Base-Base interactions energy: -106.897
where: short stacking energy: -36.366
Base-Backbone interact. energy: -0.528
local terms energy: -66.086282
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -12.670
flat angles C4'-P-C4' energy: -14.796
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -11.404
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -181.721904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.721904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.776977 (E_RNA)
where:
Base-Base interactions energy: -123.873
where: short stacking energy: -43.727
Base-Backbone interact. energy: -1.541
local terms energy: -56.665918
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -16.418
flat angles C4'-P-C4' energy: -5.964
flat angles P-C4'-P energy: -7.781
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -139.441168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.846863 (E_RNA)
where:
Base-Base interactions energy: -90.806
where: short stacking energy: -45.502
Base-Backbone interact. energy: -0.975
local terms energy: -57.065711
where:
bonds (distance) C4'-P energy: -13.903
bonds (distance) P-C4' energy: -14.768
flat angles C4'-P-C4' energy: -14.531
flat angles P-C4'-P energy: -5.302
tors. eta vs tors. theta energy: -8.562
Dist. restrs. and SS energy: 9.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -137.720506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.720506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.660716 (E_RNA)
where:
Base-Base interactions energy: -97.832
where: short stacking energy: -36.859
Base-Backbone interact. energy: 1.024
local terms energy: -55.801122
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -4.707
flat angles P-C4'-P energy: -9.843
tors. eta vs tors. theta energy: -5.816
Dist. restrs. and SS energy: 6.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.948 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -137.443545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.443545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.681706 (E_RNA)
where:
Base-Base interactions energy: -105.825
where: short stacking energy: -40.478
Base-Backbone interact. energy: 1.512
local terms energy: -38.478235
where:
bonds (distance) C4'-P energy: -10.650
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.682
tors. eta vs tors. theta energy: -7.777
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -243.077115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.077115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.457469 (E_RNA)
where:
Base-Base interactions energy: -165.520
where: short stacking energy: -79.527
Base-Backbone interact. energy: -0.034
local terms energy: -78.451275
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -9.387
tors. eta vs tors. theta energy: -22.690
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -218.382205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.596118 (E_RNA)
where:
Base-Base interactions energy: -144.397
where: short stacking energy: -56.433
Base-Backbone interact. energy: 0.018
local terms energy: -74.217147
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -13.887
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -12.221
tors. eta vs tors. theta energy: -16.176
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -211.118657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.118657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.244061 (E_RNA)
where:
Base-Base interactions energy: -144.841
where: short stacking energy: -56.935
Base-Backbone interact. energy: -0.519
local terms energy: -65.884232
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -15.277
flat angles P-C4'-P energy: -8.575
tors. eta vs tors. theta energy: -15.583
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -184.991672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.991672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.108001 (E_RNA)
where:
Base-Base interactions energy: -120.548
where: short stacking energy: -47.612
Base-Backbone interact. energy: -0.567
local terms energy: -65.993636
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -19.530
flat angles C4'-P-C4' energy: -8.915
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -11.115
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -188.485306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.485306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.585700 (E_RNA)
where:
Base-Base interactions energy: -128.790
where: short stacking energy: -50.603
Base-Backbone interact. energy: 0.379
local terms energy: -60.585879
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -13.484
flat angles C4'-P-C4' energy: -14.601
flat angles P-C4'-P energy: -6.560
tors. eta vs tors. theta energy: -10.156
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -125.651890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.651890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.395866 (E_RNA)
where:
Base-Base interactions energy: -80.263
where: short stacking energy: -22.796
Base-Backbone interact. energy: -0.825
local terms energy: -48.809238
where:
bonds (distance) C4'-P energy: -14.013
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -10.038
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: 1.345
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -154.603298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.603298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.914291 (E_RNA)
where:
Base-Base interactions energy: -95.672
where: short stacking energy: -38.558
Base-Backbone interact. energy: 1.002
local terms energy: -68.238098
where:
bonds (distance) C4'-P energy: -11.835
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -16.658
flat angles P-C4'-P energy: -11.095
tors. eta vs tors. theta energy: -10.408
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -143.663496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.663496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.773659 (E_RNA)
where:
Base-Base interactions energy: -98.133
where: short stacking energy: -40.897
Base-Backbone interact. energy: 0.082
local terms energy: -50.873774
where:
bonds (distance) C4'-P energy: -10.297
bonds (distance) P-C4' energy: -11.692
flat angles C4'-P-C4' energy: -11.583
flat angles P-C4'-P energy: -9.407
tors. eta vs tors. theta energy: -7.895
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -233.244126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.244126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.506993 (E_RNA)
where:
Base-Base interactions energy: -158.339
where: short stacking energy: -69.400
Base-Backbone interact. energy: -0.020
local terms energy: -76.448570
where:
bonds (distance) C4'-P energy: -15.594
bonds (distance) P-C4' energy: -16.066
flat angles C4'-P-C4' energy: -19.766
flat angles P-C4'-P energy: -4.936
tors. eta vs tors. theta energy: -20.087
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -218.626742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.626742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.939736 (E_RNA)
where:
Base-Base interactions energy: -143.399
where: short stacking energy: -63.412
Base-Backbone interact. energy: -0.122
local terms energy: -75.418674
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -11.373
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -17.930
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -193.428398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.428398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.744743 (E_RNA)
where:
Base-Base interactions energy: -118.942
where: short stacking energy: -46.844
Base-Backbone interact. energy: -0.645
local terms energy: -75.161342
where:
bonds (distance) C4'-P energy: -15.483
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -12.874
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -15.326
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -183.183072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.183072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.761189 (E_RNA)
where:
Base-Base interactions energy: -117.792
where: short stacking energy: -39.686
Base-Backbone interact. energy: -0.706
local terms energy: -65.276568
where:
bonds (distance) C4'-P energy: -11.340
bonds (distance) P-C4' energy: -15.117
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -11.821
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -195.666298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.666298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.395287 (E_RNA)
where:
Base-Base interactions energy: -132.828
where: short stacking energy: -54.239
Base-Backbone interact. energy: -0.822
local terms energy: -63.744611
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -11.127
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -17.878
Dist. restrs. and SS energy: 1.729 (S_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: -161.020759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.198149 (E_RNA)
where:
Base-Base interactions energy: -111.483
where: short stacking energy: -36.168
Base-Backbone interact. energy: -0.427
local terms energy: -54.044938
where:
bonds (distance) C4'-P energy: -15.847
bonds (distance) P-C4' energy: -19.194
flat angles C4'-P-C4' energy: -8.329
flat angles P-C4'-P energy: -3.542
tors. eta vs tors. theta energy: -7.133
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -123.741381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.741381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.893172 (E_RNA)
where:
Base-Base interactions energy: -71.575
where: short stacking energy: -30.154
Base-Backbone interact. energy: 0.677
local terms energy: -57.995139
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -20.038
flat angles C4'-P-C4' energy: -10.362
flat angles P-C4'-P energy: -11.184
tors. eta vs tors. theta energy: -1.633
Dist. restrs. and SS energy: 5.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -130.571746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.571746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.208800 (E_RNA)
where:
Base-Base interactions energy: -78.713
where: short stacking energy: -36.364
Base-Backbone interact. energy: -0.137
local terms energy: -57.401825
where:
bonds (distance) C4'-P energy: -8.242
bonds (distance) P-C4' energy: -16.811
flat angles C4'-P-C4' energy: -16.049
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -234.909696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.909696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.495304 (E_RNA)
where:
Base-Base interactions energy: -159.490
where: short stacking energy: -73.051
Base-Backbone interact. energy: -0.087
local terms energy: -77.952234
where:
bonds (distance) C4'-P energy: -16.182
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -14.454
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -19.872
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -202.894409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.894409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.756042 (E_RNA)
where:
Base-Base interactions energy: -128.849
where: short stacking energy: -52.218
Base-Backbone interact. energy: -0.112
local terms energy: -78.550010
where:
bonds (distance) C4'-P energy: -16.075
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -17.930
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -12.335
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -202.291791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.291791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.901606 (E_RNA)
where:
Base-Base interactions energy: -137.628
where: short stacking energy: -55.231
Base-Backbone interact. energy: -0.099
local terms energy: -65.175126
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -14.862
flat angles C4'-P-C4' energy: -10.879
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -15.913
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: 4, replica: 7
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -192.156356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.950931 (E_RNA)
where:
Base-Base interactions energy: -126.966
where: short stacking energy: -37.647
Base-Backbone interact. energy: 0.272
local terms energy: -66.256676
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -15.530
flat angles P-C4'-P energy: -8.204
tors. eta vs tors. theta energy: -10.780
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -191.344560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.344560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.302557 (E_RNA)
where:
Base-Base interactions energy: -128.418
where: short stacking energy: -49.443
Base-Backbone interact. energy: 1.101
local terms energy: -66.984669
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -18.562
flat angles C4'-P-C4' energy: -12.170
flat angles P-C4'-P energy: -7.091
tors. eta vs tors. theta energy: -14.855
Dist. restrs. and SS energy: 2.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -164.495308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.495308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.388536 (E_RNA)
where:
Base-Base interactions energy: -105.445
where: short stacking energy: -44.661
Base-Backbone interact. energy: -0.234
local terms energy: -64.766486
where:
bonds (distance) C4'-P energy: -12.260
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -16.004
flat angles P-C4'-P energy: -9.996
tors. eta vs tors. theta energy: -9.664
Dist. restrs. and SS energy: 4.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -156.040919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.040919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.066795 (E_RNA)
where:
Base-Base interactions energy: -98.524
where: short stacking energy: -48.915
Base-Backbone interact. energy: -0.250
local terms energy: -62.828904
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -9.834
flat angles C4'-P-C4' energy: -7.648
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -15.355
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -129.291230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.291230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.284181 (E_RNA)
where:
Base-Base interactions energy: -78.298
where: short stacking energy: -31.316
Base-Backbone interact. energy: -0.177
local terms energy: -57.809439
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -14.448
flat angles C4'-P-C4' energy: -15.141
flat angles P-C4'-P energy: -4.849
tors. eta vs tors. theta energy: -5.137
Dist. restrs. and SS energy: 6.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -227.153749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.153749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.237427 (E_RNA)
where:
Base-Base interactions energy: -146.448
where: short stacking energy: -62.758
Base-Backbone interact. energy: -0.050
local terms energy: -82.036443
where:
bonds (distance) C4'-P energy: -16.321
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -15.564
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -208.701387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.701387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.710216 (E_RNA)
where:
Base-Base interactions energy: -140.792
where: short stacking energy: -53.095
Base-Backbone interact. energy: -0.164
local terms energy: -70.661346
where:
bonds (distance) C4'-P energy: -13.004
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -14.328
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -201.014965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.014965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.243000 (E_RNA)
where:
Base-Base interactions energy: -138.752
where: short stacking energy: -51.135
Base-Backbone interact. energy: -0.260
local terms energy: -62.990858
where:
bonds (distance) C4'-P energy: -17.894
bonds (distance) P-C4' energy: -5.362
flat angles C4'-P-C4' energy: -15.149
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -15.649
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -198.784340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.784340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.606636 (E_RNA)
where:
Base-Base interactions energy: -137.510
where: short stacking energy: -54.917
Base-Backbone interact. energy: -0.095
local terms energy: -64.001380
where:
bonds (distance) C4'-P energy: -11.102
bonds (distance) P-C4' energy: -10.507
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -15.626
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -186.787438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.787438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.038959 (E_RNA)
where:
Base-Base interactions energy: -123.709
where: short stacking energy: -45.865
Base-Backbone interact. energy: 2.630
local terms energy: -67.959912
where:
bonds (distance) C4'-P energy: -12.969
bonds (distance) P-C4' energy: -13.843
flat angles C4'-P-C4' energy: -14.506
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -14.461
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -166.877467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.877467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.510249 (E_RNA)
where:
Base-Base interactions energy: -107.404
where: short stacking energy: -38.471
Base-Backbone interact. energy: -0.236
local terms energy: -62.406670
where:
bonds (distance) C4'-P energy: -11.445
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -13.143
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -9.149
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -142.854526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.854526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.783398 (E_RNA)
where:
Base-Base interactions energy: -92.110
where: short stacking energy: -36.188
Base-Backbone interact. energy: 0.167
local terms energy: -61.133544
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -9.748
flat angles C4'-P-C4' energy: -17.474
flat angles P-C4'-P energy: -7.630
tors. eta vs tors. theta energy: -10.816
Dist. restrs. and SS energy: 9.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -123.147156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.147156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.740342 (E_RNA)
where:
Base-Base interactions energy: -72.138
where: short stacking energy: -29.506
Base-Backbone interact. energy: -0.231
local terms energy: -59.371584
where:
bonds (distance) C4'-P energy: -14.484
bonds (distance) P-C4' energy: -12.541
flat angles C4'-P-C4' energy: -17.399
flat angles P-C4'-P energy: -8.806
tors. eta vs tors. theta energy: -6.142
Dist. restrs. and SS energy: 8.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -235.789867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.789867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.150633 (E_RNA)
where:
Base-Base interactions energy: -157.189
where: short stacking energy: -70.353
Base-Backbone interact. energy: -0.018
local terms energy: -81.129585
where:
bonds (distance) C4'-P energy: -12.815
bonds (distance) P-C4' energy: -21.568
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -11.390
tors. eta vs tors. theta energy: -17.854
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -220.492720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.492720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.578361 (E_RNA)
where:
Base-Base interactions energy: -147.538
where: short stacking energy: -61.951
Base-Backbone interact. energy: -0.139
local terms energy: -73.083069
where:
bonds (distance) C4'-P energy: -11.274
bonds (distance) P-C4' energy: -18.273
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -14.254
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -209.168962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.273689 (E_RNA)
where:
Base-Base interactions energy: -139.434
where: short stacking energy: -55.077
Base-Backbone interact. energy: -0.296
local terms energy: -70.173194
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -17.013
flat angles C4'-P-C4' energy: -13.809
flat angles P-C4'-P energy: -9.445
tors. eta vs tors. theta energy: -13.705
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -195.907822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.907822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.214441 (E_RNA)
where:
Base-Base interactions energy: -126.889
where: short stacking energy: -46.989
Base-Backbone interact. energy: -0.081
local terms energy: -72.244553
where:
bonds (distance) C4'-P energy: -13.779
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -6.489
tors. eta vs tors. theta energy: -16.911
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -151.982181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.246627 (E_RNA)
where:
Base-Base interactions energy: -92.182
where: short stacking energy: -36.719
Base-Backbone interact. energy: -0.167
local terms energy: -63.043638
where:
bonds (distance) C4'-P energy: -14.702
bonds (distance) P-C4' energy: -15.104
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -8.503
tors. eta vs tors. theta energy: -9.924
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -171.354746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.354746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.836895 (E_RNA)
where:
Base-Base interactions energy: -118.197
where: short stacking energy: -40.973
Base-Backbone interact. energy: -0.589
local terms energy: -53.051748
where:
bonds (distance) C4'-P energy: -11.001
bonds (distance) P-C4' energy: -10.750
flat angles C4'-P-C4' energy: -12.031
flat angles P-C4'-P energy: -7.849
tors. eta vs tors. theta energy: -11.421
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -147.619541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.619541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.520874 (E_RNA)
where:
Base-Base interactions energy: -104.652
where: short stacking energy: -40.781
Base-Backbone interact. energy: -0.066
local terms energy: -46.802634
where:
bonds (distance) C4'-P energy: -6.319
bonds (distance) P-C4' energy: -13.683
flat angles C4'-P-C4' energy: -8.618
flat angles P-C4'-P energy: -9.239
tors. eta vs tors. theta energy: -8.944
Dist. restrs. and SS energy: 3.901 (S_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: 82
Temperature: 1.350000
Total energy: -126.953143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.953143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.266963 (E_RNA)
where:
Base-Base interactions energy: -86.548
where: short stacking energy: -25.552
Base-Backbone interact. energy: -0.349
local terms energy: -45.247182
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -12.814
flat angles C4'-P-C4' energy: -6.844
flat angles P-C4'-P energy: -7.878
tors. eta vs tors. theta energy: -3.538
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -232.815813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.815813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.221249 (E_RNA)
where:
Base-Base interactions energy: -151.862
where: short stacking energy: -69.125
Base-Backbone interact. energy: -0.217
local terms energy: -82.313833
where:
bonds (distance) C4'-P energy: -13.620
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -9.842
tors. eta vs tors. theta energy: -20.708
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -209.481199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.481199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.506440 (E_RNA)
where:
Base-Base interactions energy: -135.292
where: short stacking energy: -51.132
Base-Backbone interact. energy: -0.513
local terms energy: -73.701191
where:
bonds (distance) C4'-P energy: -11.742
bonds (distance) P-C4' energy: -21.283
flat angles C4'-P-C4' energy: -14.566
flat angles P-C4'-P energy: -13.889
tors. eta vs tors. theta energy: -12.222
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: 83
Temperature: 1.028571
Total energy: -197.936521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.936521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.055279 (E_RNA)
where:
Base-Base interactions energy: -129.667
where: short stacking energy: -52.292
Base-Backbone interact. energy: -0.194
local terms energy: -68.578218
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -16.815
flat angles P-C4'-P energy: -4.013
tors. eta vs tors. theta energy: -10.397
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -179.871981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.871981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.371360 (E_RNA)
where:
Base-Base interactions energy: -116.571
where: short stacking energy: -48.219
Base-Backbone interact. energy: 0.204
local terms energy: -66.004915
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -16.245
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -11.999
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -181.093306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.093306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.987625 (E_RNA)
where:
Base-Base interactions energy: -117.596
where: short stacking energy: -48.441
Base-Backbone interact. energy: -0.128
local terms energy: -65.263554
where:
bonds (distance) C4'-P energy: -12.223
bonds (distance) P-C4' energy: -16.089
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -8.420
tors. eta vs tors. theta energy: -13.138
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -174.521103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.521103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.488588 (E_RNA)
where:
Base-Base interactions energy: -122.851
where: short stacking energy: -43.359
Base-Backbone interact. energy: 4.087
local terms energy: -57.724976
where:
bonds (distance) C4'-P energy: -11.407
bonds (distance) P-C4' energy: -8.511
flat angles C4'-P-C4' energy: -15.728
flat angles P-C4'-P energy: -8.826
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -173.239167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.239167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.845387 (E_RNA)
where:
Base-Base interactions energy: -119.691
where: short stacking energy: -37.401
Base-Backbone interact. energy: -1.193
local terms energy: -53.662582
where:
bonds (distance) C4'-P energy: -13.574
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -9.619
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -11.900
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -114.113930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.113930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.135212 (E_RNA)
where:
Base-Base interactions energy: -72.503
where: short stacking energy: -28.077
Base-Backbone interact. energy: 0.125
local terms energy: -52.593017
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -10.568
flat angles C4'-P-C4' energy: -8.978
flat angles P-C4'-P energy: -6.732
tors. eta vs tors. theta energy: -10.205
Dist. restrs. and SS energy: 9.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -241.735748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.735748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.884698 (E_RNA)
where:
Base-Base interactions energy: -155.690
where: short stacking energy: -71.581
Base-Backbone interact. energy: -0.077
local terms energy: -86.490149
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -12.317
tors. eta vs tors. theta energy: -20.084
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -213.202540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.202540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.357188 (E_RNA)
where:
Base-Base interactions energy: -144.828
where: short stacking energy: -60.245
Base-Backbone interact. energy: 0.479
local terms energy: -69.008311
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -12.171
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -11.799
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -209.941471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.941471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.029990 (E_RNA)
where:
Base-Base interactions energy: -137.394
where: short stacking energy: -53.460
Base-Backbone interact. energy: -0.065
local terms energy: -73.768868
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -16.529
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -12.794
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -181.805929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.805929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.980354 (E_RNA)
where:
Base-Base interactions energy: -118.507
where: short stacking energy: -45.666
Base-Backbone interact. energy: 0.535
local terms energy: -69.239215
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -18.774
flat angles P-C4'-P energy: -5.756
tors. eta vs tors. theta energy: -11.033
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -180.056013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.658533 (E_RNA)
where:
Base-Base interactions energy: -118.305
where: short stacking energy: -45.889
Base-Backbone interact. energy: 0.769
local terms energy: -65.122483
where:
bonds (distance) C4'-P energy: -10.340
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -9.069
tors. eta vs tors. theta energy: -11.948
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -152.225324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.225324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.618021 (E_RNA)
where:
Base-Base interactions energy: -91.753
where: short stacking energy: -40.429
Base-Backbone interact. energy: 2.513
local terms energy: -66.377604
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -11.024
tors. eta vs tors. theta energy: -10.280
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -164.546516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.998889 (E_RNA)
where:
Base-Base interactions energy: -105.352
where: short stacking energy: -52.013
Base-Backbone interact. energy: -0.581
local terms energy: -66.784977
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -6.975
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -12.249
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -113.673230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.673230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.225927 (E_RNA)
where:
Base-Base interactions energy: -69.905
where: short stacking energy: -28.364
Base-Backbone interact. energy: -2.297
local terms energy: -52.468048
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -12.597
flat angles C4'-P-C4' energy: -14.335
flat angles P-C4'-P energy: -5.406
tors. eta vs tors. theta energy: -0.474
Dist. restrs. and SS energy: 10.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -237.240581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.240581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.272022 (E_RNA)
where:
Base-Base interactions energy: -158.035
where: short stacking energy: -68.662
Base-Backbone interact. energy: -0.059
local terms energy: -80.818192
where:
bonds (distance) C4'-P energy: -18.263
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -12.484
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -18.812
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -204.361183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.361183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.507525 (E_RNA)
where:
Base-Base interactions energy: -130.964
where: short stacking energy: -45.135
Base-Backbone interact. energy: -0.218
local terms energy: -74.123037
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -16.145
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -5.730
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -189.359887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.359887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.248152 (E_RNA)
where:
Base-Base interactions energy: -123.530
where: short stacking energy: -45.150
Base-Backbone interact. energy: -0.738
local terms energy: -67.980539
where:
bonds (distance) C4'-P energy: -15.108
bonds (distance) P-C4' energy: -13.303
flat angles C4'-P-C4' energy: -13.942
flat angles P-C4'-P energy: -8.439
tors. eta vs tors. theta energy: -17.188
Dist. restrs. and SS energy: 2.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -169.600061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.600061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.767513 (E_RNA)
where:
Base-Base interactions energy: -108.637
where: short stacking energy: -38.786
Base-Backbone interact. energy: -0.324
local terms energy: -61.993007
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -13.730
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -9.254
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -181.041416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.041416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.740991 (E_RNA)
where:
Base-Base interactions energy: -126.112
where: short stacking energy: -42.664
Base-Backbone interact. energy: -0.163
local terms energy: -60.258104
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -9.229
flat angles P-C4'-P energy: -9.448
tors. eta vs tors. theta energy: -7.221
Dist. restrs. and SS energy: 4.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -174.594206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.594206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.439885 (E_RNA)
where:
Base-Base interactions energy: -116.137
where: short stacking energy: -45.427
Base-Backbone interact. energy: -0.096
local terms energy: -60.206785
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -14.704
flat angles P-C4'-P energy: -6.128
tors. eta vs tors. theta energy: -8.636
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -134.193918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.278834 (E_RNA)
where:
Base-Base interactions energy: -93.894
where: short stacking energy: -34.123
Base-Backbone interact. energy: -0.434
local terms energy: -45.950521
where:
bonds (distance) C4'-P energy: -12.849
bonds (distance) P-C4' energy: -11.428
flat angles C4'-P-C4' energy: -12.643
flat angles P-C4'-P energy: -1.389
tors. eta vs tors. theta energy: -7.642
Dist. restrs. and SS energy: 6.085 (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: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -136.109271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.109271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.026263 (E_RNA)
where:
Base-Base interactions energy: -80.126
where: short stacking energy: -33.927
Base-Backbone interact. energy: -0.641
local terms energy: -58.258986
where:
bonds (distance) C4'-P energy: -12.912
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -10.167
flat angles P-C4'-P energy: -4.825
tors. eta vs tors. theta energy: -10.583
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -239.678769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.678769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.843634 (E_RNA)
where:
Base-Base interactions energy: -156.261
where: short stacking energy: -71.999
Base-Backbone interact. energy: -0.226
local terms energy: -86.197706
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -12.566
tors. eta vs tors. theta energy: -19.952
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -214.995219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.995219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.455536 (E_RNA)
where:
Base-Base interactions energy: -142.819
where: short stacking energy: -54.752
Base-Backbone interact. energy: -0.087
local terms energy: -72.834270
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -12.296
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -10.329
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -199.352529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.352529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.053866 (E_RNA)
where:
Base-Base interactions energy: -135.833
where: short stacking energy: -56.625
Base-Backbone interact. energy: -0.565
local terms energy: -64.656271
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -11.843
flat angles C4'-P-C4' energy: -11.717
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -11.333
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -162.582448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.582448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.079481 (E_RNA)
where:
Base-Base interactions energy: -110.142
where: short stacking energy: -38.272
Base-Backbone interact. energy: -0.652
local terms energy: -55.497450
where:
bonds (distance) C4'-P energy: -11.423
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -11.865
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -7.164
Dist. restrs. and SS energy: 3.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -177.716473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.716473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.609382 (E_RNA)
where:
Base-Base interactions energy: -118.387
where: short stacking energy: -41.526
Base-Backbone interact. energy: -0.278
local terms energy: -59.944202
where:
bonds (distance) C4'-P energy: -11.991
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -15.136
flat angles P-C4'-P energy: -8.151
tors. eta vs tors. theta energy: -9.361
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -170.214351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.214351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.929033 (E_RNA)
where:
Base-Base interactions energy: -120.972
where: short stacking energy: -44.940
Base-Backbone interact. energy: -0.197
local terms energy: -53.760468
where:
bonds (distance) C4'-P energy: -12.924
bonds (distance) P-C4' energy: -14.834
flat angles C4'-P-C4' energy: -11.083
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -9.461
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -162.489917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.489917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.987144 (E_RNA)
where:
Base-Base interactions energy: -108.266
where: short stacking energy: -42.639
Base-Backbone interact. energy: -0.403
local terms energy: -58.325383
where:
bonds (distance) C4'-P energy: -4.366
bonds (distance) P-C4' energy: -14.268
flat angles C4'-P-C4' energy: -14.163
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -12.262
Dist. restrs. and SS energy: 4.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -143.651687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.651687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.412080 (E_RNA)
where:
Base-Base interactions energy: -95.404
where: short stacking energy: -37.598
Base-Backbone interact. energy: -0.556
local terms energy: -53.451850
where:
bonds (distance) C4'-P energy: -15.352
bonds (distance) P-C4' energy: -12.595
flat angles C4'-P-C4' energy: -10.111
flat angles P-C4'-P energy: -7.997
tors. eta vs tors. theta energy: -7.398
Dist. restrs. and SS energy: 5.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -236.350875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.350875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.464490 (E_RNA)
where:
Base-Base interactions energy: -153.464
where: short stacking energy: -70.398
Base-Backbone interact. energy: -0.168
local terms energy: -84.088504
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -14.307
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -19.259
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -212.917826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.917826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.465516 (E_RNA)
where:
Base-Base interactions energy: -134.444
where: short stacking energy: -57.284
Base-Backbone interact. energy: -0.226
local terms energy: -78.795544
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -18.648
flat angles P-C4'-P energy: -9.408
tors. eta vs tors. theta energy: -17.064
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -208.186981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.186981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.199755 (E_RNA)
where:
Base-Base interactions energy: -134.892
where: short stacking energy: -53.370
Base-Backbone interact. energy: -0.282
local terms energy: -73.450848
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -13.136
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -14.027
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -191.918636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.918636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.678372 (E_RNA)
where:
Base-Base interactions energy: -124.841
where: short stacking energy: -43.795
Base-Backbone interact. energy: 0.239
local terms energy: -68.210558
where:
bonds (distance) C4'-P energy: -13.599
bonds (distance) P-C4' energy: -15.124
flat angles C4'-P-C4' energy: -17.789
flat angles P-C4'-P energy: -5.899
tors. eta vs tors. theta energy: -15.799
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -155.257915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.257915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.596754 (E_RNA)
where:
Base-Base interactions energy: -90.474
where: short stacking energy: -34.430
Base-Backbone interact. energy: -1.036
local terms energy: -67.086663
where:
bonds (distance) C4'-P energy: -16.203
bonds (distance) P-C4' energy: -15.062
flat angles C4'-P-C4' energy: -16.366
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -10.112
Dist. restrs. and SS energy: 3.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -169.027305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.027305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.824907 (E_RNA)
where:
Base-Base interactions energy: -113.457
where: short stacking energy: -46.472
Base-Backbone interact. energy: -0.066
local terms energy: -60.026439
where:
bonds (distance) C4'-P energy: -10.568
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -5.164
tors. eta vs tors. theta energy: -11.383
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -156.564754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.564754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.283204 (E_RNA)
where:
Base-Base interactions energy: -102.743
where: short stacking energy: -32.301
Base-Backbone interact. energy: 0.014
local terms energy: -64.554594
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -14.521
flat angles C4'-P-C4' energy: -12.692
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -7.419
Dist. restrs. and SS energy: 10.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -133.362379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.362379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.470816 (E_RNA)
where:
Base-Base interactions energy: -86.710
where: short stacking energy: -30.147
Base-Backbone interact. energy: -0.626
local terms energy: -50.127044
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -10.488
flat angles C4'-P-C4' energy: -11.791
flat angles P-C4'-P energy: -8.298
tors. eta vs tors. theta energy: -4.652
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -231.771580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.771580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.975797 (E_RNA)
where:
Base-Base interactions energy: -148.556
where: short stacking energy: -62.742
Base-Backbone interact. energy: -0.089
local terms energy: -83.650361
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -19.699
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -21.720
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -200.560595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.560595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.820169 (E_RNA)
where:
Base-Base interactions energy: -138.742
where: short stacking energy: -57.795
Base-Backbone interact. energy: -0.498
local terms energy: -61.580356
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -13.382
flat angles C4'-P-C4' energy: -10.067
flat angles P-C4'-P energy: -4.401
tors. eta vs tors. theta energy: -17.017
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -212.394179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.394179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.647504 (E_RNA)
where:
Base-Base interactions energy: -135.848
where: short stacking energy: -53.388
Base-Backbone interact. energy: -0.488
local terms energy: -76.311542
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -21.141
flat angles P-C4'-P energy: -6.237
tors. eta vs tors. theta energy: -13.990
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -211.610025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.610025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.656187 (E_RNA)
where:
Base-Base interactions energy: -138.862
where: short stacking energy: -53.164
Base-Backbone interact. energy: -0.367
local terms energy: -73.388088
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -13.672
flat angles C4'-P-C4' energy: -14.256
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -14.406
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -181.688008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.688008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.425048 (E_RNA)
where:
Base-Base interactions energy: -120.221
where: short stacking energy: -51.075
Base-Backbone interact. energy: -0.276
local terms energy: -64.087911
where:
bonds (distance) C4'-P energy: -16.077
bonds (distance) P-C4' energy: -18.522
flat angles C4'-P-C4' energy: -11.439
flat angles P-C4'-P energy: -5.613
tors. eta vs tors. theta energy: -12.436
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -160.341722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.341722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.613721 (E_RNA)
where:
Base-Base interactions energy: -109.393
where: short stacking energy: -37.510
Base-Backbone interact. energy: -0.573
local terms energy: -51.647683
where:
bonds (distance) C4'-P energy: -11.602
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -10.154
flat angles P-C4'-P energy: -7.329
tors. eta vs tors. theta energy: -5.005
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -178.399932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.399932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.787907 (E_RNA)
where:
Base-Base interactions energy: -130.961
where: short stacking energy: -46.218
Base-Backbone interact. energy: -0.756
local terms energy: -51.070811
where:
bonds (distance) C4'-P energy: -11.986
bonds (distance) P-C4' energy: -8.943
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -9.741
tors. eta vs tors. theta energy: -7.688
Dist. restrs. and SS energy: 4.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -139.319235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.319235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.635985 (E_RNA)
where:
Base-Base interactions energy: -104.338
where: short stacking energy: -42.936
Base-Backbone interact. energy: -0.400
local terms energy: -49.097967
where:
bonds (distance) C4'-P energy: -8.402
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -8.655
flat angles P-C4'-P energy: -7.084
tors. eta vs tors. theta energy: -8.995
Dist. restrs. and SS energy: 9.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -227.273589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.410973 (E_RNA)
where:
Base-Base interactions energy: -158.252
where: short stacking energy: -66.441
Base-Backbone interact. energy: 1.724
local terms energy: -70.965016
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -16.711
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -8.146
tors. eta vs tors. theta energy: -13.557
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -199.759210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.759210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.002823 (E_RNA)
where:
Base-Base interactions energy: -128.518
where: short stacking energy: -57.976
Base-Backbone interact. energy: -0.301
local terms energy: -71.183308
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -14.423
flat angles C4'-P-C4' energy: -14.036
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: -17.083
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -201.506122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.506122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.200707 (E_RNA)
where:
Base-Base interactions energy: -127.119
where: short stacking energy: -53.795
Base-Backbone interact. energy: -0.745
local terms energy: -74.336693
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -11.178
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -12.953
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -196.140496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.140496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.958271 (E_RNA)
where:
Base-Base interactions energy: -123.311
where: short stacking energy: -46.743
Base-Backbone interact. energy: -0.125
local terms energy: -73.682409
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -20.493
flat angles C4'-P-C4' energy: -11.412
flat angles P-C4'-P energy: -9.092
tors. eta vs tors. theta energy: -13.600
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -163.979144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.979144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.568281 (E_RNA)
where:
Base-Base interactions energy: -109.790
where: short stacking energy: -32.084
Base-Backbone interact. energy: -0.361
local terms energy: -56.750589
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -10.851
flat angles C4'-P-C4' energy: -13.935
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -7.153
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -191.416145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.416145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.937470 (E_RNA)
where:
Base-Base interactions energy: -128.749
where: short stacking energy: -52.979
Base-Backbone interact. energy: -0.023
local terms energy: -65.165958
where:
bonds (distance) C4'-P energy: -11.257
bonds (distance) P-C4' energy: -13.117
flat angles C4'-P-C4' energy: -16.789
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -12.081
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -145.628883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.628883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.395452 (E_RNA)
where:
Base-Base interactions energy: -94.610
where: short stacking energy: -38.856
Base-Backbone interact. energy: -0.651
local terms energy: -55.135134
where:
bonds (distance) C4'-P energy: -14.268
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -14.391
flat angles P-C4'-P energy: -8.087
tors. eta vs tors. theta energy: -3.918
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -142.989068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.989068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.112324 (E_RNA)
where:
Base-Base interactions energy: -94.752
where: short stacking energy: -35.055
Base-Backbone interact. energy: -0.465
local terms energy: -57.043877
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -9.733
flat angles P-C4'-P energy: -8.356
tors. eta vs tors. theta energy: -6.374
Dist. restrs. and SS energy: 9.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -230.285118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.632708 (E_RNA)
where:
Base-Base interactions energy: -154.928
where: short stacking energy: -69.402
Base-Backbone interact. energy: 2.004
local terms energy: -78.336454
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -18.575
flat angles C4'-P-C4' energy: -15.332
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -16.364
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -199.534777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.534777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.642066 (E_RNA)
where:
Base-Base interactions energy: -126.003
where: short stacking energy: -51.180
Base-Backbone interact. energy: 0.472
local terms energy: -76.110475
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -13.524
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -15.360
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -213.978900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.978900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.194625 (E_RNA)
where:
Base-Base interactions energy: -135.122
where: short stacking energy: -54.816
Base-Backbone interact. energy: -0.116
local terms energy: -79.241580
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -17.263
flat angles P-C4'-P energy: -9.749
tors. eta vs tors. theta energy: -18.045
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -193.606629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.606629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.012412 (E_RNA)
where:
Base-Base interactions energy: -120.534
where: short stacking energy: -42.298
Base-Backbone interact. energy: 0.015
local terms energy: -73.493302
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -9.579
tors. eta vs tors. theta energy: -13.784
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -180.609740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.609740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.590530 (E_RNA)
where:
Base-Base interactions energy: -115.279
where: short stacking energy: -39.631
Base-Backbone interact. energy: -0.030
local terms energy: -67.281210
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -15.091
flat angles P-C4'-P energy: -7.167
tors. eta vs tors. theta energy: -10.951
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -167.919296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.919296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.366130 (E_RNA)
where:
Base-Base interactions energy: -110.042
where: short stacking energy: -26.808
Base-Backbone interact. energy: 0.550
local terms energy: -61.800680
where:
bonds (distance) C4'-P energy: -12.274
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -16.127
flat angles P-C4'-P energy: -8.525
tors. eta vs tors. theta energy: -7.757
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -159.114217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.114217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.045811 (E_RNA)
where:
Base-Base interactions energy: -105.143
where: short stacking energy: -40.200
Base-Backbone interact. energy: -0.563
local terms energy: -57.424705
where:
bonds (distance) C4'-P energy: -11.957
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -5.784
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -120.825022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.825022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.971724 (E_RNA)
where:
Base-Base interactions energy: -77.300
where: short stacking energy: -21.494
Base-Backbone interact. energy: -1.429
local terms energy: -46.243293
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -3.380
flat angles C4'-P-C4' energy: -13.708
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -1.903
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -233.110853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.409901 (E_RNA)
where:
Base-Base interactions energy: -146.006
where: short stacking energy: -58.064
Base-Backbone interact. energy: -0.269
local terms energy: -87.523464
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -18.043
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -208.314139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.314139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.534128 (E_RNA)
where:
Base-Base interactions energy: -133.141
where: short stacking energy: -52.950
Base-Backbone interact. energy: -0.221
local terms energy: -75.172506
where:
bonds (distance) C4'-P energy: -17.582
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -13.823
flat angles P-C4'-P energy: -15.269
tors. eta vs tors. theta energy: -7.654
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -205.363601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.639818 (E_RNA)
where:
Base-Base interactions energy: -128.985
where: short stacking energy: -51.245
Base-Backbone interact. energy: -0.637
local terms energy: -76.017735
where:
bonds (distance) C4'-P energy: -18.392
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -14.510
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -189.105192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.105192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.014472 (E_RNA)
where:
Base-Base interactions energy: -122.480
where: short stacking energy: -41.416
Base-Backbone interact. energy: -0.171
local terms energy: -68.363591
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -12.617
flat angles C4'-P-C4' energy: -17.557
flat angles P-C4'-P energy: -10.789
tors. eta vs tors. theta energy: -11.479
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -183.078704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.695096 (E_RNA)
where:
Base-Base interactions energy: -114.968
where: short stacking energy: -47.944
Base-Backbone interact. energy: -0.636
local terms energy: -68.091507
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -12.401
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -13.321
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -144.312782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.312782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.043074 (E_RNA)
where:
Base-Base interactions energy: -89.224
where: short stacking energy: -40.197
Base-Backbone interact. energy: -0.570
local terms energy: -58.248506
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -10.211
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -9.793
Dist. restrs. and SS energy: 3.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -165.106017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.106017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.467492 (E_RNA)
where:
Base-Base interactions energy: -107.889
where: short stacking energy: -34.289
Base-Backbone interact. energy: 2.030
local terms energy: -62.607844
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -18.747
flat angles C4'-P-C4' energy: -14.750
flat angles P-C4'-P energy: -7.504
tors. eta vs tors. theta energy: -4.990
Dist. restrs. and SS energy: 3.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -106.620028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.345761 (E_RNA)
where:
Base-Base interactions energy: -72.801
where: short stacking energy: -15.631
Base-Backbone interact. energy: -1.070
local terms energy: -38.474166
where:
bonds (distance) C4'-P energy: -15.251
bonds (distance) P-C4' energy: -13.343
flat angles C4'-P-C4' energy: -6.106
flat angles P-C4'-P energy: -8.268
tors. eta vs tors. theta energy: 4.493
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -232.462468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.462468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.709355 (E_RNA)
where:
Base-Base interactions energy: -148.834
where: short stacking energy: -64.214
Base-Backbone interact. energy: -0.346
local terms energy: -85.344929
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -18.500
flat angles C4'-P-C4' energy: -18.614
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -17.755
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -211.122840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.122840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.749175 (E_RNA)
where:
Base-Base interactions energy: -137.695
where: short stacking energy: -53.419
Base-Backbone interact. energy: -0.390
local terms energy: -73.664502
where:
bonds (distance) C4'-P energy: -12.034
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -19.504
flat angles P-C4'-P energy: -12.035
tors. eta vs tors. theta energy: -13.365
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -205.113870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.531211 (E_RNA)
where:
Base-Base interactions energy: -129.225
where: short stacking energy: -53.872
Base-Backbone interact. energy: -0.005
local terms energy: -78.301475
where:
bonds (distance) C4'-P energy: -19.796
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -14.457
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -12.373
Dist. restrs. and SS energy: 2.417 (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: 92
Temperature: 1.092857
Total energy: -195.853770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.853770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.102330 (E_RNA)
where:
Base-Base interactions energy: -125.366
where: short stacking energy: -53.343
Base-Backbone interact. energy: -0.723
local terms energy: -71.037718
where:
bonds (distance) C4'-P energy: -14.857
bonds (distance) P-C4' energy: -17.884
flat angles C4'-P-C4' energy: -14.230
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -12.707
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -183.550832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.550832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.220164 (E_RNA)
where:
Base-Base interactions energy: -118.225
where: short stacking energy: -55.400
Base-Backbone interact. energy: -0.728
local terms energy: -67.513426
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -11.173
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -12.149
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -121.612602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.726799 (E_RNA)
where:
Base-Base interactions energy: -75.101
where: short stacking energy: -34.012
Base-Backbone interact. energy: -0.379
local terms energy: -52.246036
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -3.891
flat angles C4'-P-C4' energy: -16.306
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -9.576
Dist. restrs. and SS energy: 6.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -144.924184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.863056 (E_RNA)
where:
Base-Base interactions energy: -90.602
where: short stacking energy: -32.087
Base-Backbone interact. energy: -0.562
local terms energy: -56.699110
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -13.127
flat angles C4'-P-C4' energy: -8.675
flat angles P-C4'-P energy: -10.309
tors. eta vs tors. theta energy: -8.693
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -123.949717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.949717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.929479 (E_RNA)
where:
Base-Base interactions energy: -78.285
where: short stacking energy: -33.502
Base-Backbone interact. energy: -0.758
local terms energy: -52.886494
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -12.872
flat angles P-C4'-P energy: -1.023
tors. eta vs tors. theta energy: -3.662
Dist. restrs. and SS energy: 7.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -228.462112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.462112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.602794 (E_RNA)
where:
Base-Base interactions energy: -154.067
where: short stacking energy: -67.331
Base-Backbone interact. energy: 0.264
local terms energy: -75.461044
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -14.637
flat angles P-C4'-P energy: -8.765
tors. eta vs tors. theta energy: -17.037
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -212.026410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.947567 (E_RNA)
where:
Base-Base interactions energy: -135.975
where: short stacking energy: -57.682
Base-Backbone interact. energy: -0.013
local terms energy: -79.672008
where:
bonds (distance) C4'-P energy: -16.418
bonds (distance) P-C4' energy: -18.774
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -10.819
tors. eta vs tors. theta energy: -14.945
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -209.533182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.533182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.752709 (E_RNA)
where:
Base-Base interactions energy: -139.130
where: short stacking energy: -54.444
Base-Backbone interact. energy: -0.244
local terms energy: -70.378498
where:
bonds (distance) C4'-P energy: -18.987
bonds (distance) P-C4' energy: -13.830
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -9.740
tors. eta vs tors. theta energy: -9.630
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -184.395765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.395765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.829890 (E_RNA)
where:
Base-Base interactions energy: -118.200
where: short stacking energy: -47.220
Base-Backbone interact. energy: -0.361
local terms energy: -67.367165
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -12.073
flat angles P-C4'-P energy: -8.228
tors. eta vs tors. theta energy: -14.104
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -183.708683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.882543 (E_RNA)
where:
Base-Base interactions energy: -122.558
where: short stacking energy: -40.904
Base-Backbone interact. energy: 4.631
local terms energy: -66.956226
where:
bonds (distance) C4'-P energy: -18.215
bonds (distance) P-C4' energy: -18.031
flat angles C4'-P-C4' energy: -13.292
flat angles P-C4'-P energy: -3.551
tors. eta vs tors. theta energy: -13.868
Dist. restrs. and SS energy: 1.174 (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: 1
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -177.610021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.610021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.896390 (E_RNA)
where:
Base-Base interactions energy: -122.104
where: short stacking energy: -47.225
Base-Backbone interact. energy: -0.298
local terms energy: -57.495088
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -4.298
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -11.308
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -134.619775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.619775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.567324 (E_RNA)
where:
Base-Base interactions energy: -74.184
where: short stacking energy: -27.163
Base-Backbone interact. energy: -0.409
local terms energy: -64.973423
where:
bonds (distance) C4'-P energy: -13.693
bonds (distance) P-C4' energy: -14.648
flat angles C4'-P-C4' energy: -16.521
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -8.196
Dist. restrs. and SS energy: 4.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -141.589370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.589370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.991745 (E_RNA)
where:
Base-Base interactions energy: -89.662
where: short stacking energy: -33.793
Base-Backbone interact. energy: 0.244
local terms energy: -59.573944
where:
bonds (distance) C4'-P energy: -12.711
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -10.228
flat angles P-C4'-P energy: -8.144
tors. eta vs tors. theta energy: -10.313
Dist. restrs. and SS energy: 7.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -227.461511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.461511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.993813 (E_RNA)
where:
Base-Base interactions energy: -147.446
where: short stacking energy: -63.162
Base-Backbone interact. energy: -0.178
local terms energy: -82.511366
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -19.983
flat angles C4'-P-C4' energy: -18.894
flat angles P-C4'-P energy: -10.021
tors. eta vs tors. theta energy: -17.138
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -215.982453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.982453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.446932 (E_RNA)
where:
Base-Base interactions energy: -139.856
where: short stacking energy: -56.560
Base-Backbone interact. energy: -0.081
local terms energy: -78.128344
where:
bonds (distance) C4'-P energy: -14.865
bonds (distance) P-C4' energy: -13.437
flat angles C4'-P-C4' energy: -14.685
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -20.637
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -206.542585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.542585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.630709 (E_RNA)
where:
Base-Base interactions energy: -129.458
where: short stacking energy: -51.881
Base-Backbone interact. energy: -0.045
local terms energy: -77.127993
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -16.903
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -13.861
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -190.505208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.505208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.697072 (E_RNA)
where:
Base-Base interactions energy: -126.183
where: short stacking energy: -47.030
Base-Backbone interact. energy: -0.351
local terms energy: -66.906446
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -18.360
flat angles C4'-P-C4' energy: -11.226
flat angles P-C4'-P energy: -13.538
tors. eta vs tors. theta energy: -9.951
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -184.725588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.725588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.036879 (E_RNA)
where:
Base-Base interactions energy: -122.440
where: short stacking energy: -55.351
Base-Backbone interact. energy: 0.716
local terms energy: -66.312661
where:
bonds (distance) C4'-P energy: -13.509
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -9.298
tors. eta vs tors. theta energy: -16.015
Dist. restrs. and SS energy: 3.311 (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: 7
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -174.817595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.817595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.340862 (E_RNA)
where:
Base-Base interactions energy: -115.170
where: short stacking energy: -49.951
Base-Backbone interact. energy: 0.220
local terms energy: -62.389866
where:
bonds (distance) C4'-P energy: -9.658
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -10.126
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -13.601
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -127.326745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.326745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.899901 (E_RNA)
where:
Base-Base interactions energy: -76.176
where: short stacking energy: -28.977
Base-Backbone interact. energy: -0.229
local terms energy: -53.494894
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -12.552
flat angles P-C4'-P energy: -6.369
tors. eta vs tors. theta energy: -6.859
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -129.238968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.238968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.016013 (E_RNA)
where:
Base-Base interactions energy: -86.404
where: short stacking energy: -39.619
Base-Backbone interact. energy: -1.189
local terms energy: -47.422850
where:
bonds (distance) C4'-P energy: -11.661
bonds (distance) P-C4' energy: -14.023
flat angles C4'-P-C4' energy: -13.422
flat angles P-C4'-P energy: -3.371
tors. eta vs tors. theta energy: -4.946
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -238.521455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.521455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.603798 (E_RNA)
where:
Base-Base interactions energy: -155.872
where: short stacking energy: -74.815
Base-Backbone interact. energy: 0.298
local terms energy: -84.118137
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -14.193
tors. eta vs tors. theta energy: -16.185
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -221.085761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.151620 (E_RNA)
where:
Base-Base interactions energy: -146.025
where: short stacking energy: -56.794
Base-Backbone interact. energy: -0.048
local terms energy: -75.079245
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -13.747
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -213.247053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.247053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.128694 (E_RNA)
where:
Base-Base interactions energy: -135.253
where: short stacking energy: -52.863
Base-Backbone interact. energy: -0.073
local terms energy: -81.150693
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -15.401
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -17.592
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -195.466883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.466883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.116893 (E_RNA)
where:
Base-Base interactions energy: -123.124
where: short stacking energy: -52.035
Base-Backbone interact. energy: -0.407
local terms energy: -75.501545
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -18.734
flat angles P-C4'-P energy: -9.096
tors. eta vs tors. theta energy: -15.872
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -176.445170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.445170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.921643 (E_RNA)
where:
Base-Base interactions energy: -124.276
where: short stacking energy: -43.332
Base-Backbone interact. energy: -0.591
local terms energy: -56.020773
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -8.980
flat angles C4'-P-C4' energy: -10.566
flat angles P-C4'-P energy: -8.811
tors. eta vs tors. theta energy: -11.143
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -156.613401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.613401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.351647 (E_RNA)
where:
Base-Base interactions energy: -110.977
where: short stacking energy: -34.388
Base-Backbone interact. energy: 0.305
local terms energy: -52.858192
where:
bonds (distance) C4'-P energy: -11.507
bonds (distance) P-C4' energy: -12.643
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -2.440
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -168.523818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.523818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.117804 (E_RNA)
where:
Base-Base interactions energy: -104.437
where: short stacking energy: -42.508
Base-Backbone interact. energy: -0.348
local terms energy: -66.332200
where:
bonds (distance) C4'-P energy: -12.294
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -18.477
flat angles P-C4'-P energy: -7.233
tors. eta vs tors. theta energy: -11.553
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -133.638100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.638100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.222993 (E_RNA)
where:
Base-Base interactions energy: -89.302
where: short stacking energy: -35.258
Base-Backbone interact. energy: -1.792
local terms energy: -49.129136
where:
bonds (distance) C4'-P energy: -8.461
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -11.351
flat angles P-C4'-P energy: -8.878
tors. eta vs tors. theta energy: -4.492
Dist. restrs. and SS energy: 6.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -234.956793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.956793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.392216 (E_RNA)
where:
Base-Base interactions energy: -154.318
where: short stacking energy: -70.004
Base-Backbone interact. energy: -0.166
local terms energy: -81.627995
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -15.374
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -15.156
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -210.423856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.423856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.532769 (E_RNA)
where:
Base-Base interactions energy: -134.400
where: short stacking energy: -52.463
Base-Backbone interact. energy: -0.217
local terms energy: -75.961520
where:
bonds (distance) C4'-P energy: -16.115
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -14.232
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -16.047
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -205.951313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.951313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.615067 (E_RNA)
where:
Base-Base interactions energy: -146.202
where: short stacking energy: -55.903
Base-Backbone interact. energy: -0.078
local terms energy: -64.132241
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -12.277
flat angles C4'-P-C4' energy: -13.522
flat angles P-C4'-P energy: -6.145
tors. eta vs tors. theta energy: -16.293
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -190.928426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.928426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.624560 (E_RNA)
where:
Base-Base interactions energy: -130.224
where: short stacking energy: -53.603
Base-Backbone interact. energy: -0.109
local terms energy: -63.291811
where:
bonds (distance) C4'-P energy: -11.210
bonds (distance) P-C4' energy: -16.659
flat angles C4'-P-C4' energy: -15.497
flat angles P-C4'-P energy: -3.516
tors. eta vs tors. theta energy: -16.410
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -171.382129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.382129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.779632 (E_RNA)
where:
Base-Base interactions energy: -108.285
where: short stacking energy: -33.529
Base-Backbone interact. energy: -1.031
local terms energy: -63.463217
where:
bonds (distance) C4'-P energy: -15.415
bonds (distance) P-C4' energy: -17.274
flat angles C4'-P-C4' energy: -12.941
flat angles P-C4'-P energy: -7.765
tors. eta vs tors. theta energy: -10.068
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -146.195123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.195123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.976769 (E_RNA)
where:
Base-Base interactions energy: -94.801
where: short stacking energy: -33.497
Base-Backbone interact. energy: -0.968
local terms energy: -54.207746
where:
bonds (distance) C4'-P energy: -10.601
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -15.486
flat angles P-C4'-P energy: -7.877
tors. eta vs tors. theta energy: -3.227
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -165.270649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.862188 (E_RNA)
where:
Base-Base interactions energy: -102.708
where: short stacking energy: -36.066
Base-Backbone interact. energy: -0.514
local terms energy: -63.641112
where:
bonds (distance) C4'-P energy: -14.512
bonds (distance) P-C4' energy: -13.407
flat angles C4'-P-C4' energy: -16.064
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -7.308
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -145.630328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.464318 (E_RNA)
where:
Base-Base interactions energy: -87.942
where: short stacking energy: -29.469
Base-Backbone interact. energy: -0.226
local terms energy: -62.295953
where:
bonds (distance) C4'-P energy: -16.313
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -13.883
flat angles P-C4'-P energy: -6.624
tors. eta vs tors. theta energy: -7.227
Dist. restrs. and SS energy: 4.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -237.536382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.701329 (E_RNA)
where:
Base-Base interactions energy: -153.021
where: short stacking energy: -68.220
Base-Backbone interact. energy: 2.727
local terms energy: -87.421499
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: -19.114
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -217.213030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.213030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.336008 (E_RNA)
where:
Base-Base interactions energy: -148.670
where: short stacking energy: -48.812
Base-Backbone interact. energy: 0.337
local terms energy: -69.003097
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -16.413
flat angles C4'-P-C4' energy: -11.527
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -11.807
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -204.636740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.636740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.289761 (E_RNA)
where:
Base-Base interactions energy: -137.060
where: short stacking energy: -57.729
Base-Backbone interact. energy: -0.007
local terms energy: -71.352587
where:
bonds (distance) C4'-P energy: -9.688
bonds (distance) P-C4' energy: -20.312
flat angles C4'-P-C4' energy: -13.981
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -17.899
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -192.815772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.815772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.498877 (E_RNA)
where:
Base-Base interactions energy: -127.288
where: short stacking energy: -50.825
Base-Backbone interact. energy: -1.598
local terms energy: -64.612185
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -12.893
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -9.200
tors. eta vs tors. theta energy: -11.045
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: 5, replica: 8
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -192.233442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.233442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.848054 (E_RNA)
where:
Base-Base interactions energy: -129.514
where: short stacking energy: -47.764
Base-Backbone interact. energy: 1.377
local terms energy: -66.710533
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -16.996
flat angles C4'-P-C4' energy: -6.899
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: -15.283
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -173.528295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.528295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.658761 (E_RNA)
where:
Base-Base interactions energy: -119.922
where: short stacking energy: -42.159
Base-Backbone interact. energy: 0.419
local terms energy: -54.642257
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -11.611
flat angles P-C4'-P energy: -6.679
tors. eta vs tors. theta energy: -8.742
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -139.837971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.837971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.304611 (E_RNA)
where:
Base-Base interactions energy: -90.902
where: short stacking energy: -34.101
Base-Backbone interact. energy: -0.929
local terms energy: -54.830297
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -12.812
flat angles C4'-P-C4' energy: -13.062
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -6.387
Dist. restrs. and SS energy: 6.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -134.791184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.791184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.489209 (E_RNA)
where:
Base-Base interactions energy: -78.571
where: short stacking energy: -23.821
Base-Backbone interact. energy: -0.435
local terms energy: -58.483945
where:
bonds (distance) C4'-P energy: -12.901
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -6.434
tors. eta vs tors. theta energy: -5.499
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -229.143115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.143115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.173818 (E_RNA)
where:
Base-Base interactions energy: -153.877
where: short stacking energy: -61.302
Base-Backbone interact. energy: -0.366
local terms energy: -74.930028
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -12.557
flat angles C4'-P-C4' energy: -17.168
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -16.099
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: 2
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -238.858819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.858819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.271680 (E_RNA)
where:
Base-Base interactions energy: -160.295
where: short stacking energy: -71.591
Base-Backbone interact. energy: -0.240
local terms energy: -79.063787
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -12.079
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -19.467
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -191.046592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.046592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.627008 (E_RNA)
where:
Base-Base interactions energy: -126.343
where: short stacking energy: -48.077
Base-Backbone interact. energy: -0.572
local terms energy: -68.263071
where:
bonds (distance) C4'-P energy: -16.495
bonds (distance) P-C4' energy: -13.691
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -10.123
Dist. restrs. and SS energy: 2.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -183.283921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.283921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.214628 (E_RNA)
where:
Base-Base interactions energy: -119.671
where: short stacking energy: -45.326
Base-Backbone interact. energy: 0.270
local terms energy: -67.715302
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -15.208
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -11.449
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -190.533299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.533299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.195970 (E_RNA)
where:
Base-Base interactions energy: -122.613
where: short stacking energy: -43.829
Base-Backbone interact. energy: -0.027
local terms energy: -71.555856
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -14.707
flat angles P-C4'-P energy: -9.810
tors. eta vs tors. theta energy: -14.192
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -180.885599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.885599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.198691 (E_RNA)
where:
Base-Base interactions energy: -116.149
where: short stacking energy: -34.210
Base-Backbone interact. energy: -0.564
local terms energy: -64.486058
where:
bonds (distance) C4'-P energy: -15.060
bonds (distance) P-C4' energy: -11.428
flat angles C4'-P-C4' energy: -15.365
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -9.125
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -134.922316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.922316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.704676 (E_RNA)
where:
Base-Base interactions energy: -83.345
where: short stacking energy: -31.520
Base-Backbone interact. energy: -0.610
local terms energy: -57.750327
where:
bonds (distance) C4'-P energy: -11.430
bonds (distance) P-C4' energy: -11.165
flat angles C4'-P-C4' energy: -15.501
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -7.826
Dist. restrs. and SS energy: 6.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -135.925255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.925255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.473908 (E_RNA)
where:
Base-Base interactions energy: -79.561
where: short stacking energy: -22.745
Base-Backbone interact. energy: 1.488
local terms energy: -62.563793
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -14.393
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -4.608
tors. eta vs tors. theta energy: -8.652
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -223.308022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.308022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.783373 (E_RNA)
where:
Base-Base interactions energy: -142.867
where: short stacking energy: -54.166
Base-Backbone interact. energy: -0.331
local terms energy: -80.794046
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -17.061
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -14.708
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -229.853932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.853932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.034267 (E_RNA)
where:
Base-Base interactions energy: -150.556
where: short stacking energy: -68.859
Base-Backbone interact. energy: -0.162
local terms energy: -80.045856
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -15.814
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -20.013
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -193.996520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.996520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.289336 (E_RNA)
where:
Base-Base interactions energy: -123.299
where: short stacking energy: -49.777
Base-Backbone interact. energy: -1.206
local terms energy: -70.784967
where:
bonds (distance) C4'-P energy: -18.070
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -16.512
flat angles P-C4'-P energy: -6.732
tors. eta vs tors. theta energy: -13.519
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -184.850509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.850509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.249222 (E_RNA)
where:
Base-Base interactions energy: -125.866
where: short stacking energy: -52.502
Base-Backbone interact. energy: -0.074
local terms energy: -63.541055
where:
bonds (distance) C4'-P energy: -14.005
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -10.970
flat angles P-C4'-P energy: -13.544
tors. eta vs tors. theta energy: -9.704
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -169.578448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.578448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.710025 (E_RNA)
where:
Base-Base interactions energy: -116.177
where: short stacking energy: -49.533
Base-Backbone interact. energy: -0.057
local terms energy: -57.430405
where:
bonds (distance) C4'-P energy: -10.481
bonds (distance) P-C4' energy: -11.582
flat angles C4'-P-C4' energy: -8.302
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -17.561
Dist. restrs. and SS energy: 3.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -182.105054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.105054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.525566 (E_RNA)
where:
Base-Base interactions energy: -120.115
where: short stacking energy: -46.603
Base-Backbone interact. energy: -0.167
local terms energy: -62.243389
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -11.198
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -16.497
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: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -153.530779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.530779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.136420 (E_RNA)
where:
Base-Base interactions energy: -101.652
where: short stacking energy: -48.031
Base-Backbone interact. energy: -0.382
local terms energy: -53.102698
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -8.086
flat angles C4'-P-C4' energy: -5.455
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -12.344
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -133.484652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.484652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.154079 (E_RNA)
where:
Base-Base interactions energy: -83.440
where: short stacking energy: -34.775
Base-Backbone interact. energy: -0.696
local terms energy: -63.019046
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -7.048
tors. eta vs tors. theta energy: -4.218
Dist. restrs. and SS energy: 13.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -233.485154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.485154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.610339 (E_RNA)
where:
Base-Base interactions energy: -150.911
where: short stacking energy: -67.346
Base-Backbone interact. energy: -0.199
local terms energy: -83.225558
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -18.990
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -216.562502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.562502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.932952 (E_RNA)
where:
Base-Base interactions energy: -138.430
where: short stacking energy: -50.543
Base-Backbone interact. energy: -0.166
local terms energy: -78.336871
where:
bonds (distance) C4'-P energy: -14.352
bonds (distance) P-C4' energy: -19.248
flat angles C4'-P-C4' energy: -19.187
flat angles P-C4'-P energy: -10.643
tors. eta vs tors. theta energy: -14.907
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: 8
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -194.592717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.893468 (E_RNA)
where:
Base-Base interactions energy: -132.969
where: short stacking energy: -45.910
Base-Backbone interact. energy: -0.056
local terms energy: -65.610754
where:
bonds (distance) C4'-P energy: -12.727
bonds (distance) P-C4' energy: -15.294
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -9.166
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -179.994414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.994414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.524386 (E_RNA)
where:
Base-Base interactions energy: -122.841
where: short stacking energy: -45.578
Base-Backbone interact. energy: -0.012
local terms energy: -58.314729
where:
bonds (distance) C4'-P energy: -11.540
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -15.890
flat angles P-C4'-P energy: -7.241
tors. eta vs tors. theta energy: -9.088
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -191.483034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.471837 (E_RNA)
where:
Base-Base interactions energy: -124.315
where: short stacking energy: -45.049
Base-Backbone interact. energy: 0.071
local terms energy: -68.227049
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -11.594
tors. eta vs tors. theta energy: -8.851
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -166.350197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.350197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.529107 (E_RNA)
where:
Base-Base interactions energy: -110.078
where: short stacking energy: -48.968
Base-Backbone interact. energy: 0.890
local terms energy: -69.341445
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -13.415
flat angles P-C4'-P energy: -8.092
tors. eta vs tors. theta energy: -15.129
Dist. restrs. and SS energy: 12.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -137.691886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.691886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.099667 (E_RNA)
where:
Base-Base interactions energy: -89.853
where: short stacking energy: -30.414
Base-Backbone interact. energy: -0.419
local terms energy: -53.306743
where:
bonds (distance) C4'-P energy: -9.813
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -11.965
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -3.686
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -165.403700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.403700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.936015 (E_RNA)
where:
Base-Base interactions energy: -106.401
where: short stacking energy: -46.626
Base-Backbone interact. energy: -0.190
local terms energy: -62.345421
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -14.251
flat angles C4'-P-C4' energy: -11.817
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -12.223
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -235.176482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.176482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.675732 (E_RNA)
where:
Base-Base interactions energy: -160.054
where: short stacking energy: -71.803
Base-Backbone interact. energy: -0.082
local terms energy: -76.780095
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -12.717
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -21.014
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -220.507362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.507362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.839955 (E_RNA)
where:
Base-Base interactions energy: -140.916
where: short stacking energy: -59.631
Base-Backbone interact. energy: 0.467
local terms energy: -80.390769
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -18.240
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -13.784
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: 3, replica: 8
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -197.736581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.736581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.164497 (E_RNA)
where:
Base-Base interactions energy: -143.081
where: short stacking energy: -64.381
Base-Backbone interact. energy: -0.117
local terms energy: -59.487834
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -9.409
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -3.744
tors. eta vs tors. theta energy: -16.641
Dist. restrs. and SS energy: 3.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -181.450879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.450879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.098585 (E_RNA)
where:
Base-Base interactions energy: -117.906
where: short stacking energy: -46.206
Base-Backbone interact. energy: -0.358
local terms energy: -65.584605
where:
bonds (distance) C4'-P energy: -13.161
bonds (distance) P-C4' energy: -15.903
flat angles C4'-P-C4' energy: -16.526
flat angles P-C4'-P energy: -5.502
tors. eta vs tors. theta energy: -14.493
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -175.448332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.448332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.436257 (E_RNA)
where:
Base-Base interactions energy: -113.355
where: short stacking energy: -41.779
Base-Backbone interact. energy: 1.543
local terms energy: -65.623924
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -11.683
flat angles C4'-P-C4' energy: -14.825
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -9.769
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -131.992164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.992164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.453759 (E_RNA)
where:
Base-Base interactions energy: -89.211
where: short stacking energy: -33.011
Base-Backbone interact. energy: -0.608
local terms energy: -46.634858
where:
bonds (distance) C4'-P energy: -10.146
bonds (distance) P-C4' energy: -14.979
flat angles C4'-P-C4' energy: -8.079
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -2.382
Dist. restrs. and SS energy: 4.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -174.576526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.576526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.401311 (E_RNA)
where:
Base-Base interactions energy: -108.903
where: short stacking energy: -52.375
Base-Backbone interact. energy: -0.009
local terms energy: -68.489384
where:
bonds (distance) C4'-P energy: -17.162
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -14.395
flat angles P-C4'-P energy: -2.162
tors. eta vs tors. theta energy: -17.272
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -160.776995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.776995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.468919 (E_RNA)
where:
Base-Base interactions energy: -110.281
where: short stacking energy: -48.939
Base-Backbone interact. energy: -0.124
local terms energy: -55.064264
where:
bonds (distance) C4'-P energy: -8.161
bonds (distance) P-C4' energy: -13.429
flat angles C4'-P-C4' energy: -12.143
flat angles P-C4'-P energy: -7.653
tors. eta vs tors. theta energy: -13.679
Dist. restrs. and SS energy: 4.692 (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: 5
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -223.229056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.229056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.389456 (E_RNA)
where:
Base-Base interactions energy: -149.764
where: short stacking energy: -64.423
Base-Backbone interact. energy: -0.127
local terms energy: -73.497743
where:
bonds (distance) C4'-P energy: -18.462
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -14.432
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -214.832786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.100638 (E_RNA)
where:
Base-Base interactions energy: -153.571
where: short stacking energy: -70.018
Base-Backbone interact. energy: -0.202
local terms energy: -63.970878
where:
bonds (distance) C4'-P energy: -10.844
bonds (distance) P-C4' energy: -17.798
flat angles C4'-P-C4' energy: -8.769
flat angles P-C4'-P energy: -7.662
tors. eta vs tors. theta energy: -18.898
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -222.514843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.514843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.232149 (E_RNA)
where:
Base-Base interactions energy: -150.905
where: short stacking energy: -65.114
Base-Backbone interact. energy: -0.044
local terms energy: -74.589852
where:
bonds (distance) C4'-P energy: -12.865
bonds (distance) P-C4' energy: -15.235
flat angles C4'-P-C4' energy: -13.864
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -20.851
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -197.874943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.874943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.919823 (E_RNA)
where:
Base-Base interactions energy: -124.867
where: short stacking energy: -37.802
Base-Backbone interact. energy: -0.747
local terms energy: -73.251924
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -16.186
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -10.503
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -175.070392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.070392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.579007 (E_RNA)
where:
Base-Base interactions energy: -112.900
where: short stacking energy: -32.459
Base-Backbone interact. energy: -1.416
local terms energy: -62.263721
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -13.846
flat angles C4'-P-C4' energy: -14.149
flat angles P-C4'-P energy: -8.269
tors. eta vs tors. theta energy: -9.670
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -135.472098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.472098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.873471 (E_RNA)
where:
Base-Base interactions energy: -86.458
where: short stacking energy: -26.663
Base-Backbone interact. energy: -1.000
local terms energy: -58.007146
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -6.408
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -4.650
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.592 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -145.126239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.126239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.010679 (E_RNA)
where:
Base-Base interactions energy: -95.783
where: short stacking energy: -28.492
Base-Backbone interact. energy: -0.283
local terms energy: -49.944018
where:
bonds (distance) C4'-P energy: -8.649
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -6.976
flat angles P-C4'-P energy: -9.715
tors. eta vs tors. theta energy: -7.941
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -177.951544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.951544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.086916 (E_RNA)
where:
Base-Base interactions energy: -117.474
where: short stacking energy: -52.395
Base-Backbone interact. energy: -0.122
local terms energy: -64.621739
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -4.129
tors. eta vs tors. theta energy: -14.094
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -228.406578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.406578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.411238 (E_RNA)
where:
Base-Base interactions energy: -150.287
where: short stacking energy: -63.260
Base-Backbone interact. energy: -0.066
local terms energy: -78.058349
where:
bonds (distance) C4'-P energy: -13.156
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -14.629
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: 103
Temperature: 0.964286
Total energy: -229.075170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.075170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.335773 (E_RNA)
where:
Base-Base interactions energy: -148.600
where: short stacking energy: -64.611
Base-Backbone interact. energy: -0.020
local terms energy: -83.404328
where:
bonds (distance) C4'-P energy: -15.359
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -17.532
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -20.100
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -209.283448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.283448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.575066 (E_RNA)
where:
Base-Base interactions energy: -143.187
where: short stacking energy: -61.034
Base-Backbone interact. energy: -0.060
local terms energy: -68.664523
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -18.442
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -13.792
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -170.049257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.049257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.477355 (E_RNA)
where:
Base-Base interactions energy: -112.771
where: short stacking energy: -40.786
Base-Backbone interact. energy: -1.782
local terms energy: -56.924453
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -12.133
flat angles P-C4'-P energy: -7.611
tors. eta vs tors. theta energy: -7.531
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -181.746464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.746464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.710900 (E_RNA)
where:
Base-Base interactions energy: -119.816
where: short stacking energy: -46.282
Base-Backbone interact. energy: 1.080
local terms energy: -67.377159
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -15.405
flat angles C4'-P-C4' energy: -11.374
flat angles P-C4'-P energy: -8.822
tors. eta vs tors. theta energy: -13.765
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -160.757543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.757543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.218512 (E_RNA)
where:
Base-Base interactions energy: -105.721
where: short stacking energy: -36.011
Base-Backbone interact. energy: -0.256
local terms energy: -56.241584
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -14.455
flat angles C4'-P-C4' energy: -10.059
flat angles P-C4'-P energy: -6.042
tors. eta vs tors. theta energy: -8.403
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -133.535046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.535046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.232378 (E_RNA)
where:
Base-Base interactions energy: -77.992
where: short stacking energy: -31.532
Base-Backbone interact. energy: -0.546
local terms energy: -62.483801
where:
bonds (distance) C4'-P energy: -11.193
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -9.310
Dist. restrs. and SS energy: 5.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -160.247125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.247125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.496483 (E_RNA)
where:
Base-Base interactions energy: -98.001
where: short stacking energy: -32.591
Base-Backbone interact. energy: -0.051
local terms energy: -69.444084
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -11.533
flat angles P-C4'-P energy: -11.709
tors. eta vs tors. theta energy: -12.866
Dist. restrs. and SS energy: 7.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -242.749354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.749354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.401563 (E_RNA)
where:
Base-Base interactions energy: -159.244
where: short stacking energy: -73.292
Base-Backbone interact. energy: -0.208
local terms energy: -86.027327
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -18.525
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -21.858
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -225.440426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.887715 (E_RNA)
where:
Base-Base interactions energy: -153.529
where: short stacking energy: -61.986
Base-Backbone interact. energy: -0.033
local terms energy: -76.703958
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -14.700
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -19.993
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -208.864211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.864211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.421217 (E_RNA)
where:
Base-Base interactions energy: -141.074
where: short stacking energy: -55.497
Base-Backbone interact. energy: -0.154
local terms energy: -70.133073
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -13.516
flat angles C4'-P-C4' energy: -14.511
flat angles P-C4'-P energy: -10.919
tors. eta vs tors. theta energy: -12.510
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -195.091185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.091185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.446355 (E_RNA)
where:
Base-Base interactions energy: -136.757
where: short stacking energy: -56.480
Base-Backbone interact. energy: -1.007
local terms energy: -60.682454
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -5.951
tors. eta vs tors. theta energy: -9.874
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -194.608409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.608409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.394752 (E_RNA)
where:
Base-Base interactions energy: -128.354
where: short stacking energy: -44.225
Base-Backbone interact. energy: -1.026
local terms energy: -68.086344
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -16.195
flat angles P-C4'-P energy: -9.242
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -132.207619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.207619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.100247 (E_RNA)
where:
Base-Base interactions energy: -89.804
where: short stacking energy: -32.508
Base-Backbone interact. energy: -0.267
local terms energy: -48.029365
where:
bonds (distance) C4'-P energy: -13.462
bonds (distance) P-C4' energy: -13.070
flat angles C4'-P-C4' energy: -4.289
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -5.860
Dist. restrs. and SS energy: 5.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -131.328901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.328901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.398352 (E_RNA)
where:
Base-Base interactions energy: -83.377
where: short stacking energy: -35.099
Base-Backbone interact. energy: -0.268
local terms energy: -54.063998
where:
bonds (distance) C4'-P energy: -9.900
bonds (distance) P-C4' energy: -15.903
flat angles C4'-P-C4' energy: -11.817
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -8.439
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -121.553849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.553849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.026498 (E_RNA)
where:
Base-Base interactions energy: -74.591
where: short stacking energy: -36.821
Base-Backbone interact. energy: -0.468
local terms energy: -56.967464
where:
bonds (distance) C4'-P energy: -17.432
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -10.976
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: 1.326
Dist. restrs. and SS energy: 10.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -245.966624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.966624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.123312 (E_RNA)
where:
Base-Base interactions energy: -162.851
where: short stacking energy: -74.609
Base-Backbone interact. energy: -0.251
local terms energy: -85.401995
where:
bonds (distance) C4'-P energy: -13.813
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: -15.077
tors. eta vs tors. theta energy: -22.481
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -215.538426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.538426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.966844 (E_RNA)
where:
Base-Base interactions energy: -150.734
where: short stacking energy: -56.061
Base-Backbone interact. energy: -0.089
local terms energy: -67.871242
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -15.219
flat angles C4'-P-C4' energy: -13.695
flat angles P-C4'-P energy: -7.658
tors. eta vs tors. theta energy: -15.060
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -206.210142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.210142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.552622 (E_RNA)
where:
Base-Base interactions energy: -135.066
where: short stacking energy: -52.129
Base-Backbone interact. energy: -0.231
local terms energy: -72.026810
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -14.401
flat angles C4'-P-C4' energy: -15.375
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -198.943773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.943773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.616137 (E_RNA)
where:
Base-Base interactions energy: -127.908
where: short stacking energy: -55.992
Base-Backbone interact. energy: -1.008
local terms energy: -73.150081
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -9.629
flat angles C4'-P-C4' energy: -18.841
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -16.547
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -169.954605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.954605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.013025 (E_RNA)
where:
Base-Base interactions energy: -107.165
where: short stacking energy: -43.215
Base-Backbone interact. energy: -1.347
local terms energy: -63.501091
where:
bonds (distance) C4'-P energy: -12.747
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -8.149
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -131.594994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.594994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.390198 (E_RNA)
where:
Base-Base interactions energy: -84.451
where: short stacking energy: -34.511
Base-Backbone interact. energy: -0.329
local terms energy: -57.610117
where:
bonds (distance) C4'-P energy: -12.668
bonds (distance) P-C4' energy: -15.817
flat angles C4'-P-C4' energy: -10.972
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: -7.557
Dist. restrs. and SS energy: 10.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -119.562341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.562341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.298698 (E_RNA)
where:
Base-Base interactions energy: -74.557
where: short stacking energy: -24.872
Base-Backbone interact. energy: -0.247
local terms energy: -49.493961
where:
bonds (distance) C4'-P energy: -11.199
bonds (distance) P-C4' energy: -17.277
flat angles C4'-P-C4' energy: -8.405
flat angles P-C4'-P energy: -8.084
tors. eta vs tors. theta energy: -4.530
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -130.184921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.184921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.610325 (E_RNA)
where:
Base-Base interactions energy: -88.080
where: short stacking energy: -31.411
Base-Backbone interact. energy: 3.126
local terms energy: -48.656704
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -13.238
flat angles C4'-P-C4' energy: -11.392
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: 2.424
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -244.697680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.697680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.515292 (E_RNA)
where:
Base-Base interactions energy: -161.146
where: short stacking energy: -74.463
Base-Backbone interact. energy: -0.219
local terms energy: -86.284456
where:
bonds (distance) C4'-P energy: -16.252
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -14.810
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -22.325
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -203.355822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.355822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.407136 (E_RNA)
where:
Base-Base interactions energy: -130.636
where: short stacking energy: -47.260
Base-Backbone interact. energy: 0.760
local terms energy: -76.637678
where:
bonds (distance) C4'-P energy: -14.470
bonds (distance) P-C4' energy: -18.927
flat angles C4'-P-C4' energy: -17.746
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -16.885
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -202.195824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.195824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.166885 (E_RNA)
where:
Base-Base interactions energy: -133.459
where: short stacking energy: -50.361
Base-Backbone interact. energy: -0.614
local terms energy: -73.254136
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -11.518
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -218.641991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.641991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.216622 (E_RNA)
where:
Base-Base interactions energy: -148.158
where: short stacking energy: -64.336
Base-Backbone interact. energy: -0.269
local terms energy: -70.789728
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -13.559
flat angles P-C4'-P energy: -11.534
tors. eta vs tors. theta energy: -16.437
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -171.924870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.924870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.299696 (E_RNA)
where:
Base-Base interactions energy: -112.065
where: short stacking energy: -36.294
Base-Backbone interact. energy: -1.813
local terms energy: -58.421844
where:
bonds (distance) C4'-P energy: -9.363
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -16.672
flat angles P-C4'-P energy: -8.452
tors. eta vs tors. theta energy: -7.118
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -140.072906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.072906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.880922 (E_RNA)
where:
Base-Base interactions energy: -77.351
where: short stacking energy: -30.789
Base-Backbone interact. energy: 1.090
local terms energy: -67.619321
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -18.700
flat angles C4'-P-C4' energy: -13.120
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: -9.132
Dist. restrs. and SS energy: 3.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -120.817292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.817292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.694477 (E_RNA)
where:
Base-Base interactions energy: -81.647
where: short stacking energy: -33.578
Base-Backbone interact. energy: -0.586
local terms energy: -53.726163
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -13.440
flat angles C4'-P-C4' energy: -13.001
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -1.757
Dist. restrs. and SS energy: 14.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -93.106974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.106974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.035834 (E_RNA)
where:
Base-Base interactions energy: -44.777
where: short stacking energy: -18.478
Base-Backbone interact. energy: -0.408
local terms energy: -60.850965
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -18.013
flat angles P-C4'-P energy: -7.689
tors. eta vs tors. theta energy: -1.257
Dist. restrs. and SS energy: 12.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -246.090934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.090934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.400052 (E_RNA)
where:
Base-Base interactions energy: -166.313
where: short stacking energy: -77.470
Base-Backbone interact. energy: -0.262
local terms energy: -81.606656
where:
bonds (distance) C4'-P energy: -11.076
bonds (distance) P-C4' energy: -14.451
flat angles C4'-P-C4' energy: -19.247
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -20.791
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -196.604403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.604403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.957695 (E_RNA)
where:
Base-Base interactions energy: -132.260
where: short stacking energy: -52.786
Base-Backbone interact. energy: -0.418
local terms energy: -69.605151
where:
bonds (distance) C4'-P energy: -13.288
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -12.169
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -13.364
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -198.162777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.162777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.832487 (E_RNA)
where:
Base-Base interactions energy: -138.495
where: short stacking energy: -62.274
Base-Backbone interact. energy: -0.584
local terms energy: -63.174015
where:
bonds (distance) C4'-P energy: -8.835
bonds (distance) P-C4' energy: -15.679
flat angles C4'-P-C4' energy: -14.249
flat angles P-C4'-P energy: -8.616
tors. eta vs tors. theta energy: -15.796
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -172.826349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.826349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.380298 (E_RNA)
where:
Base-Base interactions energy: -109.286
where: short stacking energy: -29.948
Base-Backbone interact. energy: -1.103
local terms energy: -62.991341
where:
bonds (distance) C4'-P energy: -13.195
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -9.972
flat angles P-C4'-P energy: -12.840
tors. eta vs tors. theta energy: -9.190
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -204.725019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.725019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.941409 (E_RNA)
where:
Base-Base interactions energy: -139.387
where: short stacking energy: -52.823
Base-Backbone interact. energy: -0.118
local terms energy: -65.829408
where:
bonds (distance) C4'-P energy: -13.031
bonds (distance) P-C4' energy: -13.038
flat angles C4'-P-C4' energy: -18.237
flat angles P-C4'-P energy: -6.308
tors. eta vs tors. theta energy: -15.215
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -129.874466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.874466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.851901 (E_RNA)
where:
Base-Base interactions energy: -79.560
where: short stacking energy: -33.423
Base-Backbone interact. energy: -0.139
local terms energy: -57.917149
where:
bonds (distance) C4'-P energy: -13.298
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -16.330
flat angles P-C4'-P energy: -7.326
tors. eta vs tors. theta energy: -8.625
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -129.470843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.470843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.612815 (E_RNA)
where:
Base-Base interactions energy: -81.246
where: short stacking energy: -37.881
Base-Backbone interact. energy: -0.265
local terms energy: -63.101429
where:
bonds (distance) C4'-P energy: -15.218
bonds (distance) P-C4' energy: -15.840
flat angles C4'-P-C4' energy: -16.627
flat angles P-C4'-P energy: -7.152
tors. eta vs tors. theta energy: -8.265
Dist. restrs. and SS energy: 15.142 (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: 4
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -115.381492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.381492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.884002 (E_RNA)
where:
Base-Base interactions energy: -70.179
where: short stacking energy: -32.517
Base-Backbone interact. energy: -0.980
local terms energy: -57.479480
where:
bonds (distance) C4'-P energy: -9.478
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -13.041
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -8.624
Dist. restrs. and SS energy: 11.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -242.526232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.526232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.983122 (E_RNA)
where:
Base-Base interactions energy: -159.856
where: short stacking energy: -72.771
Base-Backbone interact. energy: -0.264
local terms energy: -83.145801
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -18.772
flat angles P-C4'-P energy: -12.312
tors. eta vs tors. theta energy: -21.540
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -201.436768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.436768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.736222 (E_RNA)
where:
Base-Base interactions energy: -130.399
where: short stacking energy: -57.061
Base-Backbone interact. energy: -0.158
local terms energy: -75.652606
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -18.573
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -10.789
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -198.091027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.630941 (E_RNA)
where:
Base-Base interactions energy: -128.940
where: short stacking energy: -50.469
Base-Backbone interact. energy: -0.856
local terms energy: -70.106517
where:
bonds (distance) C4'-P energy: -17.863
bonds (distance) P-C4' energy: -19.151
flat angles C4'-P-C4' energy: -13.334
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -12.128
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -174.466018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.466018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.969625 (E_RNA)
where:
Base-Base interactions energy: -118.280
where: short stacking energy: -38.931
Base-Backbone interact. energy: -0.948
local terms energy: -56.741063
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -13.388
flat angles C4'-P-C4' energy: -17.493
flat angles P-C4'-P energy: -2.392
tors. eta vs tors. theta energy: -9.163
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -206.370607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.370607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.727220 (E_RNA)
where:
Base-Base interactions energy: -140.340
where: short stacking energy: -58.263
Base-Backbone interact. energy: -0.187
local terms energy: -66.892229
where:
bonds (distance) C4'-P energy: -10.108
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -8.517
tors. eta vs tors. theta energy: -14.191
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -146.341840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.341840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.708092 (E_RNA)
where:
Base-Base interactions energy: -93.218
where: short stacking energy: -34.014
Base-Backbone interact. energy: -0.203
local terms energy: -57.377556
where:
bonds (distance) C4'-P energy: -16.298
bonds (distance) P-C4' energy: -13.750
flat angles C4'-P-C4' energy: -12.546
flat angles P-C4'-P energy: -11.154
tors. eta vs tors. theta energy: -3.629
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -153.151574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.151574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.038148 (E_RNA)
where:
Base-Base interactions energy: -92.491
where: short stacking energy: -34.245
Base-Backbone interact. energy: -0.253
local terms energy: -64.899561
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -18.426
flat angles C4'-P-C4' energy: -15.054
flat angles P-C4'-P energy: -8.901
tors. eta vs tors. theta energy: -8.060
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -144.247157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.593791 (E_RNA)
where:
Base-Base interactions energy: -91.523
where: short stacking energy: -36.631
Base-Backbone interact. energy: -0.611
local terms energy: -57.459116
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -12.366
flat angles C4'-P-C4' energy: -13.706
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -5.513
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -235.117280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.117280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.351168 (E_RNA)
where:
Base-Base interactions energy: -151.272
where: short stacking energy: -64.166
Base-Backbone interact. energy: -0.420
local terms energy: -85.057514
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -15.388
flat angles P-C4'-P energy: -10.229
tors. eta vs tors. theta energy: -21.663
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -207.794585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.794585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.730493 (E_RNA)
where:
Base-Base interactions energy: -127.721
where: short stacking energy: -47.289
Base-Backbone interact. energy: -0.809
local terms energy: -81.901948
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -18.116
flat angles P-C4'-P energy: -11.937
tors. eta vs tors. theta energy: -13.899
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -210.044890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.044890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.027681 (E_RNA)
where:
Base-Base interactions energy: -130.364
where: short stacking energy: -54.534
Base-Backbone interact. energy: -0.056
local terms energy: -83.607405
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -16.891
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -16.598
Dist. restrs. and SS energy: 3.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -213.989895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.989895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.381852 (E_RNA)
where:
Base-Base interactions energy: -146.615
where: short stacking energy: -64.466
Base-Backbone interact. energy: -0.301
local terms energy: -67.466247
where:
bonds (distance) C4'-P energy: -6.161
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -15.841
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -18.040
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -185.339986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.339986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.743210 (E_RNA)
where:
Base-Base interactions energy: -115.218
where: short stacking energy: -38.569
Base-Backbone interact. energy: 1.449
local terms energy: -71.974830
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -15.819
flat angles C4'-P-C4' energy: -16.114
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -12.058
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -158.281105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.199637 (E_RNA)
where:
Base-Base interactions energy: -110.483
where: short stacking energy: -41.368
Base-Backbone interact. energy: -0.102
local terms energy: -50.791843
where:
bonds (distance) C4'-P energy: -13.074
bonds (distance) P-C4' energy: -16.876
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -5.248
tors. eta vs tors. theta energy: -2.367
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -127.411326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.411326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.628561 (E_RNA)
where:
Base-Base interactions energy: -80.874
where: short stacking energy: -27.318
Base-Backbone interact. energy: -0.295
local terms energy: -56.912736
where:
bonds (distance) C4'-P energy: -10.352
bonds (distance) P-C4' energy: -18.830
flat angles C4'-P-C4' energy: -14.130
flat angles P-C4'-P energy: -7.797
tors. eta vs tors. theta energy: -5.804
Dist. restrs. and SS energy: 9.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -114.340335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.400357 (E_RNA)
where:
Base-Base interactions energy: -71.157
where: short stacking energy: -32.461
Base-Backbone interact. energy: -1.483
local terms energy: -49.760881
where:
bonds (distance) C4'-P energy: -11.648
bonds (distance) P-C4' energy: -10.266
flat angles C4'-P-C4' energy: -13.071
flat angles P-C4'-P energy: -8.545
tors. eta vs tors. theta energy: -6.231
Dist. restrs. and SS energy: 8.060 (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: 6
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -213.504451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.986438 (E_RNA)
where:
Base-Base interactions energy: -136.010
where: short stacking energy: -48.879
Base-Backbone interact. energy: -0.926
local terms energy: -77.296869
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -14.360
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -15.172
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -232.920484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.920484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.398872 (E_RNA)
where:
Base-Base interactions energy: -154.679
where: short stacking energy: -62.484
Base-Backbone interact. energy: -0.431
local terms energy: -78.289441
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -19.475
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: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -202.930163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.930163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.111051 (E_RNA)
where:
Base-Base interactions energy: -136.400
where: short stacking energy: -53.883
Base-Backbone interact. energy: -0.066
local terms energy: -69.644778
where:
bonds (distance) C4'-P energy: -15.112
bonds (distance) P-C4' energy: -10.831
flat angles C4'-P-C4' energy: -14.828
flat angles P-C4'-P energy: -12.533
tors. eta vs tors. theta energy: -16.340
Dist. restrs. and SS energy: 3.181 (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: 2
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -211.370242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.370242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.768812 (E_RNA)
where:
Base-Base interactions energy: -131.999
where: short stacking energy: -57.983
Base-Backbone interact. energy: -0.165
local terms energy: -80.580569
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -15.957
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -13.236
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -169.956136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.956136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.487751 (E_RNA)
where:
Base-Base interactions energy: -112.961
where: short stacking energy: -32.493
Base-Backbone interact. energy: -0.136
local terms energy: -60.241238
where:
bonds (distance) C4'-P energy: -10.686
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -3.432
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -188.160587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.160587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.372270 (E_RNA)
where:
Base-Base interactions energy: -130.265
where: short stacking energy: -47.157
Base-Backbone interact. energy: 0.142
local terms energy: -58.248941
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -14.331
flat angles C4'-P-C4' energy: -14.964
flat angles P-C4'-P energy: -5.300
tors. eta vs tors. theta energy: -8.619
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: 4
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -114.618200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.618200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.521055 (E_RNA)
where:
Base-Base interactions energy: -80.006
where: short stacking energy: -28.815
Base-Backbone interact. energy: -0.534
local terms energy: -44.979643
where:
bonds (distance) C4'-P energy: -9.688
bonds (distance) P-C4' energy: -13.808
flat angles C4'-P-C4' energy: -10.529
flat angles P-C4'-P energy: -6.642
tors. eta vs tors. theta energy: -4.313
Dist. restrs. and SS energy: 8.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -112.619539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.619539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.477054 (E_RNA)
where:
Base-Base interactions energy: -74.247
where: short stacking energy: -31.791
Base-Backbone interact. energy: -0.432
local terms energy: -46.006793
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -9.394
flat angles C4'-P-C4' energy: -7.529
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -3.657
Dist. restrs. and SS energy: 7.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -212.835713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.835713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.369363 (E_RNA)
where:
Base-Base interactions energy: -138.485
where: short stacking energy: -53.277
Base-Backbone interact. energy: 0.329
local terms energy: -75.502422
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -12.843
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -16.578
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -239.823506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.050698 (E_RNA)
where:
Base-Base interactions energy: -152.585
where: short stacking energy: -67.463
Base-Backbone interact. energy: -0.226
local terms energy: -87.262093
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -15.367
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -13.888
tors. eta vs tors. theta energy: -21.946
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -199.661517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.661517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.754060 (E_RNA)
where:
Base-Base interactions energy: -126.907
where: short stacking energy: -49.415
Base-Backbone interact. energy: -0.091
local terms energy: -76.932190
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -16.716
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -11.809
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -213.553337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.553337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.601318 (E_RNA)
where:
Base-Base interactions energy: -130.482
where: short stacking energy: -55.048
Base-Backbone interact. energy: -0.095
local terms energy: -83.024682
where:
bonds (distance) C4'-P energy: -17.622
bonds (distance) P-C4' energy: -16.910
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -18.276
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -144.062431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.418762 (E_RNA)
where:
Base-Base interactions energy: -100.645
where: short stacking energy: -31.031
Base-Backbone interact. energy: 0.279
local terms energy: -48.396943
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -8.114
flat angles P-C4'-P energy: -5.104
tors. eta vs tors. theta energy: -1.435
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -180.529980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.529980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.926577 (E_RNA)
where:
Base-Base interactions energy: -124.543
where: short stacking energy: -45.405
Base-Backbone interact. energy: 1.174
local terms energy: -57.557676
where:
bonds (distance) C4'-P energy: -12.524
bonds (distance) P-C4' energy: -19.709
flat angles C4'-P-C4' energy: -11.618
flat angles P-C4'-P energy: -4.363
tors. eta vs tors. theta energy: -9.343
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: 111
Temperature: 1.285714
Total energy: -100.218209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.218209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.450860 (E_RNA)
where:
Base-Base interactions energy: -59.056
where: short stacking energy: -27.214
Base-Backbone interact. energy: 0.327
local terms energy: -51.722740
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -17.348
flat angles C4'-P-C4' energy: -8.323
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -2.331
Dist. restrs. and SS energy: 10.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -116.972437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.487752 (E_RNA)
where:
Base-Base interactions energy: -76.645
where: short stacking energy: -34.337
Base-Backbone interact. energy: -0.187
local terms energy: -51.655984
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -9.039
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -4.454
Dist. restrs. and SS energy: 11.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -242.039512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.039512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.658126 (E_RNA)
where:
Base-Base interactions energy: -154.702
where: short stacking energy: -70.968
Base-Backbone interact. energy: -0.328
local terms energy: -87.627905
where:
bonds (distance) C4'-P energy: -17.563
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -17.909
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -23.843
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -217.530069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.530069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.778915 (E_RNA)
where:
Base-Base interactions energy: -142.419
where: short stacking energy: -59.081
Base-Backbone interact. energy: 4.189
local terms energy: -81.785968
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -15.018
flat angles C4'-P-C4' energy: -16.376
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -17.207
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -226.841587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.841587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.912532 (E_RNA)
where:
Base-Base interactions energy: -146.529
where: short stacking energy: -60.445
Base-Backbone interact. energy: -0.420
local terms energy: -80.419230
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -15.408
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -16.932
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -185.075291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.282703 (E_RNA)
where:
Base-Base interactions energy: -120.148
where: short stacking energy: -53.778
Base-Backbone interact. energy: -0.040
local terms energy: -72.147662
where:
bonds (distance) C4'-P energy: -15.055
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -16.851
flat angles P-C4'-P energy: -7.692
tors. eta vs tors. theta energy: -15.347
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -191.672090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.672090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.235476 (E_RNA)
where:
Base-Base interactions energy: -126.189
where: short stacking energy: -40.350
Base-Backbone interact. energy: -1.288
local terms energy: -65.759312
where:
bonds (distance) C4'-P energy: -15.501
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -9.029
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -151.596321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.557273 (E_RNA)
where:
Base-Base interactions energy: -100.373
where: short stacking energy: -34.474
Base-Backbone interact. energy: -0.176
local terms energy: -53.432828
where:
bonds (distance) C4'-P energy: -13.742
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -13.185
flat angles P-C4'-P energy: -4.916
tors. eta vs tors. theta energy: -7.495
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -105.497276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.497276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.561300 (E_RNA)
where:
Base-Base interactions energy: -65.826
where: short stacking energy: -30.228
Base-Backbone interact. energy: -0.996
local terms energy: -44.739187
where:
bonds (distance) C4'-P energy: -11.204
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -7.497
flat angles P-C4'-P energy: -3.327
tors. eta vs tors. theta energy: -6.509
Dist. restrs. and SS energy: 6.064 (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: 112
Temperature: 1.350000
Total energy: -122.722359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.722359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.903100 (E_RNA)
where:
Base-Base interactions energy: -88.401
where: short stacking energy: -34.645
Base-Backbone interact. energy: 2.173
local terms energy: -40.674550
where:
bonds (distance) C4'-P energy: -10.943
bonds (distance) P-C4' energy: -13.254
flat angles C4'-P-C4' energy: -11.646
flat angles P-C4'-P energy: -0.461
tors. eta vs tors. theta energy: -4.370
Dist. restrs. and SS energy: 4.181 (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: 5
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -247.441466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.503262 (E_RNA)
where:
Base-Base interactions energy: -162.196
where: short stacking energy: -75.131
Base-Backbone interact. energy: -0.406
local terms energy: -85.470191
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -15.156
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -24.295
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -217.300842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.300842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.406802 (E_RNA)
where:
Base-Base interactions energy: -136.714
where: short stacking energy: -57.039
Base-Backbone interact. energy: -0.163
local terms energy: -81.183016
where:
bonds (distance) C4'-P energy: -17.701
bonds (distance) P-C4' energy: -19.475
flat angles C4'-P-C4' energy: -14.412
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -17.294
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -215.834770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.834770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.068627 (E_RNA)
where:
Base-Base interactions energy: -143.444
where: short stacking energy: -58.879
Base-Backbone interact. energy: -0.796
local terms energy: -71.828625
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -16.120
flat angles C4'-P-C4' energy: -20.605
flat angles P-C4'-P energy: -8.890
tors. eta vs tors. theta energy: -12.024
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: 7
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -199.680443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.680443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.706104 (E_RNA)
where:
Base-Base interactions energy: -132.099
where: short stacking energy: -44.798
Base-Backbone interact. energy: -1.199
local terms energy: -67.001333
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -14.113
flat angles C4'-P-C4' energy: -12.040
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -13.818
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -184.823949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.823949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.848163 (E_RNA)
where:
Base-Base interactions energy: -124.683
where: short stacking energy: -47.033
Base-Backbone interact. energy: -0.070
local terms energy: -64.584852
where:
bonds (distance) C4'-P energy: -17.726
bonds (distance) P-C4' energy: -12.899
flat angles C4'-P-C4' energy: -12.160
flat angles P-C4'-P energy: -7.462
tors. eta vs tors. theta energy: -14.339
Dist. restrs. and SS energy: 4.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -117.953713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.499089 (E_RNA)
where:
Base-Base interactions energy: -77.098
where: short stacking energy: -27.119
Base-Backbone interact. energy: 1.974
local terms energy: -49.774213
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -1.324
tors. eta vs tors. theta energy: 0.987
Dist. restrs. and SS energy: 5.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -133.343551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.343551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.194284 (E_RNA)
where:
Base-Base interactions energy: -84.223
where: short stacking energy: -20.559
Base-Backbone interact. energy: 2.458
local terms energy: -61.428697
where:
bonds (distance) C4'-P energy: -13.431
bonds (distance) P-C4' energy: -15.963
flat angles C4'-P-C4' energy: -12.293
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -5.869
Dist. restrs. and SS energy: 9.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -140.016346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.016346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.913657 (E_RNA)
where:
Base-Base interactions energy: -89.458
where: short stacking energy: -37.987
Base-Backbone interact. energy: 2.451
local terms energy: -64.906974
where:
bonds (distance) C4'-P energy: -10.691
bonds (distance) P-C4' energy: -15.650
flat angles C4'-P-C4' energy: -15.482
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -9.018
Dist. restrs. and SS energy: 11.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -244.133810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.540580 (E_RNA)
where:
Base-Base interactions energy: -164.971
where: short stacking energy: -78.130
Base-Backbone interact. energy: -0.295
local terms energy: -81.630443
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -18.019
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -20.602
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -217.320787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.320787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.458181 (E_RNA)
where:
Base-Base interactions energy: -145.653
where: short stacking energy: -61.867
Base-Backbone interact. energy: -0.352
local terms energy: -72.896615
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -14.033
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -9.618
tors. eta vs tors. theta energy: -18.392
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -205.281665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.281665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.420301 (E_RNA)
where:
Base-Base interactions energy: -136.457
where: short stacking energy: -55.065
Base-Backbone interact. energy: -1.054
local terms energy: -69.521492
where:
bonds (distance) C4'-P energy: -11.638
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -12.008
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -180.424674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.424674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.857918 (E_RNA)
where:
Base-Base interactions energy: -132.140
where: short stacking energy: -54.855
Base-Backbone interact. energy: 1.098
local terms energy: -50.108713
where:
bonds (distance) C4'-P energy: -5.539
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -5.977
flat angles P-C4'-P energy: -6.757
tors. eta vs tors. theta energy: -11.858
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -210.918069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.867874 (E_RNA)
where:
Base-Base interactions energy: -141.977
where: short stacking energy: -58.691
Base-Backbone interact. energy: -0.831
local terms energy: -74.524149
where:
bonds (distance) C4'-P energy: -15.217
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -17.376
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -135.000493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.000493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.091555 (E_RNA)
where:
Base-Base interactions energy: -94.199
where: short stacking energy: -27.648
Base-Backbone interact. energy: -0.099
local terms energy: -46.793252
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -12.290
flat angles C4'-P-C4' energy: -5.675
flat angles P-C4'-P energy: -7.622
tors. eta vs tors. theta energy: -4.815
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -124.393307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.393307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.056497 (E_RNA)
where:
Base-Base interactions energy: -79.509
where: short stacking energy: -28.054
Base-Backbone interact. energy: -0.381
local terms energy: -51.165959
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -6.516
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -1.030
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -113.885902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.885902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.436729 (E_RNA)
where:
Base-Base interactions energy: -81.438
where: short stacking energy: -18.432
Base-Backbone interact. energy: 0.130
local terms energy: -39.336589
where:
bonds (distance) C4'-P energy: -9.183
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -9.908
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -0.637
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -241.561463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.561463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.195082 (E_RNA)
where:
Base-Base interactions energy: -154.489
where: short stacking energy: -70.337
Base-Backbone interact. energy: -0.009
local terms energy: -89.391840
where:
bonds (distance) C4'-P energy: -17.818
bonds (distance) P-C4' energy: -19.186
flat angles C4'-P-C4' energy: -18.425
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -19.594
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -219.326123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.326123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.389665 (E_RNA)
where:
Base-Base interactions energy: -144.331
where: short stacking energy: -60.972
Base-Backbone interact. energy: -0.291
local terms energy: -75.490459
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -12.019
flat angles C4'-P-C4' energy: -18.410
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -15.394
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -209.231449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.231449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.283351 (E_RNA)
where:
Base-Base interactions energy: -135.018
where: short stacking energy: -46.728
Base-Backbone interact. energy: -0.747
local terms energy: -73.620461
where:
bonds (distance) C4'-P energy: -13.509
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -12.597
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -14.218
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -203.939578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.939578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.499181 (E_RNA)
where:
Base-Base interactions energy: -130.033
where: short stacking energy: -50.470
Base-Backbone interact. energy: -0.304
local terms energy: -80.162547
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -18.071
flat angles P-C4'-P energy: -8.312
tors. eta vs tors. theta energy: -18.306
Dist. restrs. and SS energy: 6.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -187.067196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.067196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.564438 (E_RNA)
where:
Base-Base interactions energy: -129.501
where: short stacking energy: -54.197
Base-Backbone interact. energy: -1.453
local terms energy: -57.223793
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -9.946
flat angles C4'-P-C4' energy: -13.275
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -11.576
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -152.560550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.560550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.739316 (E_RNA)
where:
Base-Base interactions energy: -95.214
where: short stacking energy: -37.870
Base-Backbone interact. energy: -0.265
local terms energy: -61.259778
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -12.632
flat angles P-C4'-P energy: -9.896
tors. eta vs tors. theta energy: -4.860
Dist. restrs. and SS energy: 4.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -124.178163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.178163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.695020 (E_RNA)
where:
Base-Base interactions energy: -75.910
where: short stacking energy: -29.411
Base-Backbone interact. energy: 0.744
local terms energy: -53.529468
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -11.468
flat angles C4'-P-C4' energy: -11.490
flat angles P-C4'-P energy: -7.011
tors. eta vs tors. theta energy: -6.706
Dist. restrs. and SS energy: 4.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -140.331639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.331639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.804306 (E_RNA)
where:
Base-Base interactions energy: -87.024
where: short stacking energy: -24.225
Base-Backbone interact. energy: -0.180
local terms energy: -56.600539
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -16.894
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -3.636
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -247.775219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.775219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.902969 (E_RNA)
where:
Base-Base interactions energy: -166.956
where: short stacking energy: -79.706
Base-Backbone interact. energy: -0.301
local terms energy: -81.197282
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -23.611
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -213.398617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.884482 (E_RNA)
where:
Base-Base interactions energy: -134.989
where: short stacking energy: -59.602
Base-Backbone interact. energy: -0.294
local terms energy: -79.677522
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -18.841
flat angles C4'-P-C4' energy: -15.705
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -18.313
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -206.253613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.253613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.874778 (E_RNA)
where:
Base-Base interactions energy: -133.761
where: short stacking energy: -55.711
Base-Backbone interact. energy: -0.007
local terms energy: -77.627486
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -19.982
flat angles P-C4'-P energy: -8.119
tors. eta vs tors. theta energy: -17.768
Dist. restrs. and SS energy: 3.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -195.405391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.510308 (E_RNA)
where:
Base-Base interactions energy: -133.592
where: short stacking energy: -48.379
Base-Backbone interact. energy: -0.642
local terms energy: -61.275610
where:
bonds (distance) C4'-P energy: -11.894
bonds (distance) P-C4' energy: -12.209
flat angles C4'-P-C4' energy: -13.366
flat angles P-C4'-P energy: -12.510
tors. eta vs tors. theta energy: -11.297
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: 7
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -198.043581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.043581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.231950 (E_RNA)
where:
Base-Base interactions energy: -132.728
where: short stacking energy: -51.829
Base-Backbone interact. energy: -1.182
local terms energy: -64.321902
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -16.364
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -11.091
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: 116
Temperature: 1.221429
Total energy: -151.422349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.422349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.686150 (E_RNA)
where:
Base-Base interactions energy: -107.262
where: short stacking energy: -38.706
Base-Backbone interact. energy: -0.576
local terms energy: -46.848719
where:
bonds (distance) C4'-P energy: -6.580
bonds (distance) P-C4' energy: -7.579
flat angles C4'-P-C4' energy: -12.098
flat angles P-C4'-P energy: -12.114
tors. eta vs tors. theta energy: -8.478
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -116.293052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.293052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.672401 (E_RNA)
where:
Base-Base interactions energy: -69.286
where: short stacking energy: -23.963
Base-Backbone interact. energy: -0.318
local terms energy: -58.465958
where:
bonds (distance) C4'-P energy: -16.465
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -11.583
flat angles P-C4'-P energy: -7.646
tors. eta vs tors. theta energy: -3.138
Dist. restrs. and SS energy: 10.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -143.991624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.991624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.249809 (E_RNA)
where:
Base-Base interactions energy: -98.457
where: short stacking energy: -28.606
Base-Backbone interact. energy: -0.201
local terms energy: -52.163894
where:
bonds (distance) C4'-P energy: -12.554
bonds (distance) P-C4' energy: -12.861
flat angles C4'-P-C4' energy: -13.620
flat angles P-C4'-P energy: -6.372
tors. eta vs tors. theta energy: -6.757
Dist. restrs. and SS energy: 3.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -244.613041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.613041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.866208 (E_RNA)
where:
Base-Base interactions energy: -162.885
where: short stacking energy: -71.865
Base-Backbone interact. energy: -0.354
local terms energy: -82.832142
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -17.637
flat angles C4'-P-C4' energy: -18.176
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -21.377
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -219.253704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.540729 (E_RNA)
where:
Base-Base interactions energy: -153.812
where: short stacking energy: -69.772
Base-Backbone interact. energy: 0.230
local terms energy: -66.128429
where:
bonds (distance) C4'-P energy: -7.395
bonds (distance) P-C4' energy: -15.240
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -7.618
tors. eta vs tors. theta energy: -19.697
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -207.591205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.591205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.482139 (E_RNA)
where:
Base-Base interactions energy: -140.706
where: short stacking energy: -57.518
Base-Backbone interact. energy: -0.232
local terms energy: -70.709282
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -15.529
flat angles P-C4'-P energy: -8.402
tors. eta vs tors. theta energy: -13.203
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -186.512521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.512521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.006800 (E_RNA)
where:
Base-Base interactions energy: -122.133
where: short stacking energy: -48.219
Base-Backbone interact. energy: -0.653
local terms energy: -64.221004
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -10.669
flat angles C4'-P-C4' energy: -13.772
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -11.256
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -187.814666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.814666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.140779 (E_RNA)
where:
Base-Base interactions energy: -122.354
where: short stacking energy: -42.222
Base-Backbone interact. energy: -0.824
local terms energy: -65.416387
where:
bonds (distance) C4'-P energy: -12.347
bonds (distance) P-C4' energy: -13.144
flat angles C4'-P-C4' energy: -14.211
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -11.547
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -155.691354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.691354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.001582 (E_RNA)
where:
Base-Base interactions energy: -103.097
where: short stacking energy: -40.750
Base-Backbone interact. energy: -0.007
local terms energy: -58.769909
where:
bonds (distance) C4'-P energy: -10.020
bonds (distance) P-C4' energy: -16.274
flat angles C4'-P-C4' energy: -13.343
flat angles P-C4'-P energy: -6.189
tors. eta vs tors. theta energy: -12.945
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -110.607895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.607895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.894489 (E_RNA)
where:
Base-Base interactions energy: -65.661
where: short stacking energy: -24.623
Base-Backbone interact. energy: -0.993
local terms energy: -53.240357
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -15.891
flat angles P-C4'-P energy: -8.032
tors. eta vs tors. theta energy: 0.702
Dist. restrs. and SS energy: 9.287 (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: 1
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -139.538089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.538089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.782659 (E_RNA)
where:
Base-Base interactions energy: -99.020
where: short stacking energy: -30.311
Base-Backbone interact. energy: -0.416
local terms energy: -43.347049
where:
bonds (distance) C4'-P energy: -11.267
bonds (distance) P-C4' energy: -13.491
flat angles C4'-P-C4' energy: -12.458
flat angles P-C4'-P energy: -1.898
tors. eta vs tors. theta energy: -4.234
Dist. restrs. and SS energy: 3.245 (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: 118
Temperature: 0.900000
Total energy: -242.470567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.470567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.230002 (E_RNA)
where:
Base-Base interactions energy: -155.804
where: short stacking energy: -70.547
Base-Backbone interact. energy: -0.498
local terms energy: -88.413294
where:
bonds (distance) C4'-P energy: -18.852
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -18.065
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -18.181
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -229.349816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.349816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.584172 (E_RNA)
where:
Base-Base interactions energy: -152.919
where: short stacking energy: -64.860
Base-Backbone interact. energy: -0.486
local terms energy: -78.601425
where:
bonds (distance) C4'-P energy: -10.746
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -18.828
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -21.245
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -189.645725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.645725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.868819 (E_RNA)
where:
Base-Base interactions energy: -131.176
where: short stacking energy: -43.036
Base-Backbone interact. energy: -0.991
local terms energy: -57.702254
where:
bonds (distance) C4'-P energy: -7.840
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -14.090
flat angles P-C4'-P energy: -8.507
tors. eta vs tors. theta energy: -9.722
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: 8
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -189.559011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.559011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.862033 (E_RNA)
where:
Base-Base interactions energy: -136.695
where: short stacking energy: -55.564
Base-Backbone interact. energy: -0.105
local terms energy: -60.732609
where:
bonds (distance) C4'-P energy: -13.100
bonds (distance) P-C4' energy: -11.403
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -8.537
tors. eta vs tors. theta energy: -12.254
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.671 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -191.314356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.314356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.565530 (E_RNA)
where:
Base-Base interactions energy: -129.465
where: short stacking energy: -48.635
Base-Backbone interact. energy: -1.615
local terms energy: -60.485917
where:
bonds (distance) C4'-P energy: -10.854
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -9.609
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -12.072
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -156.205383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.205383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.948075 (E_RNA)
where:
Base-Base interactions energy: -113.302
where: short stacking energy: -38.788
Base-Backbone interact. energy: -0.360
local terms energy: -54.199088
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -9.435
flat angles C4'-P-C4' energy: -12.085
flat angles P-C4'-P energy: -4.489
tors. eta vs tors. theta energy: -13.581
Dist. restrs. and SS energy: 7.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -146.412461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.412461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.069557 (E_RNA)
where:
Base-Base interactions energy: -112.164
where: short stacking energy: -30.980
Base-Backbone interact. energy: 0.862
local terms energy: -41.086022
where:
bonds (distance) C4'-P energy: 0.275
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -6.863
flat angles P-C4'-P energy: -10.380
tors. eta vs tors. theta energy: -4.383
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -104.775319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.775319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.573746 (E_RNA)
where:
Base-Base interactions energy: -65.303
where: short stacking energy: -28.911
Base-Backbone interact. energy: -0.756
local terms energy: -47.514395
where:
bonds (distance) C4'-P energy: -11.006
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -13.717
flat angles P-C4'-P energy: -3.624
tors. eta vs tors. theta energy: -0.196
Dist. restrs. and SS energy: 8.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -243.435964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.435964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.651258 (E_RNA)
where:
Base-Base interactions energy: -158.269
where: short stacking energy: -70.135
Base-Backbone interact. energy: -0.234
local terms energy: -85.379945
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -18.914
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -20.438
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -198.327609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.399617 (E_RNA)
where:
Base-Base interactions energy: -133.195
where: short stacking energy: -45.622
Base-Backbone interact. energy: -0.759
local terms energy: -66.446080
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -15.702
flat angles C4'-P-C4' energy: -15.607
flat angles P-C4'-P energy: -13.307
tors. eta vs tors. theta energy: -6.216
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -226.501494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.501494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.844936 (E_RNA)
where:
Base-Base interactions energy: -153.927
where: short stacking energy: -70.692
Base-Backbone interact. energy: -0.400
local terms energy: -75.227079
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -18.127
flat angles P-C4'-P energy: -6.039
tors. eta vs tors. theta energy: -20.725
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -195.499295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.499295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.911049 (E_RNA)
where:
Base-Base interactions energy: -137.738
where: short stacking energy: -54.115
Base-Backbone interact. energy: 1.146
local terms energy: -59.318286
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -7.749
flat angles P-C4'-P energy: -7.199
tors. eta vs tors. theta energy: -12.665
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -181.662072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.662072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.771532 (E_RNA)
where:
Base-Base interactions energy: -116.924
where: short stacking energy: -37.802
Base-Backbone interact. energy: 0.510
local terms energy: -68.455230
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -16.373
flat angles C4'-P-C4' energy: -15.065
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -11.618
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -157.059155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.059155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.615245 (E_RNA)
where:
Base-Base interactions energy: -99.125
where: short stacking energy: -41.489
Base-Backbone interact. energy: -0.379
local terms energy: -62.187523
where:
bonds (distance) C4'-P energy: -11.454
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -10.146
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -11.935
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -137.495475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.495475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.660692 (E_RNA)
where:
Base-Base interactions energy: -97.851
where: short stacking energy: -32.497
Base-Backbone interact. energy: -0.108
local terms energy: -48.529990
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -12.256
flat angles P-C4'-P energy: -5.241
tors. eta vs tors. theta energy: -3.405
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -120.271729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.271729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.263094 (E_RNA)
where:
Base-Base interactions energy: -71.733
where: short stacking energy: -29.369
Base-Backbone interact. energy: -0.755
local terms energy: -57.493863
where:
bonds (distance) C4'-P energy: -10.112
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -16.670
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -6.375
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.719 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -199.278063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.278063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.591054 (E_RNA)
where:
Base-Base interactions energy: -130.611
where: short stacking energy: -46.362
Base-Backbone interact. energy: -1.422
local terms energy: -67.558235
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -11.976
flat angles P-C4'-P energy: -7.920
tors. eta vs tors. theta energy: -10.299
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: 2
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -233.281238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.281238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.337553 (E_RNA)
where:
Base-Base interactions energy: -155.370
where: short stacking energy: -63.446
Base-Backbone interact. energy: -0.665
local terms energy: -80.855326
where:
bonds (distance) C4'-P energy: -11.370
bonds (distance) P-C4' energy: -18.768
flat angles C4'-P-C4' energy: -15.250
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -23.095
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -236.233242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.242309 (E_RNA)
where:
Base-Base interactions energy: -159.208
where: short stacking energy: -70.173
Base-Backbone interact. energy: -0.340
local terms energy: -76.695015
where:
bonds (distance) C4'-P energy: -13.075
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -19.185
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: 7
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -186.623120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.623120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.183293 (E_RNA)
where:
Base-Base interactions energy: -125.954
where: short stacking energy: -43.216
Base-Backbone interact. energy: -1.809
local terms energy: -59.420445
where:
bonds (distance) C4'-P energy: -12.194
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -12.949
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -178.349157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.349157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.778426 (E_RNA)
where:
Base-Base interactions energy: -118.270
where: short stacking energy: -49.073
Base-Backbone interact. energy: -0.203
local terms energy: -62.647965
where:
bonds (distance) C4'-P energy: -12.635
bonds (distance) P-C4' energy: -12.069
flat angles C4'-P-C4' energy: -13.516
flat angles P-C4'-P energy: -6.706
tors. eta vs tors. theta energy: -17.722
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -180.250908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.250908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.521900 (E_RNA)
where:
Base-Base interactions energy: -121.570
where: short stacking energy: -41.401
Base-Backbone interact. energy: -0.410
local terms energy: -61.873248
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -134.205483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.205483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.267472 (E_RNA)
where:
Base-Base interactions energy: -88.319
where: short stacking energy: -30.800
Base-Backbone interact. energy: -0.816
local terms energy: -50.558212
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -10.962
flat angles C4'-P-C4' energy: -10.653
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -2.072
Dist. restrs. and SS energy: 4.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -136.767466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.767466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.175739 (E_RNA)
where:
Base-Base interactions energy: -92.596
where: short stacking energy: -29.305
Base-Backbone interact. energy: 0.121
local terms energy: -52.379036
where:
bonds (distance) C4'-P energy: -10.634
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -16.742
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: 1.388
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -215.101947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.101947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.379227 (E_RNA)
where:
Base-Base interactions energy: -141.485
where: short stacking energy: -53.576
Base-Backbone interact. energy: -0.525
local terms energy: -73.368848
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -15.883
flat angles C4'-P-C4' energy: -17.832
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -13.336
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -227.042576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.042576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.299125 (E_RNA)
where:
Base-Base interactions energy: -161.351
where: short stacking energy: -73.578
Base-Backbone interact. energy: -0.311
local terms energy: -66.609281
where:
bonds (distance) C4'-P energy: -11.909
bonds (distance) P-C4' energy: -15.930
flat angles C4'-P-C4' energy: -10.412
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -18.416
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -224.224906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.224906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.462797 (E_RNA)
where:
Base-Base interactions energy: -146.780
where: short stacking energy: -63.512
Base-Backbone interact. energy: -0.549
local terms energy: -78.594615
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -16.947
flat angles C4'-P-C4' energy: -18.178
flat angles P-C4'-P energy: -8.964
tors. eta vs tors. theta energy: -19.558
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -188.955621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.955621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.436564 (E_RNA)
where:
Base-Base interactions energy: -118.993
where: short stacking energy: -40.925
Base-Backbone interact. energy: -0.329
local terms energy: -70.114534
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -13.955
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -10.518
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -178.056151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.056151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.552231 (E_RNA)
where:
Base-Base interactions energy: -114.182
where: short stacking energy: -47.714
Base-Backbone interact. energy: -0.365
local terms energy: -67.588060
where:
bonds (distance) C4'-P energy: -14.923
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -16.645
flat angles P-C4'-P energy: -7.315
tors. eta vs tors. theta energy: -10.339
Dist. restrs. and SS energy: 3.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -148.559094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.559094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.631589 (E_RNA)
where:
Base-Base interactions energy: -106.369
where: short stacking energy: -41.811
Base-Backbone interact. energy: 2.588
local terms energy: -48.271170
where:
bonds (distance) C4'-P energy: -10.428
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -3.742
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -6.456
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -156.198151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.198151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.466591 (E_RNA)
where:
Base-Base interactions energy: -94.295
where: short stacking energy: -34.132
Base-Backbone interact. energy: -0.782
local terms energy: -66.470051
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -14.595
flat angles C4'-P-C4' energy: -17.537
flat angles P-C4'-P energy: -7.305
tors. eta vs tors. theta energy: -8.223
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -132.077903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.077903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.476093 (E_RNA)
where:
Base-Base interactions energy: -92.675
where: short stacking energy: -23.602
Base-Backbone interact. energy: -0.653
local terms energy: -46.147795
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -13.162
flat angles P-C4'-P energy: -4.268
tors. eta vs tors. theta energy: -2.056
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -246.548632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.548632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.624909 (E_RNA)
where:
Base-Base interactions energy: -161.502
where: short stacking energy: -73.026
Base-Backbone interact. energy: -0.309
local terms energy: -85.475880
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -17.907
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -21.365
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -202.197238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.197238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.600258 (E_RNA)
where:
Base-Base interactions energy: -131.995
where: short stacking energy: -48.716
Base-Backbone interact. energy: -0.875
local terms energy: -70.730480
where:
bonds (distance) C4'-P energy: -13.003
bonds (distance) P-C4' energy: -16.558
flat angles C4'-P-C4' energy: -13.852
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -13.716
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -219.407552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.470035 (E_RNA)
where:
Base-Base interactions energy: -149.207
where: short stacking energy: -65.755
Base-Backbone interact. energy: -0.577
local terms energy: -69.932826
where:
bonds (distance) C4'-P energy: -8.409
bonds (distance) P-C4' energy: -14.296
flat angles C4'-P-C4' energy: -19.967
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -16.661
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -193.199729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.199729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.231427 (E_RNA)
where:
Base-Base interactions energy: -127.161
where: short stacking energy: -47.972
Base-Backbone interact. energy: 0.057
local terms energy: -67.351575
where:
bonds (distance) C4'-P energy: -14.771
bonds (distance) P-C4' energy: -15.902
flat angles C4'-P-C4' energy: -12.907
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -9.572
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -174.660969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.660969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.208126 (E_RNA)
where:
Base-Base interactions energy: -113.641
where: short stacking energy: -47.545
Base-Backbone interact. energy: -0.158
local terms energy: -65.396582
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -4.467
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -167.115862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.673231 (E_RNA)
where:
Base-Base interactions energy: -111.649
where: short stacking energy: -42.598
Base-Backbone interact. energy: 0.314
local terms energy: -60.385486
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -18.208
flat angles C4'-P-C4' energy: -17.023
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -0.559
Dist. restrs. and SS energy: 4.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -148.084721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.084721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.194134 (E_RNA)
where:
Base-Base interactions energy: -87.667
where: short stacking energy: -32.914
Base-Backbone interact. energy: -0.489
local terms energy: -64.073359
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -16.429
flat angles C4'-P-C4' energy: -16.726
flat angles P-C4'-P energy: -7.028
tors. eta vs tors. theta energy: -10.219
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -117.318782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.318782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.432019 (E_RNA)
where:
Base-Base interactions energy: -68.589
where: short stacking energy: -27.560
Base-Backbone interact. energy: -0.606
local terms energy: -53.622966
where:
bonds (distance) C4'-P energy: -12.245
bonds (distance) P-C4' energy: -15.761
flat angles C4'-P-C4' energy: -13.253
flat angles P-C4'-P energy: -9.674
tors. eta vs tors. theta energy: -2.690
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -249.881936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.881936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.039422 (E_RNA)
where:
Base-Base interactions energy: -165.494
where: short stacking energy: -76.014
Base-Backbone interact. energy: -0.385
local terms energy: -85.223551
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -11.091
tors. eta vs tors. theta energy: -22.449
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -224.192013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.192013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.199717 (E_RNA)
where:
Base-Base interactions energy: -144.474
where: short stacking energy: -61.217
Base-Backbone interact. energy: -0.672
local terms energy: -80.664037
where:
bonds (distance) C4'-P energy: -16.697
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -9.680
tors. eta vs tors. theta energy: -18.167
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -205.599694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.599694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.654137 (E_RNA)
where:
Base-Base interactions energy: -134.923
where: short stacking energy: -46.647
Base-Backbone interact. energy: 2.911
local terms energy: -75.372183
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -13.237
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -196.727170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.727170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.312359 (E_RNA)
where:
Base-Base interactions energy: -138.501
where: short stacking energy: -55.686
Base-Backbone interact. energy: 0.375
local terms energy: -60.186192
where:
bonds (distance) C4'-P energy: -13.873
bonds (distance) P-C4' energy: -10.780
flat angles C4'-P-C4' energy: -15.876
flat angles P-C4'-P energy: -8.501
tors. eta vs tors. theta energy: -11.156
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -167.941187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.247325 (E_RNA)
where:
Base-Base interactions energy: -117.420
where: short stacking energy: -45.930
Base-Backbone interact. energy: -0.490
local terms energy: -58.839824
where:
bonds (distance) C4'-P energy: -11.892
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -9.625
flat angles P-C4'-P energy: -5.930
tors. eta vs tors. theta energy: -15.244
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.503 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -144.501947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.476825 (E_RNA)
where:
Base-Base interactions energy: -96.240
where: short stacking energy: -42.224
Base-Backbone interact. energy: -0.522
local terms energy: -54.601448
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -8.898
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -5.981
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -162.742844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.742844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.979791 (E_RNA)
where:
Base-Base interactions energy: -112.550
where: short stacking energy: -38.310
Base-Backbone interact. energy: -0.165
local terms energy: -54.344151
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -8.159
flat angles C4'-P-C4' energy: -11.487
flat angles P-C4'-P energy: -13.356
tors. eta vs tors. theta energy: -4.941
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -136.411954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.411954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.120831 (E_RNA)
where:
Base-Base interactions energy: -90.702
where: short stacking energy: -40.359
Base-Backbone interact. energy: -0.958
local terms energy: -52.460273
where:
bonds (distance) C4'-P energy: -15.619
bonds (distance) P-C4' energy: -9.191
flat angles C4'-P-C4' energy: -9.287
flat angles P-C4'-P energy: -12.450
tors. eta vs tors. theta energy: -5.914
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -224.549351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.549351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.599031 (E_RNA)
where:
Base-Base interactions energy: -141.021
where: short stacking energy: -66.874
Base-Backbone interact. energy: -0.863
local terms energy: -85.210706
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -14.185
tors. eta vs tors. theta energy: -19.988
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -234.977032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.977032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.012739 (E_RNA)
where:
Base-Base interactions energy: -157.582
where: short stacking energy: -71.183
Base-Backbone interact. energy: -0.379
local terms energy: -77.504788
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -7.658
tors. eta vs tors. theta energy: -23.089
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -204.602271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.048918 (E_RNA)
where:
Base-Base interactions energy: -132.716
where: short stacking energy: -48.680
Base-Backbone interact. energy: -0.834
local terms energy: -72.749455
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -17.008
flat angles P-C4'-P energy: -10.450
tors. eta vs tors. theta energy: -11.522
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -179.946852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.946852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.242294 (E_RNA)
where:
Base-Base interactions energy: -119.492
where: short stacking energy: -47.906
Base-Backbone interact. energy: -0.143
local terms energy: -64.606993
where:
bonds (distance) C4'-P energy: -9.516
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -13.744
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -9.728
Dist. restrs. and SS energy: 4.295 (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: 3
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -175.660786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.660786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.220636 (E_RNA)
where:
Base-Base interactions energy: -115.384
where: short stacking energy: -52.611
Base-Backbone interact. energy: -1.063
local terms energy: -62.773928
where:
bonds (distance) C4'-P energy: -13.855
bonds (distance) P-C4' energy: -12.359
flat angles C4'-P-C4' energy: -14.378
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -15.839
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -162.109343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.543274 (E_RNA)
where:
Base-Base interactions energy: -103.968
where: short stacking energy: -38.849
Base-Backbone interact. energy: -0.375
local terms energy: -65.193132
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -13.581
flat angles C4'-P-C4' energy: -12.263
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -12.897
Dist. restrs. and SS energy: 6.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -143.278306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.278306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.641955 (E_RNA)
where:
Base-Base interactions energy: -83.684
where: short stacking energy: -28.294
Base-Backbone interact. energy: -0.342
local terms energy: -64.615957
where:
bonds (distance) C4'-P energy: -11.904
bonds (distance) P-C4' energy: -13.557
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -7.650
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -137.125701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.125701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.514718 (E_RNA)
where:
Base-Base interactions energy: -93.787
where: short stacking energy: -39.798
Base-Backbone interact. energy: -0.329
local terms energy: -51.965302
where:
bonds (distance) C4'-P energy: -11.064
bonds (distance) P-C4' energy: -15.317
flat angles C4'-P-C4' energy: -11.750
flat angles P-C4'-P energy: -8.870
tors. eta vs tors. theta energy: -4.964
Dist. restrs. and SS energy: 8.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -217.667628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.667628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.798640 (E_RNA)
where:
Base-Base interactions energy: -138.277
where: short stacking energy: -55.361
Base-Backbone interact. energy: -0.034
local terms energy: -80.543086
where:
bonds (distance) C4'-P energy: -15.920
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -14.139
flat angles P-C4'-P energy: -12.815
tors. eta vs tors. theta energy: -20.019
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -228.196569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.196569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.244998 (E_RNA)
where:
Base-Base interactions energy: -149.346
where: short stacking energy: -63.453
Base-Backbone interact. energy: -0.448
local terms energy: -78.450879
where:
bonds (distance) C4'-P energy: -17.066
bonds (distance) P-C4' energy: -20.125
flat angles C4'-P-C4' energy: -15.690
flat angles P-C4'-P energy: -6.097
tors. eta vs tors. theta energy: -19.472
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -215.683727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.683727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.803477 (E_RNA)
where:
Base-Base interactions energy: -149.240
where: short stacking energy: -49.263
Base-Backbone interact. energy: -1.015
local terms energy: -65.624671
where:
bonds (distance) C4'-P energy: -15.202
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -11.595
flat angles P-C4'-P energy: -11.448
tors. eta vs tors. theta energy: -9.825
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -169.041466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.041466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.486153 (E_RNA)
where:
Base-Base interactions energy: -110.558
where: short stacking energy: -41.657
Base-Backbone interact. energy: -0.296
local terms energy: -60.632648
where:
bonds (distance) C4'-P energy: -12.577
bonds (distance) P-C4' energy: -16.932
flat angles C4'-P-C4' energy: -15.772
flat angles P-C4'-P energy: -8.069
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -168.735891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.862627 (E_RNA)
where:
Base-Base interactions energy: -104.004
where: short stacking energy: -37.425
Base-Backbone interact. energy: -0.772
local terms energy: -66.086472
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -15.643
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -6.096
tors. eta vs tors. theta energy: -12.078
Dist. restrs. and SS energy: 2.127 (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: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -160.252091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.340324 (E_RNA)
where:
Base-Base interactions energy: -102.799
where: short stacking energy: -36.347
Base-Backbone interact. energy: -0.277
local terms energy: -65.082561
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: -9.591
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.818 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -135.611031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.611031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.796528 (E_RNA)
where:
Base-Base interactions energy: -92.357
where: short stacking energy: -30.090
Base-Backbone interact. energy: -0.570
local terms energy: -47.490101
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -10.133
flat angles P-C4'-P energy: -3.784
tors. eta vs tors. theta energy: 1.683
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -109.495946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.495946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.469935 (E_RNA)
where:
Base-Base interactions energy: -66.204
where: short stacking energy: -24.379
Base-Backbone interact. energy: -0.443
local terms energy: -52.996748
where:
bonds (distance) C4'-P energy: -13.702
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: -4.753
Dist. restrs. and SS energy: 9.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -230.800222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.800222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.284023 (E_RNA)
where:
Base-Base interactions energy: -150.417
where: short stacking energy: -64.978
Base-Backbone interact. energy: -1.056
local terms energy: -81.602657
where:
bonds (distance) C4'-P energy: -13.053
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -19.349
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -21.869
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -226.474691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.474691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.238047 (E_RNA)
where:
Base-Base interactions energy: -144.771
where: short stacking energy: -65.803
Base-Backbone interact. energy: -0.523
local terms energy: -82.046818
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -18.213
flat angles P-C4'-P energy: -10.149
tors. eta vs tors. theta energy: -18.234
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -194.658084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.846585 (E_RNA)
where:
Base-Base interactions energy: -131.452
where: short stacking energy: -47.685
Base-Backbone interact. energy: -1.117
local terms energy: -62.278547
where:
bonds (distance) C4'-P energy: -15.812
bonds (distance) P-C4' energy: -11.766
flat angles C4'-P-C4' energy: -10.080
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -10.198
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: 7
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -168.291589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.291589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.875176 (E_RNA)
where:
Base-Base interactions energy: -115.453
where: short stacking energy: -36.398
Base-Backbone interact. energy: -1.193
local terms energy: -54.229486
where:
bonds (distance) C4'-P energy: -10.595
bonds (distance) P-C4' energy: -15.380
flat angles C4'-P-C4' energy: -13.148
flat angles P-C4'-P energy: -8.633
tors. eta vs tors. theta energy: -6.473
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -171.743463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.743463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.647802 (E_RNA)
where:
Base-Base interactions energy: -121.453
where: short stacking energy: -37.027
Base-Backbone interact. energy: -0.233
local terms energy: -55.074246
where:
bonds (distance) C4'-P energy: -12.111
bonds (distance) P-C4' energy: -15.873
flat angles C4'-P-C4' energy: -12.407
flat angles P-C4'-P energy: -7.232
tors. eta vs tors. theta energy: -7.452
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -140.470442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.470442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.754955 (E_RNA)
where:
Base-Base interactions energy: -99.174
where: short stacking energy: -38.814
Base-Backbone interact. energy: -0.660
local terms energy: -49.377078
where:
bonds (distance) C4'-P energy: -9.343
bonds (distance) P-C4' energy: -13.634
flat angles C4'-P-C4' energy: -10.501
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -7.184
Dist. restrs. and SS energy: 8.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -142.743465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.743465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.183735 (E_RNA)
where:
Base-Base interactions energy: -100.452
where: short stacking energy: -34.037
Base-Backbone interact. energy: -0.843
local terms energy: -44.894698
where:
bonds (distance) C4'-P energy: -8.261
bonds (distance) P-C4' energy: -11.556
flat angles C4'-P-C4' energy: -14.686
flat angles P-C4'-P energy: -7.290
tors. eta vs tors. theta energy: -3.102
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -115.148039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.148039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.497738 (E_RNA)
where:
Base-Base interactions energy: -76.852
where: short stacking energy: -27.855
Base-Backbone interact. energy: -0.257
local terms energy: -53.686911
where:
bonds (distance) C4'-P energy: -10.430
bonds (distance) P-C4' energy: -8.352
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -10.123
tors. eta vs tors. theta energy: -7.325
Dist. restrs. and SS energy: 12.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.299 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -238.693400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.693400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.512645 (E_RNA)
where:
Base-Base interactions energy: -161.029
where: short stacking energy: -72.938
Base-Backbone interact. energy: -0.766
local terms energy: -79.257224
where:
bonds (distance) C4'-P energy: -17.318
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -13.468
flat angles P-C4'-P energy: -8.910
tors. eta vs tors. theta energy: -19.002
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -225.956816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.276488 (E_RNA)
where:
Base-Base interactions energy: -146.141
where: short stacking energy: -61.009
Base-Backbone interact. energy: -0.380
local terms energy: -80.139659
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -15.357
flat angles C4'-P-C4' energy: -17.528
flat angles P-C4'-P energy: -10.612
tors. eta vs tors. theta energy: -20.163
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -204.579083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.579083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.556171 (E_RNA)
where:
Base-Base interactions energy: -136.764
where: short stacking energy: -44.797
Base-Backbone interact. energy: -0.985
local terms energy: -67.807393
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -9.094
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -9.571
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -183.599736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.599736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.652855 (E_RNA)
where:
Base-Base interactions energy: -125.667
where: short stacking energy: -46.968
Base-Backbone interact. energy: -0.335
local terms energy: -61.837084
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -14.512
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -9.885
tors. eta vs tors. theta energy: -10.620
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -156.809367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.186509 (E_RNA)
where:
Base-Base interactions energy: -105.908
where: short stacking energy: -43.713
Base-Backbone interact. energy: 2.178
local terms energy: -58.456505
where:
bonds (distance) C4'-P energy: -11.991
bonds (distance) P-C4' energy: -14.813
flat angles C4'-P-C4' energy: -13.290
flat angles P-C4'-P energy: -7.733
tors. eta vs tors. theta energy: -10.630
Dist. restrs. and SS energy: 5.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -131.963456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.963456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.690493 (E_RNA)
where:
Base-Base interactions energy: -92.250
where: short stacking energy: -29.005
Base-Backbone interact. energy: 1.247
local terms energy: -45.687800
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -11.797
flat angles C4'-P-C4' energy: -8.300
flat angles P-C4'-P energy: -5.439
tors. eta vs tors. theta energy: -3.345
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -119.350812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.658522 (E_RNA)
where:
Base-Base interactions energy: -87.040
where: short stacking energy: -23.853
Base-Backbone interact. energy: 0.378
local terms energy: -41.996649
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -11.201
flat angles C4'-P-C4' energy: -10.389
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: 1.012
Dist. restrs. and SS energy: 9.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -148.307071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.307071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.027070 (E_RNA)
where:
Base-Base interactions energy: -98.466
where: short stacking energy: -36.734
Base-Backbone interact. energy: 2.469
local terms energy: -58.029537
where:
bonds (distance) C4'-P energy: -7.867
bonds (distance) P-C4' energy: -15.927
flat angles C4'-P-C4' energy: -11.247
flat angles P-C4'-P energy: -8.012
tors. eta vs tors. theta energy: -14.977
Dist. restrs. and SS energy: 5.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -243.974311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.974311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.974311 (E_RNA)
where:
Base-Base interactions energy: -163.388
where: short stacking energy: -80.840
Base-Backbone interact. energy: -0.406
local terms energy: -80.923090
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -18.555
flat angles C4'-P-C4' energy: -15.618
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -224.199342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.199342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.727551 (E_RNA)
where:
Base-Base interactions energy: -148.205
where: short stacking energy: -66.053
Base-Backbone interact. energy: 1.091
local terms energy: -78.115791
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -15.439
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -18.339
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -198.809413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.809413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.876448 (E_RNA)
where:
Base-Base interactions energy: -127.202
where: short stacking energy: -47.064
Base-Backbone interact. energy: -0.909
local terms energy: -73.764827
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -16.290
flat angles P-C4'-P energy: -8.538
tors. eta vs tors. theta energy: -13.544
Dist. restrs. and SS energy: 3.067 (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: 128
Temperature: 1.092857
Total energy: -180.034240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.034240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.199254 (E_RNA)
where:
Base-Base interactions energy: -120.176
where: short stacking energy: -47.329
Base-Backbone interact. energy: -0.303
local terms energy: -66.720581
where:
bonds (distance) C4'-P energy: -7.918
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -14.735
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -14.431
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -149.049974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.049974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.778057 (E_RNA)
where:
Base-Base interactions energy: -102.742
where: short stacking energy: -37.023
Base-Backbone interact. energy: 0.045
local terms energy: -52.080176
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -16.969
flat angles C4'-P-C4' energy: -15.236
flat angles P-C4'-P energy: -2.661
tors. eta vs tors. theta energy: -3.383
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -172.304856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.304856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.380511 (E_RNA)
where:
Base-Base interactions energy: -106.186
where: short stacking energy: -45.523
Base-Backbone interact. energy: 0.850
local terms energy: -70.043756
where:
bonds (distance) C4'-P energy: -18.549
bonds (distance) P-C4' energy: -17.859
flat angles C4'-P-C4' energy: -15.690
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -7.421
Dist. restrs. and SS energy: 3.076 (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: 128
Temperature: 1.285714
Total energy: -153.410948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.410948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.677890 (E_RNA)
where:
Base-Base interactions energy: -103.561
where: short stacking energy: -39.409
Base-Backbone interact. energy: -0.115
local terms energy: -52.001125
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: 2.715
tors. eta vs tors. theta energy: -8.868
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -93.611367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.611367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.892814 (E_RNA)
where:
Base-Base interactions energy: -61.571
where: short stacking energy: -29.208
Base-Backbone interact. energy: -0.580
local terms energy: -44.741832
where:
bonds (distance) C4'-P energy: -8.241
bonds (distance) P-C4' energy: -13.957
flat angles C4'-P-C4' energy: -12.726
flat angles P-C4'-P energy: -7.779
tors. eta vs tors. theta energy: -2.038
Dist. restrs. and SS energy: 13.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -233.749935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.749935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.880391 (E_RNA)
where:
Base-Base interactions energy: -155.882
where: short stacking energy: -68.119
Base-Backbone interact. energy: -0.778
local terms energy: -78.479108
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -16.018
flat angles P-C4'-P energy: -14.798
tors. eta vs tors. theta energy: -17.847
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -223.894224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.894224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.661931 (E_RNA)
where:
Base-Base interactions energy: -145.657
where: short stacking energy: -65.922
Base-Backbone interact. energy: -0.150
local terms energy: -80.555352
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -19.414
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -196.664044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.664044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.685098 (E_RNA)
where:
Base-Base interactions energy: -128.765
where: short stacking energy: -45.135
Base-Backbone interact. energy: -0.618
local terms energy: -69.496082
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -11.832
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -191.795314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.795314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.364969 (E_RNA)
where:
Base-Base interactions energy: -120.038
where: short stacking energy: -45.139
Base-Backbone interact. energy: -0.245
local terms energy: -73.775222
where:
bonds (distance) C4'-P energy: -14.961
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -14.764
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -12.896
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -155.255651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.255651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.966532 (E_RNA)
where:
Base-Base interactions energy: -109.596
where: short stacking energy: -39.607
Base-Backbone interact. energy: -0.645
local terms energy: -50.725243
where:
bonds (distance) C4'-P energy: -9.138
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -6.839
flat angles P-C4'-P energy: -7.749
tors. eta vs tors. theta energy: -7.838
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -170.657785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.657785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.697350 (E_RNA)
where:
Base-Base interactions energy: -122.158
where: short stacking energy: -52.376
Base-Backbone interact. energy: -0.161
local terms energy: -49.378796
where:
bonds (distance) C4'-P energy: -10.784
bonds (distance) P-C4' energy: -5.864
flat angles C4'-P-C4' energy: -14.217
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -8.861
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -159.583912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.583912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.805732 (E_RNA)
where:
Base-Base interactions energy: -109.409
where: short stacking energy: -47.436
Base-Backbone interact. energy: -0.140
local terms energy: -57.256409
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -14.410
flat angles C4'-P-C4' energy: -9.287
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -9.141
Dist. restrs. and SS energy: 7.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -103.480331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.480331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.541294 (E_RNA)
where:
Base-Base interactions energy: -58.478
where: short stacking energy: -20.432
Base-Backbone interact. energy: -0.513
local terms energy: -50.550320
where:
bonds (distance) C4'-P energy: -12.295
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -11.152
flat angles P-C4'-P energy: -3.025
tors. eta vs tors. theta energy: -4.218
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -225.505948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.505948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.720555 (E_RNA)
where:
Base-Base interactions energy: -153.995
where: short stacking energy: -66.371
Base-Backbone interact. energy: -0.752
local terms energy: -72.931654
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -16.295
flat angles C4'-P-C4' energy: -17.305
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -15.683
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -220.614743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.614743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.667692 (E_RNA)
where:
Base-Base interactions energy: -145.483
where: short stacking energy: -58.189
Base-Backbone interact. energy: 0.278
local terms energy: -76.482735
where:
bonds (distance) C4'-P energy: -8.396
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -20.095
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -15.357
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -216.327250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.327250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.819584 (E_RNA)
where:
Base-Base interactions energy: -142.815
where: short stacking energy: -60.958
Base-Backbone interact. energy: -0.652
local terms energy: -74.352099
where:
bonds (distance) C4'-P energy: -16.909
bonds (distance) P-C4' energy: -16.348
flat angles C4'-P-C4' energy: -16.537
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -15.928
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -189.210235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.210235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.216004 (E_RNA)
where:
Base-Base interactions energy: -125.730
where: short stacking energy: -57.341
Base-Backbone interact. energy: -0.289
local terms energy: -68.285130
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -13.191
flat angles C4'-P-C4' energy: -14.571
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -13.478
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -184.268022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.268022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.188661 (E_RNA)
where:
Base-Base interactions energy: -123.431
where: short stacking energy: -48.733
Base-Backbone interact. energy: -0.181
local terms energy: -61.720785
where:
bonds (distance) C4'-P energy: -9.647
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -16.490
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -12.023
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -139.061268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.061268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.977959 (E_RNA)
where:
Base-Base interactions energy: -86.644
where: short stacking energy: -30.455
Base-Backbone interact. energy: -0.359
local terms energy: -56.277005
where:
bonds (distance) C4'-P energy: -14.409
bonds (distance) P-C4' energy: -13.992
flat angles C4'-P-C4' energy: -15.464
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -3.064
Dist. restrs. and SS energy: 3.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -164.531559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.006560 (E_RNA)
where:
Base-Base interactions energy: -116.552
where: short stacking energy: -48.040
Base-Backbone interact. energy: -0.333
local terms energy: -51.121175
where:
bonds (distance) C4'-P energy: -11.847
bonds (distance) P-C4' energy: -11.338
flat angles C4'-P-C4' energy: -14.393
flat angles P-C4'-P energy: -6.134
tors. eta vs tors. theta energy: -7.410
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -100.047159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.047159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.947421 (E_RNA)
where:
Base-Base interactions energy: -64.786
where: short stacking energy: -20.808
Base-Backbone interact. energy: -0.436
local terms energy: -44.371684
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -3.380
flat angles P-C4'-P energy: -6.513
tors. eta vs tors. theta energy: -1.260
Dist. restrs. and SS energy: 8.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -228.652250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.652250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.723715 (E_RNA)
where:
Base-Base interactions energy: -150.632
where: short stacking energy: -63.514
Base-Backbone interact. energy: -0.480
local terms energy: -78.831831
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -15.990
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -196.735646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.735646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.672813 (E_RNA)
where:
Base-Base interactions energy: -124.570
where: short stacking energy: -51.784
Base-Backbone interact. energy: -1.326
local terms energy: -73.744051
where:
bonds (distance) C4'-P energy: -17.357
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -9.355
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -216.360101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.360101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.725674 (E_RNA)
where:
Base-Base interactions energy: -142.081
where: short stacking energy: -61.879
Base-Backbone interact. energy: -0.273
local terms energy: -74.888483
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -20.682
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -216.421808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.421808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.701209 (E_RNA)
where:
Base-Base interactions energy: -148.762
where: short stacking energy: -61.357
Base-Backbone interact. energy: -0.218
local terms energy: -67.941703
where:
bonds (distance) C4'-P energy: -15.816
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -11.701
flat angles P-C4'-P energy: -6.946
tors. eta vs tors. theta energy: -14.236
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -180.257989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.257989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.782280 (E_RNA)
where:
Base-Base interactions energy: -114.567
where: short stacking energy: -44.489
Base-Backbone interact. energy: -0.172
local terms energy: -69.043232
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -18.205
flat angles C4'-P-C4' energy: -13.810
flat angles P-C4'-P energy: -7.511
tors. eta vs tors. theta energy: -14.268
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -154.322303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.322303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.738731 (E_RNA)
where:
Base-Base interactions energy: -105.722
where: short stacking energy: -46.201
Base-Backbone interact. energy: -0.597
local terms energy: -50.419547
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -10.449
flat angles C4'-P-C4' energy: -11.097
flat angles P-C4'-P energy: -8.148
tors. eta vs tors. theta energy: -7.078
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -139.619249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.716479 (E_RNA)
where:
Base-Base interactions energy: -84.516
where: short stacking energy: -30.104
Base-Backbone interact. energy: 0.478
local terms energy: -59.677899
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -10.384
flat angles P-C4'-P energy: -11.416
tors. eta vs tors. theta energy: -5.939
Dist. restrs. and SS energy: 4.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -127.712375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.712375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.614742 (E_RNA)
where:
Base-Base interactions energy: -90.130
where: short stacking energy: -29.683
Base-Backbone interact. energy: -0.288
local terms energy: -46.230884
where:
bonds (distance) C4'-P energy: -13.147
bonds (distance) P-C4' energy: -9.751
flat angles C4'-P-C4' energy: -15.667
flat angles P-C4'-P energy: -2.104
tors. eta vs tors. theta energy: -5.562
Dist. restrs. and SS energy: 8.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -234.281010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.281010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.546035 (E_RNA)
where:
Base-Base interactions energy: -154.631
where: short stacking energy: -64.647
Base-Backbone interact. energy: -0.571
local terms energy: -79.481235
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -16.583
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -208.082555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.082555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.194726 (E_RNA)
where:
Base-Base interactions energy: -133.851
where: short stacking energy: -45.977
Base-Backbone interact. energy: -1.050
local terms energy: -73.294000
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -21.264
flat angles C4'-P-C4' energy: -16.689
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -11.036
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: 8
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -198.365374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.365374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.972161 (E_RNA)
where:
Base-Base interactions energy: -130.093
where: short stacking energy: -51.981
Base-Backbone interact. energy: -1.783
local terms energy: -67.509142
where:
bonds (distance) C4'-P energy: -16.753
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -10.750
flat angles P-C4'-P energy: -13.801
tors. eta vs tors. theta energy: -8.348
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -220.978300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.978300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.022952 (E_RNA)
where:
Base-Base interactions energy: -139.887
where: short stacking energy: -61.652
Base-Backbone interact. energy: -0.396
local terms energy: -80.740415
where:
bonds (distance) C4'-P energy: -15.911
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -17.683
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: 4
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -178.985320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.985320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.220456 (E_RNA)
where:
Base-Base interactions energy: -114.212
where: short stacking energy: -37.945
Base-Backbone interact. energy: -0.173
local terms energy: -70.111596
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -13.789
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -9.894
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -136.895876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.895876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.063527 (E_RNA)
where:
Base-Base interactions energy: -84.493
where: short stacking energy: -26.025
Base-Backbone interact. energy: -0.459
local terms energy: -57.111200
where:
bonds (distance) C4'-P energy: -13.311
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -12.748
flat angles P-C4'-P energy: -10.859
tors. eta vs tors. theta energy: -3.760
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -159.951873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.951873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.596092 (E_RNA)
where:
Base-Base interactions energy: -108.412
where: short stacking energy: -43.522
Base-Backbone interact. energy: -0.657
local terms energy: -52.527621
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -9.949
flat angles C4'-P-C4' energy: -11.605
flat angles P-C4'-P energy: -5.688
tors. eta vs tors. theta energy: -6.468
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -123.280305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.280305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.720078 (E_RNA)
where:
Base-Base interactions energy: -80.258
where: short stacking energy: -32.105
Base-Backbone interact. energy: -0.204
local terms energy: -46.207046
where:
bonds (distance) C4'-P energy: -6.238
bonds (distance) P-C4' energy: -11.997
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -6.630
tors. eta vs tors. theta energy: -4.007
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -238.915383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.915383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.120358 (E_RNA)
where:
Base-Base interactions energy: -153.229
where: short stacking energy: -68.050
Base-Backbone interact. energy: -0.478
local terms energy: -88.767941
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -19.545
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -20.028
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.355 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -209.829591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.829591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.369254 (E_RNA)
where:
Base-Base interactions energy: -137.141
where: short stacking energy: -43.581
Base-Backbone interact. energy: -1.073
local terms energy: -72.155461
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -16.478
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -10.736
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -203.086217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.086217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.405325 (E_RNA)
where:
Base-Base interactions energy: -133.516
where: short stacking energy: -49.304
Base-Backbone interact. energy: -0.766
local terms energy: -69.123148
where:
bonds (distance) C4'-P energy: -13.064
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -14.251
flat angles P-C4'-P energy: -9.455
tors. eta vs tors. theta energy: -14.454
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -177.736595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.736595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.381537 (E_RNA)
where:
Base-Base interactions energy: -116.372
where: short stacking energy: -41.800
Base-Backbone interact. energy: -0.043
local terms energy: -66.194471
where:
bonds (distance) C4'-P energy: -19.257
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -12.794
flat angles P-C4'-P energy: -6.152
tors. eta vs tors. theta energy: -10.049
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -227.195744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.195744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.377264 (E_RNA)
where:
Base-Base interactions energy: -153.616
where: short stacking energy: -67.115
Base-Backbone interact. energy: 0.766
local terms energy: -75.277057
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -17.205
flat angles P-C4'-P energy: -9.865
tors. eta vs tors. theta energy: -18.697
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -166.000012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.000012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.598055 (E_RNA)
where:
Base-Base interactions energy: -103.627
where: short stacking energy: -37.045
Base-Backbone interact. energy: -0.622
local terms energy: -63.348597
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -16.445
flat angles P-C4'-P energy: -8.271
tors. eta vs tors. theta energy: -7.172
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -129.384810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.384810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.532383 (E_RNA)
where:
Base-Base interactions energy: -81.863
where: short stacking energy: -27.812
Base-Backbone interact. energy: -1.069
local terms energy: -50.600217
where:
bonds (distance) C4'-P energy: -11.477
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -9.698
flat angles P-C4'-P energy: -5.210
tors. eta vs tors. theta energy: -7.058
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -99.618196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.618196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.317846 (E_RNA)
where:
Base-Base interactions energy: -59.577
where: short stacking energy: -29.745
Base-Backbone interact. energy: -0.227
local terms energy: -46.514406
where:
bonds (distance) C4'-P energy: -11.333
bonds (distance) P-C4' energy: -19.374
flat angles C4'-P-C4' energy: -9.020
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -1.310
Dist. restrs. and SS energy: 6.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -234.228804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.228804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.294263 (E_RNA)
where:
Base-Base interactions energy: -154.179
where: short stacking energy: -70.551
Base-Backbone interact. energy: -0.505
local terms energy: -82.010383
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -7.623
tors. eta vs tors. theta energy: -18.557
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -209.261854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.261854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.527873 (E_RNA)
where:
Base-Base interactions energy: -132.492
where: short stacking energy: -41.761
Base-Backbone interact. energy: -1.237
local terms energy: -75.799361
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -16.204
flat angles P-C4'-P energy: -11.934
tors. eta vs tors. theta energy: -14.968
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -207.227755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.227755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.413979 (E_RNA)
where:
Base-Base interactions energy: -136.279
where: short stacking energy: -51.815
Base-Backbone interact. energy: -0.007
local terms energy: -71.127460
where:
bonds (distance) C4'-P energy: -13.417
bonds (distance) P-C4' energy: -16.907
flat angles C4'-P-C4' energy: -18.131
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -9.261
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -170.728387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.213692 (E_RNA)
where:
Base-Base interactions energy: -115.260
where: short stacking energy: -55.577
Base-Backbone interact. energy: -0.131
local terms energy: -67.556834
where:
bonds (distance) C4'-P energy: -13.508
bonds (distance) P-C4' energy: -15.654
flat angles C4'-P-C4' energy: -15.523
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -12.142
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.734 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -216.814510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.814510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.088010 (E_RNA)
where:
Base-Base interactions energy: -144.006
where: short stacking energy: -58.733
Base-Backbone interact. energy: -0.071
local terms energy: -73.019664
where:
bonds (distance) C4'-P energy: -11.835
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -14.875
flat angles P-C4'-P energy: -13.607
tors. eta vs tors. theta energy: -17.021
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -149.152179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.152179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.558630 (E_RNA)
where:
Base-Base interactions energy: -105.167
where: short stacking energy: -41.479
Base-Backbone interact. energy: -0.902
local terms energy: -46.489443
where:
bonds (distance) C4'-P energy: -13.766
bonds (distance) P-C4' energy: -9.164
flat angles C4'-P-C4' energy: -14.605
flat angles P-C4'-P energy: -4.805
tors. eta vs tors. theta energy: -4.149
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -121.623691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.623691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.657657 (E_RNA)
where:
Base-Base interactions energy: -74.592
where: short stacking energy: -18.549
Base-Backbone interact. energy: -0.172
local terms energy: -51.446618
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -8.001
flat angles P-C4'-P energy: -7.712
tors. eta vs tors. theta energy: -1.348
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -134.305787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.627632 (E_RNA)
where:
Base-Base interactions energy: -90.165
where: short stacking energy: -38.551
Base-Backbone interact. energy: -0.328
local terms energy: -55.209123
where:
bonds (distance) C4'-P energy: -17.959
bonds (distance) P-C4' energy: -12.436
flat angles C4'-P-C4' energy: -14.122
flat angles P-C4'-P energy: -3.615
tors. eta vs tors. theta energy: -7.077
Dist. restrs. and SS energy: 11.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -233.601406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.601406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.809806 (E_RNA)
where:
Base-Base interactions energy: -148.281
where: short stacking energy: -62.191
Base-Backbone interact. energy: -0.473
local terms energy: -85.867987
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -18.496
flat angles C4'-P-C4' energy: -19.081
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -16.285
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -213.016328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.016328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.842849 (E_RNA)
where:
Base-Base interactions energy: -143.092
where: short stacking energy: -60.637
Base-Backbone interact. energy: -0.935
local terms energy: -69.815371
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -14.521
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -11.618
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -206.684595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.721051 (E_RNA)
where:
Base-Base interactions energy: -137.436
where: short stacking energy: -44.500
Base-Backbone interact. energy: -1.025
local terms energy: -69.259313
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -11.352
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -14.680
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -232.782477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.782477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.932791 (E_RNA)
where:
Base-Base interactions energy: -155.375
where: short stacking energy: -70.804
Base-Backbone interact. energy: -0.317
local terms energy: -78.864660
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -16.839
flat angles P-C4'-P energy: -7.960
tors. eta vs tors. theta energy: -19.181
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -166.976500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.976500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.389728 (E_RNA)
where:
Base-Base interactions energy: -113.500
where: short stacking energy: -45.206
Base-Backbone interact. energy: -0.068
local terms energy: -62.314737
where:
bonds (distance) C4'-P energy: -11.495
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -13.203
flat angles P-C4'-P energy: -7.611
tors. eta vs tors. theta energy: -12.016
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.493 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -141.947298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.947298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.278663 (E_RNA)
where:
Base-Base interactions energy: -95.248
where: short stacking energy: -37.852
Base-Backbone interact. energy: -0.541
local terms energy: -56.489381
where:
bonds (distance) C4'-P energy: -10.572
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -8.434
tors. eta vs tors. theta energy: -6.131
Dist. restrs. and SS energy: 10.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -126.065195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.065195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.679438 (E_RNA)
where:
Base-Base interactions energy: -78.255
where: short stacking energy: -33.733
Base-Backbone interact. energy: 1.078
local terms energy: -56.750562
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -13.561
flat angles P-C4'-P energy: -6.388
tors. eta vs tors. theta energy: -1.968
Dist. restrs. and SS energy: 7.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -88.616293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.078536 (E_RNA)
where:
Base-Base interactions energy: -62.003
where: short stacking energy: -13.560
Base-Backbone interact. energy: 1.423
local terms energy: -39.498560
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -15.018
flat angles C4'-P-C4' energy: -6.735
flat angles P-C4'-P energy: -1.596
tors. eta vs tors. theta energy: 0.922
Dist. restrs. and SS energy: 11.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -227.748622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.748622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.221370 (E_RNA)
where:
Base-Base interactions energy: -148.625
where: short stacking energy: -60.803
Base-Backbone interact. energy: -0.379
local terms energy: -80.030622
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -20.894
flat angles C4'-P-C4' energy: -14.164
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -14.061
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -208.709551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.023430 (E_RNA)
where:
Base-Base interactions energy: -134.226
where: short stacking energy: -56.766
Base-Backbone interact. energy: -0.180
local terms energy: -74.617574
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -20.735
flat angles C4'-P-C4' energy: -14.297
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -10.440
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: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -226.580907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.580907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.719085 (E_RNA)
where:
Base-Base interactions energy: -151.496
where: short stacking energy: -67.756
Base-Backbone interact. energy: -0.257
local terms energy: -76.472482
where:
bonds (distance) C4'-P energy: -14.303
bonds (distance) P-C4' energy: -16.478
flat angles C4'-P-C4' energy: -14.797
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -19.609
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -197.365348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.415227 (E_RNA)
where:
Base-Base interactions energy: -127.316
where: short stacking energy: -48.689
Base-Backbone interact. energy: -0.867
local terms energy: -69.232200
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -16.678
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -8.902
tors. eta vs tors. theta energy: -9.485
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: 136
Temperature: 1.157143
Total energy: -179.364274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.364274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.091418 (E_RNA)
where:
Base-Base interactions energy: -124.419
where: short stacking energy: -49.228
Base-Backbone interact. energy: -0.110
local terms energy: -57.859296
where:
bonds (distance) C4'-P energy: -8.630
bonds (distance) P-C4' energy: -15.017
flat angles C4'-P-C4' energy: -12.393
flat angles P-C4'-P energy: -7.179
tors. eta vs tors. theta energy: -14.641
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -131.555484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.555484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.864211 (E_RNA)
where:
Base-Base interactions energy: -92.008
where: short stacking energy: -34.610
Base-Backbone interact. energy: -0.446
local terms energy: -44.750995
where:
bonds (distance) C4'-P energy: -11.524
bonds (distance) P-C4' energy: -15.639
flat angles C4'-P-C4' energy: -5.769
flat angles P-C4'-P energy: -6.985
tors. eta vs tors. theta energy: -4.835
Dist. restrs. and SS energy: 5.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -134.696758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.696758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.295772 (E_RNA)
where:
Base-Base interactions energy: -85.252
where: short stacking energy: -32.760
Base-Backbone interact. energy: -0.095
local terms energy: -56.548409
where:
bonds (distance) C4'-P energy: -14.205
bonds (distance) P-C4' energy: -15.754
flat angles C4'-P-C4' energy: -15.650
flat angles P-C4'-P energy: -6.111
tors. eta vs tors. theta energy: -4.829
Dist. restrs. and SS energy: 6.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -89.708895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.708895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.247457 (E_RNA)
where:
Base-Base interactions energy: -56.243
where: short stacking energy: -29.794
Base-Backbone interact. energy: -1.125
local terms energy: -41.879465
where:
bonds (distance) C4'-P energy: -7.216
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -13.184
flat angles P-C4'-P energy: -0.917
tors. eta vs tors. theta energy: -2.836
Dist. restrs. and SS energy: 9.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -231.929472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.929472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.121066 (E_RNA)
where:
Base-Base interactions energy: -158.428
where: short stacking energy: -72.275
Base-Backbone interact. energy: -0.301
local terms energy: -74.363125
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: -13.861
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -227.370643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.370643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.560494 (E_RNA)
where:
Base-Base interactions energy: -152.404
where: short stacking energy: -70.241
Base-Backbone interact. energy: -0.126
local terms energy: -76.496611
where:
bonds (distance) C4'-P energy: -13.011
bonds (distance) P-C4' energy: -15.896
flat angles C4'-P-C4' energy: -15.195
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -19.907
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -198.356647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.356647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.584317 (E_RNA)
where:
Base-Base interactions energy: -130.569
where: short stacking energy: -50.877
Base-Backbone interact. energy: -0.097
local terms energy: -67.918643
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -10.918
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -10.652
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: 6
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -198.049195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.049195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.250309 (E_RNA)
where:
Base-Base interactions energy: -133.242
where: short stacking energy: -47.040
Base-Backbone interact. energy: -1.039
local terms energy: -63.969904
where:
bonds (distance) C4'-P energy: -14.649
bonds (distance) P-C4' energy: -17.936
flat angles C4'-P-C4' energy: -13.303
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -7.502
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: 4
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -199.731410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.731410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.235293 (E_RNA)
where:
Base-Base interactions energy: -131.820
where: short stacking energy: -50.612
Base-Backbone interact. energy: -0.096
local terms energy: -72.933841
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -14.203
flat angles P-C4'-P energy: -9.090
tors. eta vs tors. theta energy: -12.684
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -133.035636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.367557 (E_RNA)
where:
Base-Base interactions energy: -82.159
where: short stacking energy: -31.631
Base-Backbone interact. energy: -0.300
local terms energy: -54.651232
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -17.854
flat angles C4'-P-C4' energy: -9.235
flat angles P-C4'-P energy: -8.095
tors. eta vs tors. theta energy: -6.477
Dist. restrs. and SS energy: 3.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -136.089657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.089657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.738749 (E_RNA)
where:
Base-Base interactions energy: -90.649
where: short stacking energy: -39.503
Base-Backbone interact. energy: -0.560
local terms energy: -48.529931
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -14.462
flat angles C4'-P-C4' energy: -12.404
flat angles P-C4'-P energy: -5.708
tors. eta vs tors. theta energy: -2.980
Dist. restrs. and SS energy: 3.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -93.304752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.304752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.523485 (E_RNA)
where:
Base-Base interactions energy: -56.900
where: short stacking energy: -32.666
Base-Backbone interact. energy: -0.652
local terms energy: -48.824505
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -10.601
flat angles C4'-P-C4' energy: -14.487
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -3.198
Dist. restrs. and SS energy: 12.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -238.835594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.835594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.969521 (E_RNA)
where:
Base-Base interactions energy: -159.091
where: short stacking energy: -74.876
Base-Backbone interact. energy: -0.091
local terms energy: -79.787712
where:
bonds (distance) C4'-P energy: -11.817
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -16.950
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -21.039
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -223.365920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.365920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.570968 (E_RNA)
where:
Base-Base interactions energy: -152.129
where: short stacking energy: -66.477
Base-Backbone interact. energy: -0.423
local terms energy: -71.019046
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -11.810
flat angles C4'-P-C4' energy: -19.247
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -13.488
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -196.718341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.718341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.017741 (E_RNA)
where:
Base-Base interactions energy: -133.406
where: short stacking energy: -42.087
Base-Backbone interact. energy: -1.161
local terms energy: -62.450866
where:
bonds (distance) C4'-P energy: -13.097
bonds (distance) P-C4' energy: -17.336
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -10.412
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: 4, replica: 8
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -202.581183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.581183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.824691 (E_RNA)
where:
Base-Base interactions energy: -131.838
where: short stacking energy: -50.224
Base-Backbone interact. energy: -0.211
local terms energy: -70.775126
where:
bonds (distance) C4'-P energy: -15.454
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -16.290
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -10.431
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -155.062132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.094991 (E_RNA)
where:
Base-Base interactions energy: -101.348
where: short stacking energy: -41.533
Base-Backbone interact. energy: -0.066
local terms energy: -57.014586
where:
bonds (distance) C4'-P energy: -14.492
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -7.869
flat angles P-C4'-P energy: -11.010
tors. eta vs tors. theta energy: -5.484
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -170.450984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.450984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.527840 (E_RNA)
where:
Base-Base interactions energy: -115.672
where: short stacking energy: -41.348
Base-Backbone interact. energy: -0.483
local terms energy: -59.423365
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -15.014
flat angles C4'-P-C4' energy: -8.599
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -11.524
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -85.523593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.528302 (E_RNA)
where:
Base-Base interactions energy: -54.375
where: short stacking energy: -26.348
Base-Backbone interact. energy: -0.211
local terms energy: -39.941589
where:
bonds (distance) C4'-P energy: -5.860
bonds (distance) P-C4' energy: -10.327
flat angles C4'-P-C4' energy: -9.953
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -6.419
Dist. restrs. and SS energy: 9.005 (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: 1
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -126.253224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.253224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.127407 (E_RNA)
where:
Base-Base interactions energy: -78.779
where: short stacking energy: -24.130
Base-Backbone interact. energy: -0.201
local terms energy: -53.147746
where:
bonds (distance) C4'-P energy: -8.608
bonds (distance) P-C4' energy: -13.319
flat angles C4'-P-C4' energy: -13.596
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -5.525
Dist. restrs. and SS energy: 5.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -239.246612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.246612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.406866 (E_RNA)
where:
Base-Base interactions energy: -158.088
where: short stacking energy: -72.985
Base-Backbone interact. energy: -0.497
local terms energy: -81.705825
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -15.299
flat angles C4'-P-C4' energy: -18.850
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -21.101
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -222.171456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.171456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.307615 (E_RNA)
where:
Base-Base interactions energy: -143.374
where: short stacking energy: -61.797
Base-Backbone interact. energy: 0.560
local terms energy: -79.578135
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -16.988
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -16.321
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -197.164326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.164326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.304948 (E_RNA)
where:
Base-Base interactions energy: -133.390
where: short stacking energy: -48.023
Base-Backbone interact. energy: -1.474
local terms energy: -63.474779
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -18.636
flat angles C4'-P-C4' energy: -14.222
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -10.432
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -178.341913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.370749 (E_RNA)
where:
Base-Base interactions energy: -124.502
where: short stacking energy: -50.150
Base-Backbone interact. energy: -0.271
local terms energy: -56.804506
where:
bonds (distance) C4'-P energy: -11.860
bonds (distance) P-C4' energy: -12.711
flat angles C4'-P-C4' energy: -16.499
flat angles P-C4'-P energy: -8.172
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -191.285325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.285325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.974519 (E_RNA)
where:
Base-Base interactions energy: -124.824
where: short stacking energy: -51.477
Base-Backbone interact. energy: -0.093
local terms energy: -68.210295
where:
bonds (distance) C4'-P energy: -10.070
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -16.106
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -13.920
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -179.969940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.969940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.966295 (E_RNA)
where:
Base-Base interactions energy: -121.040
where: short stacking energy: -37.242
Base-Backbone interact. energy: -0.173
local terms energy: -62.544229
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -11.839
flat angles C4'-P-C4' energy: -15.805
flat angles P-C4'-P energy: -7.000
tors. eta vs tors. theta energy: -11.900
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -95.699219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.699219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.137979 (E_RNA)
where:
Base-Base interactions energy: -65.783
where: short stacking energy: -26.731
Base-Backbone interact. energy: -0.393
local terms energy: -42.962167
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -18.823
flat angles C4'-P-C4' energy: -6.236
flat angles P-C4'-P energy: -7.273
tors. eta vs tors. theta energy: 1.246
Dist. restrs. and SS energy: 13.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -112.362119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.362119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.493382 (E_RNA)
where:
Base-Base interactions energy: -88.547
where: short stacking energy: -31.432
Base-Backbone interact. energy: 1.426
local terms energy: -32.371821
where:
bonds (distance) C4'-P energy: -6.944
bonds (distance) P-C4' energy: -15.837
flat angles C4'-P-C4' energy: -7.807
flat angles P-C4'-P energy: 1.536
tors. eta vs tors. theta energy: -3.320
Dist. restrs. and SS energy: 7.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -230.585760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.585760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.665972 (E_RNA)
where:
Base-Base interactions energy: -151.006
where: short stacking energy: -68.088
Base-Backbone interact. energy: 0.699
local terms energy: -80.358929
where:
bonds (distance) C4'-P energy: -12.746
bonds (distance) P-C4' energy: -18.236
flat angles C4'-P-C4' energy: -15.467
flat angles P-C4'-P energy: -14.942
tors. eta vs tors. theta energy: -18.967
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -230.403354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.403354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.531895 (E_RNA)
where:
Base-Base interactions energy: -148.748
where: short stacking energy: -61.691
Base-Backbone interact. energy: -0.408
local terms energy: -81.901832
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -15.751
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -21.367
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -206.817043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.817043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.178605 (E_RNA)
where:
Base-Base interactions energy: -137.295
where: short stacking energy: -46.454
Base-Backbone interact. energy: -1.287
local terms energy: -69.400887
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -18.228
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -10.332
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -162.142617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.824624 (E_RNA)
where:
Base-Base interactions energy: -104.469
where: short stacking energy: -32.769
Base-Backbone interact. energy: -0.427
local terms energy: -64.271159
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -11.209
flat angles C4'-P-C4' energy: -17.412
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -8.590
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -193.222883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.222883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.452787 (E_RNA)
where:
Base-Base interactions energy: -133.439
where: short stacking energy: -51.182
Base-Backbone interact. energy: -0.164
local terms energy: -59.849851
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -11.737
flat angles C4'-P-C4' energy: -13.880
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -9.085
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -160.608225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.828363 (E_RNA)
where:
Base-Base interactions energy: -103.213
where: short stacking energy: -30.461
Base-Backbone interact. energy: -0.769
local terms energy: -66.451408
where:
bonds (distance) C4'-P energy: -18.359
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -13.888
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -8.289
Dist. restrs. and SS energy: 8.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -105.723567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.723567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.524174 (E_RNA)
where:
Base-Base interactions energy: -69.261
where: short stacking energy: -31.114
Base-Backbone interact. energy: -0.411
local terms energy: -43.036750
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -14.767
flat angles C4'-P-C4' energy: -3.175
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -3.603
Dist. restrs. and SS energy: 6.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -75.962818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.301975 (E_RNA)
where:
Base-Base interactions energy: -38.025
where: short stacking energy: -14.155
Base-Backbone interact. energy: -1.183
local terms energy: -47.093778
where:
bonds (distance) C4'-P energy: -14.243
bonds (distance) P-C4' energy: -11.951
flat angles C4'-P-C4' energy: -13.760
flat angles P-C4'-P energy: -5.872
tors. eta vs tors. theta energy: -1.268
Dist. restrs. and SS energy: 10.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -229.885969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.885969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.973089 (E_RNA)
where:
Base-Base interactions energy: -150.387
where: short stacking energy: -57.985
Base-Backbone interact. energy: -0.508
local terms energy: -79.957915
where:
bonds (distance) C4'-P energy: -14.601
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -9.986
tors. eta vs tors. theta energy: -19.010
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -233.486504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.486504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.509919 (E_RNA)
where:
Base-Base interactions energy: -153.169
where: short stacking energy: -74.331
Base-Backbone interact. energy: -0.412
local terms energy: -80.662797
where:
bonds (distance) C4'-P energy: -11.868
bonds (distance) P-C4' energy: -16.772
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -21.250
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -196.118479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.118479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.881996 (E_RNA)
where:
Base-Base interactions energy: -132.959
where: short stacking energy: -46.113
Base-Backbone interact. energy: -0.625
local terms energy: -63.298074
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -14.100
flat angles P-C4'-P energy: -5.390
tors. eta vs tors. theta energy: -15.101
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -208.273331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.273331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.497210 (E_RNA)
where:
Base-Base interactions energy: -138.061
where: short stacking energy: -52.614
Base-Backbone interact. energy: -0.180
local terms energy: -70.334558
where:
bonds (distance) C4'-P energy: -12.734
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -16.315
flat angles P-C4'-P energy: -11.268
tors. eta vs tors. theta energy: -11.691
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -161.550896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.550896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.811189 (E_RNA)
where:
Base-Base interactions energy: -101.605
where: short stacking energy: -46.637
Base-Backbone interact. energy: -0.585
local terms energy: -62.620451
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -12.103
flat angles P-C4'-P energy: -10.135
tors. eta vs tors. theta energy: -8.884
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -160.344841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.344841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.026494 (E_RNA)
where:
Base-Base interactions energy: -98.358
where: short stacking energy: -36.879
Base-Backbone interact. energy: -0.399
local terms energy: -64.269376
where:
bonds (distance) C4'-P energy: -16.526
bonds (distance) P-C4' energy: -10.435
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -9.548
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -162.753526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.753526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.559935 (E_RNA)
where:
Base-Base interactions energy: -114.199
where: short stacking energy: -41.866
Base-Backbone interact. energy: -0.250
local terms energy: -54.542356
where:
bonds (distance) C4'-P energy: -12.035
bonds (distance) P-C4' energy: -17.830
flat angles C4'-P-C4' energy: -4.229
flat angles P-C4'-P energy: -7.921
tors. eta vs tors. theta energy: -12.527
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -82.230573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.335992 (E_RNA)
where:
Base-Base interactions energy: -49.865
where: short stacking energy: -13.609
Base-Backbone interact. energy: -0.842
local terms energy: -43.799259
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -19.744
flat angles C4'-P-C4' energy: -4.986
flat angles P-C4'-P energy: -6.078
tors. eta vs tors. theta energy: 1.496
Dist. restrs. and SS energy: 11.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -235.950736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.950736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.364022 (E_RNA)
where:
Base-Base interactions energy: -155.712
where: short stacking energy: -69.305
Base-Backbone interact. energy: -0.268
local terms energy: -81.493829
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -10.915
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -232.876108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.876108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.107647 (E_RNA)
where:
Base-Base interactions energy: -144.106
where: short stacking energy: -60.855
Base-Backbone interact. energy: -0.666
local terms energy: -88.336018
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -18.559
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -208.796210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.796210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.269945 (E_RNA)
where:
Base-Base interactions energy: -147.428
where: short stacking energy: -57.398
Base-Backbone interact. energy: -0.188
local terms energy: -61.653559
where:
bonds (distance) C4'-P energy: -14.245
bonds (distance) P-C4' energy: -16.167
flat angles C4'-P-C4' energy: -11.518
flat angles P-C4'-P energy: -5.663
tors. eta vs tors. theta energy: -14.060
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: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -199.008193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.008193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.905556 (E_RNA)
where:
Base-Base interactions energy: -131.226
where: short stacking energy: -42.083
Base-Backbone interact. energy: -0.167
local terms energy: -69.513476
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -12.235
flat angles C4'-P-C4' energy: -14.328
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: -13.275
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -159.732603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.732603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.151664 (E_RNA)
where:
Base-Base interactions energy: -94.947
where: short stacking energy: -34.092
Base-Backbone interact. energy: -0.323
local terms energy: -67.881421
where:
bonds (distance) C4'-P energy: -12.169
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -16.512
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -9.725
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -181.833399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.833399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.855914 (E_RNA)
where:
Base-Base interactions energy: -116.053
where: short stacking energy: -38.336
Base-Backbone interact. energy: 1.394
local terms energy: -68.196134
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -14.838
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -11.451
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -145.979061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.463280 (E_RNA)
where:
Base-Base interactions energy: -88.687
where: short stacking energy: -39.772
Base-Backbone interact. energy: -0.369
local terms energy: -63.847014
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -8.193
tors. eta vs tors. theta energy: -7.973
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -92.242971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.242971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.177704 (E_RNA)
where:
Base-Base interactions energy: -46.225
where: short stacking energy: -14.493
Base-Backbone interact. energy: -1.387
local terms energy: -57.216697
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -13.054
flat angles C4'-P-C4' energy: -15.715
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -4.863
Dist. restrs. and SS energy: 11.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -245.943673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.943673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.112045 (E_RNA)
where:
Base-Base interactions energy: -155.302
where: short stacking energy: -70.754
Base-Backbone interact. energy: -0.383
local terms energy: -92.057410
where:
bonds (distance) C4'-P energy: -19.994
bonds (distance) P-C4' energy: -19.123
flat angles C4'-P-C4' energy: -17.911
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -23.750
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -213.165446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.165446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.566649 (E_RNA)
where:
Base-Base interactions energy: -141.935
where: short stacking energy: -59.742
Base-Backbone interact. energy: -0.165
local terms energy: -72.823506
where:
bonds (distance) C4'-P energy: -12.045
bonds (distance) P-C4' energy: -13.919
flat angles C4'-P-C4' energy: -20.273
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -15.184
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -229.695542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.695542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.867636 (E_RNA)
where:
Base-Base interactions energy: -149.638
where: short stacking energy: -66.010
Base-Backbone interact. energy: -0.411
local terms energy: -79.817933
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -19.791
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -17.096
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: 143
Temperature: 1.092857
Total energy: -161.326740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.326740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.689998 (E_RNA)
where:
Base-Base interactions energy: -106.296
where: short stacking energy: -43.013
Base-Backbone interact. energy: -0.292
local terms energy: -59.101915
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -8.287
flat angles P-C4'-P energy: -8.115
tors. eta vs tors. theta energy: -11.280
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -192.940930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.808864 (E_RNA)
where:
Base-Base interactions energy: -133.490
where: short stacking energy: -36.116
Base-Backbone interact. energy: -0.453
local terms energy: -59.865081
where:
bonds (distance) C4'-P energy: -9.941
bonds (distance) P-C4' energy: -11.120
flat angles C4'-P-C4' energy: -10.843
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -13.824
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -196.646482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.646482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.789330 (E_RNA)
where:
Base-Base interactions energy: -129.164
where: short stacking energy: -49.334
Base-Backbone interact. energy: 0.176
local terms energy: -67.800937
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -12.175
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -10.063
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -147.354238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.354238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.008368 (E_RNA)
where:
Base-Base interactions energy: -87.566
where: short stacking energy: -27.293
Base-Backbone interact. energy: -0.122
local terms energy: -61.716350
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -12.334
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -7.395
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -76.371089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.371089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.123361 (E_RNA)
where:
Base-Base interactions energy: -54.506
where: short stacking energy: -21.435
Base-Backbone interact. energy: -0.612
local terms energy: -40.005020
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -13.402
flat angles C4'-P-C4' energy: -2.223
flat angles P-C4'-P energy: -2.637
tors. eta vs tors. theta energy: -4.283
Dist. restrs. and SS energy: 18.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -247.692324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.692324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.082070 (E_RNA)
where:
Base-Base interactions energy: -151.732
where: short stacking energy: -70.016
Base-Backbone interact. energy: -0.154
local terms energy: -97.376786
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -20.770
flat angles P-C4'-P energy: -15.896
tors. eta vs tors. theta energy: -23.188
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -213.360518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.360518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.525386 (E_RNA)
where:
Base-Base interactions energy: -145.126
where: short stacking energy: -61.569
Base-Backbone interact. energy: 0.385
local terms energy: -69.585802
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -5.650
tors. eta vs tors. theta energy: -16.320
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -219.644136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.644136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.063293 (E_RNA)
where:
Base-Base interactions energy: -146.564
where: short stacking energy: -58.421
Base-Backbone interact. energy: -0.320
local terms energy: -73.178551
where:
bonds (distance) C4'-P energy: -10.588
bonds (distance) P-C4' energy: -15.048
flat angles C4'-P-C4' energy: -15.420
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -19.436
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -155.632658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.632658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.394486 (E_RNA)
where:
Base-Base interactions energy: -100.549
where: short stacking energy: -38.520
Base-Backbone interact. energy: -0.439
local terms energy: -58.405571
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -13.791
flat angles C4'-P-C4' energy: -13.603
flat angles P-C4'-P energy: -7.643
tors. eta vs tors. theta energy: -9.075
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -190.496471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.496471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.340731 (E_RNA)
where:
Base-Base interactions energy: -127.909
where: short stacking energy: -41.959
Base-Backbone interact. energy: -0.400
local terms energy: -63.031731
where:
bonds (distance) C4'-P energy: -10.268
bonds (distance) P-C4' energy: -11.438
flat angles C4'-P-C4' energy: -19.464
flat angles P-C4'-P energy: -11.340
tors. eta vs tors. theta energy: -10.522
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -189.156561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.156561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.711299 (E_RNA)
where:
Base-Base interactions energy: -131.187
where: short stacking energy: -46.252
Base-Backbone interact. energy: -0.231
local terms energy: -58.293134
where:
bonds (distance) C4'-P energy: -8.524
bonds (distance) P-C4' energy: -16.055
flat angles C4'-P-C4' energy: -14.013
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: -10.558
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -78.167784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.167784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.814123 (E_RNA)
where:
Base-Base interactions energy: -46.885
where: short stacking energy: -16.005
Base-Backbone interact. energy: -1.503
local terms energy: -42.425721
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -15.626
flat angles C4'-P-C4' energy: -6.034
flat angles P-C4'-P energy: -3.969
tors. eta vs tors. theta energy: -0.002
Dist. restrs. and SS energy: 12.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -115.498875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.498875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.215356 (E_RNA)
where:
Base-Base interactions energy: -82.041
where: short stacking energy: -18.166
Base-Backbone interact. energy: 2.460
local terms energy: -42.925802
where:
bonds (distance) C4'-P energy: -12.057
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -9.742
flat angles P-C4'-P energy: -4.593
tors. eta vs tors. theta energy: -0.486
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -240.658902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.658902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.028461 (E_RNA)
where:
Base-Base interactions energy: -161.668
where: short stacking energy: -72.607
Base-Backbone interact. energy: -0.193
local terms energy: -79.371921
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -15.721
flat angles C4'-P-C4' energy: -14.411
flat angles P-C4'-P energy: -8.400
tors. eta vs tors. theta energy: -25.312
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -225.713753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.713753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.973305 (E_RNA)
where:
Base-Base interactions energy: -148.372
where: short stacking energy: -63.431
Base-Backbone interact. energy: -0.787
local terms energy: -76.948902
where:
bonds (distance) C4'-P energy: -12.737
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -16.331
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -218.540447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.540447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.683100 (E_RNA)
where:
Base-Base interactions energy: -144.906
where: short stacking energy: -59.121
Base-Backbone interact. energy: -0.096
local terms energy: -73.681166
where:
bonds (distance) C4'-P energy: -18.873
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -13.031
flat angles P-C4'-P energy: -7.163
tors. eta vs tors. theta energy: -14.195
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: 6
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -180.720752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.720752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.952259 (E_RNA)
where:
Base-Base interactions energy: -127.387
where: short stacking energy: -40.465
Base-Backbone interact. energy: 0.763
local terms energy: -54.327405
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -12.827
flat angles C4'-P-C4' energy: -10.468
flat angles P-C4'-P energy: -4.809
tors. eta vs tors. theta energy: -12.013
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -138.789995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.041141 (E_RNA)
where:
Base-Base interactions energy: -84.710
where: short stacking energy: -40.049
Base-Backbone interact. energy: -0.483
local terms energy: -59.848128
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -12.529
flat angles C4'-P-C4' energy: -10.860
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -9.479
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -170.863903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.863903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.050196 (E_RNA)
where:
Base-Base interactions energy: -120.465
where: short stacking energy: -44.165
Base-Backbone interact. energy: -0.689
local terms energy: -50.895973
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -12.534
flat angles C4'-P-C4' energy: -8.431
flat angles P-C4'-P energy: -6.159
tors. eta vs tors. theta energy: -8.703
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -86.673385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.673385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.702819 (E_RNA)
where:
Base-Base interactions energy: -43.313
where: short stacking energy: -16.339
Base-Backbone interact. energy: -0.671
local terms energy: -58.855419
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -19.521
flat angles C4'-P-C4' energy: -10.634
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -1.587
Dist. restrs. and SS energy: 16.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -119.542563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.542563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.054190 (E_RNA)
where:
Base-Base interactions energy: -83.009
where: short stacking energy: -32.598
Base-Backbone interact. energy: -0.162
local terms energy: -46.155523
where:
bonds (distance) C4'-P energy: -7.182
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -9.778
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -0.880
Dist. restrs. and SS energy: 8.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -238.226660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.226660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.241712 (E_RNA)
where:
Base-Base interactions energy: -145.684
where: short stacking energy: -63.431
Base-Backbone interact. energy: -0.850
local terms energy: -92.204881
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -20.248
flat angles P-C4'-P energy: -12.880
tors. eta vs tors. theta energy: -22.134
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -226.445628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.445628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.715617 (E_RNA)
where:
Base-Base interactions energy: -151.231
where: short stacking energy: -63.561
Base-Backbone interact. energy: -0.511
local terms energy: -76.613178
where:
bonds (distance) C4'-P energy: -11.422
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -16.981
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -15.958
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -225.638497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.030676 (E_RNA)
where:
Base-Base interactions energy: -150.395
where: short stacking energy: -69.836
Base-Backbone interact. energy: -0.233
local terms energy: -75.402594
where:
bonds (distance) C4'-P energy: -17.353
bonds (distance) P-C4' energy: -14.259
flat angles C4'-P-C4' energy: -16.749
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -14.198
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -199.091036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.350404 (E_RNA)
where:
Base-Base interactions energy: -126.558
where: short stacking energy: -45.681
Base-Backbone interact. energy: -0.583
local terms energy: -72.209724
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -13.433
flat angles C4'-P-C4' energy: -16.896
flat angles P-C4'-P energy: -14.898
tors. eta vs tors. theta energy: -10.402
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -173.204418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.204418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.152779 (E_RNA)
where:
Base-Base interactions energy: -122.023
where: short stacking energy: -44.331
Base-Backbone interact. energy: 1.105
local terms energy: -53.302860
where:
bonds (distance) C4'-P energy: -12.473
bonds (distance) P-C4' energy: -12.164
flat angles C4'-P-C4' energy: -12.538
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -7.465
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -126.519519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.548525 (E_RNA)
where:
Base-Base interactions energy: -81.213
where: short stacking energy: -35.846
Base-Backbone interact. energy: -0.010
local terms energy: -52.325984
where:
bonds (distance) C4'-P energy: -10.592
bonds (distance) P-C4' energy: -12.397
flat angles C4'-P-C4' energy: -16.815
flat angles P-C4'-P energy: -6.935
tors. eta vs tors. theta energy: -5.586
Dist. restrs. and SS energy: 7.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -130.081164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.081164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.852306 (E_RNA)
where:
Base-Base interactions energy: -92.384
where: short stacking energy: -25.206
Base-Backbone interact. energy: -0.134
local terms energy: -45.911547
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -12.301
flat angles C4'-P-C4' energy: -9.877
flat angles P-C4'-P energy: -5.623
tors. eta vs tors. theta energy: -4.326
Dist. restrs. and SS energy: 7.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -103.706580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.706580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.014195 (E_RNA)
where:
Base-Base interactions energy: -71.421
where: short stacking energy: -21.893
Base-Backbone interact. energy: -0.385
local terms energy: -46.208152
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -10.728
flat angles P-C4'-P energy: -3.984
tors. eta vs tors. theta energy: -1.300
Dist. restrs. and SS energy: 14.308 (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: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -240.380013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.380013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.548388 (E_RNA)
where:
Base-Base interactions energy: -150.620
where: short stacking energy: -70.174
Base-Backbone interact. energy: -0.312
local terms energy: -89.616209
where:
bonds (distance) C4'-P energy: -16.403
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -19.287
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -20.467
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -231.256461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.256461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.404626 (E_RNA)
where:
Base-Base interactions energy: -154.675
where: short stacking energy: -64.403
Base-Backbone interact. energy: 1.465
local terms energy: -78.713242
where:
bonds (distance) C4'-P energy: -18.475
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -12.748
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -223.716830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.716830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.884948 (E_RNA)
where:
Base-Base interactions energy: -147.896
where: short stacking energy: -63.889
Base-Backbone interact. energy: -0.528
local terms energy: -75.476268
where:
bonds (distance) C4'-P energy: -12.981
bonds (distance) P-C4' energy: -15.572
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -11.556
tors. eta vs tors. theta energy: -18.249
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -185.142608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.142608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.372563 (E_RNA)
where:
Base-Base interactions energy: -129.939
where: short stacking energy: -50.501
Base-Backbone interact. energy: -0.747
local terms energy: -55.686419
where:
bonds (distance) C4'-P energy: -10.975
bonds (distance) P-C4' energy: -19.711
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -6.757
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -200.111433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.111433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.350000 (E_RNA)
where:
Base-Base interactions energy: -133.232
where: short stacking energy: -39.692
Base-Backbone interact. energy: -0.500
local terms energy: -67.856091
where:
bonds (distance) C4'-P energy: -10.784
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -10.813
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -173.637515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.637515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.106805 (E_RNA)
where:
Base-Base interactions energy: -116.109
where: short stacking energy: -39.534
Base-Backbone interact. energy: -0.316
local terms energy: -63.681332
where:
bonds (distance) C4'-P energy: -14.258
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -12.858
flat angles P-C4'-P energy: -10.508
tors. eta vs tors. theta energy: -8.331
Dist. restrs. and SS energy: 6.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -102.862494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.862494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.513782 (E_RNA)
where:
Base-Base interactions energy: -73.341
where: short stacking energy: -33.261
Base-Backbone interact. energy: -0.191
local terms energy: -44.980953
where:
bonds (distance) C4'-P energy: -11.231
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -8.780
flat angles P-C4'-P energy: -4.737
tors. eta vs tors. theta energy: -3.725
Dist. restrs. and SS energy: 15.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -121.991580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.473815 (E_RNA)
where:
Base-Base interactions energy: -77.849
where: short stacking energy: -28.766
Base-Backbone interact. energy: 0.155
local terms energy: -55.779545
where:
bonds (distance) C4'-P energy: -15.412
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -13.921
flat angles P-C4'-P energy: -5.769
tors. eta vs tors. theta energy: -4.615
Dist. restrs. and SS energy: 11.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -236.739289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.969587 (E_RNA)
where:
Base-Base interactions energy: -155.075
where: short stacking energy: -68.309
Base-Backbone interact. energy: -0.319
local terms energy: -81.575019
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -17.447
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: -13.667
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -235.505089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.505089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.564069 (E_RNA)
where:
Base-Base interactions energy: -154.791
where: short stacking energy: -68.923
Base-Backbone interact. energy: -0.312
local terms energy: -80.461642
where:
bonds (distance) C4'-P energy: -17.552
bonds (distance) P-C4' energy: -13.017
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -20.305
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -225.451562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.451562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.525601 (E_RNA)
where:
Base-Base interactions energy: -144.906
where: short stacking energy: -59.648
Base-Backbone interact. energy: -0.645
local terms energy: -79.974037
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -11.378
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -18.246
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -195.277145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.277145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.516684 (E_RNA)
where:
Base-Base interactions energy: -122.018
where: short stacking energy: -50.348
Base-Backbone interact. energy: -0.641
local terms energy: -72.858117
where:
bonds (distance) C4'-P energy: -13.450
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -16.409
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -11.561
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -178.077602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.077602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.042560 (E_RNA)
where:
Base-Base interactions energy: -115.141
where: short stacking energy: -42.769
Base-Backbone interact. energy: -0.258
local terms energy: -67.643426
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -14.603
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -8.788
Dist. restrs. and SS energy: 4.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -183.387799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.387799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.049204 (E_RNA)
where:
Base-Base interactions energy: -122.245
where: short stacking energy: -41.287
Base-Backbone interact. energy: -0.406
local terms energy: -61.668881
where:
bonds (distance) C4'-P energy: -13.875
bonds (distance) P-C4' energy: -13.205
flat angles C4'-P-C4' energy: -15.727
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -9.167
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -112.624347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.624347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.469937 (E_RNA)
where:
Base-Base interactions energy: -71.777
where: short stacking energy: -28.246
Base-Backbone interact. energy: -0.493
local terms energy: -51.199766
where:
bonds (distance) C4'-P energy: -10.989
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -13.518
flat angles P-C4'-P energy: -5.057
tors. eta vs tors. theta energy: -3.789
Dist. restrs. and SS energy: 10.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -79.019302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.019302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.914597 (E_RNA)
where:
Base-Base interactions energy: -43.590
where: short stacking energy: -14.803
Base-Backbone interact. energy: -0.773
local terms energy: -42.551398
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -14.449
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -7.729
tors. eta vs tors. theta energy: -1.150
Dist. restrs. and SS energy: 7.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -236.512934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.512934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.538284 (E_RNA)
where:
Base-Base interactions energy: -156.005
where: short stacking energy: -63.555
Base-Backbone interact. energy: -0.480
local terms energy: -80.053944
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -12.691
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -18.006
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: 2
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -230.614597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.614597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.745938 (E_RNA)
where:
Base-Base interactions energy: -149.950
where: short stacking energy: -65.878
Base-Backbone interact. energy: 0.395
local terms energy: -81.190976
where:
bonds (distance) C4'-P energy: -19.295
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -16.323
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -17.109
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: 5
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -223.870965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.870965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.414111 (E_RNA)
where:
Base-Base interactions energy: -143.987
where: short stacking energy: -64.810
Base-Backbone interact. energy: -0.280
local terms energy: -80.688460
where:
bonds (distance) C4'-P energy: -10.977
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -17.676
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -20.499
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -193.228363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.228363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.595941 (E_RNA)
where:
Base-Base interactions energy: -130.900
where: short stacking energy: -53.342
Base-Backbone interact. energy: -0.096
local terms energy: -62.821749
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -9.111
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -12.490
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -162.787528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.787528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.978553 (E_RNA)
where:
Base-Base interactions energy: -101.633
where: short stacking energy: -35.972
Base-Backbone interact. energy: 1.336
local terms energy: -69.682008
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -12.495
flat angles P-C4'-P energy: -9.355
tors. eta vs tors. theta energy: -14.295
Dist. restrs. and SS energy: 7.191 (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: 149
Temperature: 1.221429
Total energy: -189.155821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.155821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.688314 (E_RNA)
where:
Base-Base interactions energy: -125.146
where: short stacking energy: -45.842
Base-Backbone interact. energy: -1.409
local terms energy: -63.133598
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -9.862
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -10.606
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: 1
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -140.943037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.943037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.706642 (E_RNA)
where:
Base-Base interactions energy: -92.852
where: short stacking energy: -36.360
Base-Backbone interact. energy: -0.533
local terms energy: -50.321814
where:
bonds (distance) C4'-P energy: -14.443
bonds (distance) P-C4' energy: -13.347
flat angles C4'-P-C4' energy: -6.965
flat angles P-C4'-P energy: -8.362
tors. eta vs tors. theta energy: -7.205
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -91.783224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.783224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.666765 (E_RNA)
where:
Base-Base interactions energy: -54.965
where: short stacking energy: -16.543
Base-Backbone interact. energy: -1.667
local terms energy: -48.292922
where:
bonds (distance) C4'-P energy: -10.597
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -8.380
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: 0.460
Dist. restrs. and SS energy: 12.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -238.044281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.044281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.360619 (E_RNA)
where:
Base-Base interactions energy: -155.634
where: short stacking energy: -70.374
Base-Backbone interact. energy: -0.269
local terms energy: -82.457163
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -15.442
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -16.081
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: 2, replica: 2
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -221.664831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.664831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.037168 (E_RNA)
where:
Base-Base interactions energy: -146.825
where: short stacking energy: -66.463
Base-Backbone interact. energy: -0.694
local terms energy: -75.397861
where:
bonds (distance) C4'-P energy: -12.857
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -17.101
flat angles P-C4'-P energy: -11.535
tors. eta vs tors. theta energy: -18.537
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -220.723923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.723923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.929700 (E_RNA)
where:
Base-Base interactions energy: -145.165
where: short stacking energy: -59.935
Base-Backbone interact. energy: -0.296
local terms energy: -75.469365
where:
bonds (distance) C4'-P energy: -14.246
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -16.436
flat angles P-C4'-P energy: -6.441
tors. eta vs tors. theta energy: -19.508
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -203.659883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.659883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.884184 (E_RNA)
where:
Base-Base interactions energy: -138.796
where: short stacking energy: -56.363
Base-Backbone interact. energy: -0.087
local terms energy: -65.244722
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -11.773
flat angles P-C4'-P energy: -10.000
tors. eta vs tors. theta energy: -11.671
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -175.042738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.042738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.553180 (E_RNA)
where:
Base-Base interactions energy: -116.078
where: short stacking energy: -36.546
Base-Backbone interact. energy: -0.755
local terms energy: -58.720258
where:
bonds (distance) C4'-P energy: -10.828
bonds (distance) P-C4' energy: -15.677
flat angles C4'-P-C4' energy: -14.981
flat angles P-C4'-P energy: -7.781
tors. eta vs tors. theta energy: -9.454
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: 6, replica: 4
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -164.828585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.828585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.639347 (E_RNA)
where:
Base-Base interactions energy: -107.957
where: short stacking energy: -35.915
Base-Backbone interact. energy: -1.274
local terms energy: -63.408495
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -12.837
flat angles P-C4'-P energy: -10.560
tors. eta vs tors. theta energy: -10.399
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -135.489794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.489794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.440829 (E_RNA)
where:
Base-Base interactions energy: -84.558
where: short stacking energy: -32.137
Base-Backbone interact. energy: -0.330
local terms energy: -61.553395
where:
bonds (distance) C4'-P energy: -11.602
bonds (distance) P-C4' energy: -15.696
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -8.277
Dist. restrs. and SS energy: 10.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -107.931174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.931174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.187538 (E_RNA)
where:
Base-Base interactions energy: -67.011
where: short stacking energy: -27.345
Base-Backbone interact. energy: -1.138
local terms energy: -48.725976
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -12.157
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -1.986
tors. eta vs tors. theta energy: -2.449
Dist. restrs. and SS energy: 8.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -237.791301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.791301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.135491 (E_RNA)
where:
Base-Base interactions energy: -150.639
where: short stacking energy: -60.986
Base-Backbone interact. energy: -0.308
local terms energy: -87.611668
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -13.454
tors. eta vs tors. theta energy: -18.770
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -225.540830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.904880 (E_RNA)
where:
Base-Base interactions energy: -145.629
where: short stacking energy: -60.192
Base-Backbone interact. energy: 0.340
local terms energy: -80.616661
where:
bonds (distance) C4'-P energy: -10.954
bonds (distance) P-C4' energy: -19.748
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -14.243
tors. eta vs tors. theta energy: -18.206
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: 3, replica: 2
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -204.957981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.591079 (E_RNA)
where:
Base-Base interactions energy: -133.959
where: short stacking energy: -54.219
Base-Backbone interact. energy: 1.134
local terms energy: -72.766127
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -16.406
flat angles C4'-P-C4' energy: -15.122
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -15.480
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -206.174700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.174700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.561316 (E_RNA)
where:
Base-Base interactions energy: -133.812
where: short stacking energy: -54.675
Base-Backbone interact. energy: -0.081
local terms energy: -72.667832
where:
bonds (distance) C4'-P energy: -15.056
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -18.981
flat angles P-C4'-P energy: -10.131
tors. eta vs tors. theta energy: -12.724
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -186.382524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.382524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.012998 (E_RNA)
where:
Base-Base interactions energy: -125.769
where: short stacking energy: -47.761
Base-Backbone interact. energy: 0.747
local terms energy: -63.019371
where:
bonds (distance) C4'-P energy: -14.438
bonds (distance) P-C4' energy: -11.905
flat angles C4'-P-C4' energy: -15.250
flat angles P-C4'-P energy: -10.977
tors. eta vs tors. theta energy: -10.449
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -167.565167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.565167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.312452 (E_RNA)
where:
Base-Base interactions energy: -106.645
where: short stacking energy: -40.148
Base-Backbone interact. energy: -0.626
local terms energy: -66.735291
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -15.436
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -11.343
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -168.541327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.541327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.359927 (E_RNA)
where:
Base-Base interactions energy: -107.280
where: short stacking energy: -41.082
Base-Backbone interact. energy: -0.590
local terms energy: -66.490651
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -12.815
flat angles P-C4'-P energy: -6.996
tors. eta vs tors. theta energy: -9.503
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -83.702871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.702871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.714845 (E_RNA)
where:
Base-Base interactions energy: -45.780
where: short stacking energy: -11.968
Base-Backbone interact. energy: 0.393
local terms energy: -49.539061
where:
bonds (distance) C4'-P energy: -13.002
bonds (distance) P-C4' energy: -14.604
flat angles C4'-P-C4' energy: -13.587
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -1.346
Dist. restrs. and SS energy: 11.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -233.555299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.555299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.708277 (E_RNA)
where:
Base-Base interactions energy: -145.211
where: short stacking energy: -62.397
Base-Backbone interact. energy: -0.064
local terms energy: -88.496419
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -238.497356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.497356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.807130 (E_RNA)
where:
Base-Base interactions energy: -157.919
where: short stacking energy: -71.043
Base-Backbone interact. energy: -0.241
local terms energy: -82.238588
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -13.681
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -23.540
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -198.341550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.341550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.496560 (E_RNA)
where:
Base-Base interactions energy: -128.540
where: short stacking energy: -48.441
Base-Backbone interact. energy: -0.378
local terms energy: -69.578744
where:
bonds (distance) C4'-P energy: -15.052
bonds (distance) P-C4' energy: -16.201
flat angles C4'-P-C4' energy: -15.181
flat angles P-C4'-P energy: -11.626
tors. eta vs tors. theta energy: -11.520
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -197.516486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.516486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.652927 (E_RNA)
where:
Base-Base interactions energy: -119.532
where: short stacking energy: -50.350
Base-Backbone interact. energy: 0.031
local terms energy: -79.151831
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -16.912
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -13.855
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -188.588426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.588426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.289874 (E_RNA)
where:
Base-Base interactions energy: -121.803
where: short stacking energy: -43.783
Base-Backbone interact. energy: -1.195
local terms energy: -66.291210
where:
bonds (distance) C4'-P energy: -15.409
bonds (distance) P-C4' energy: -11.011
flat angles C4'-P-C4' energy: -17.892
flat angles P-C4'-P energy: -10.466
tors. eta vs tors. theta energy: -11.512
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -175.555213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.555213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.981729 (E_RNA)
where:
Base-Base interactions energy: -121.177
where: short stacking energy: -45.372
Base-Backbone interact. energy: -0.551
local terms energy: -62.913267
where:
bonds (distance) C4'-P energy: -11.825
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -10.170
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -10.425
Dist. restrs. and SS energy: 6.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -177.754658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.457303 (E_RNA)
where:
Base-Base interactions energy: -118.474
where: short stacking energy: -47.799
Base-Backbone interact. energy: -0.379
local terms energy: -59.604897
where:
bonds (distance) C4'-P energy: -15.440
bonds (distance) P-C4' energy: -12.969
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -7.236
tors. eta vs tors. theta energy: -10.762
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -81.493311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.493311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.047482 (E_RNA)
where:
Base-Base interactions energy: -57.374
where: short stacking energy: -16.184
Base-Backbone interact. energy: 1.417
local terms energy: -36.091077
where:
bonds (distance) C4'-P energy: -11.864
bonds (distance) P-C4' energy: -8.237
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -1.988
tors. eta vs tors. theta energy: -0.559
Dist. restrs. and SS energy: 10.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -238.226877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.226877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.383572 (E_RNA)
where:
Base-Base interactions energy: -148.649
where: short stacking energy: -66.072
Base-Backbone interact. energy: -0.161
local terms energy: -89.660857
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -10.856
tors. eta vs tors. theta energy: -21.632
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -232.610630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.610630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.035676 (E_RNA)
where:
Base-Base interactions energy: -150.477
where: short stacking energy: -66.874
Base-Backbone interact. energy: -0.270
local terms energy: -84.718625
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -23.450
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -203.485029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.485029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.106982 (E_RNA)
where:
Base-Base interactions energy: -133.257
where: short stacking energy: -48.379
Base-Backbone interact. energy: -0.000
local terms energy: -71.192244
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -14.526
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -9.650
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -208.222671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.222671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.814790 (E_RNA)
where:
Base-Base interactions energy: -137.075
where: short stacking energy: -60.292
Base-Backbone interact. energy: -0.422
local terms energy: -71.317663
where:
bonds (distance) C4'-P energy: -15.892
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -15.053
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -191.780518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.780518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.903549 (E_RNA)
where:
Base-Base interactions energy: -130.151
where: short stacking energy: -48.481
Base-Backbone interact. energy: -0.975
local terms energy: -61.388391
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -8.275
flat angles C4'-P-C4' energy: -13.047
flat angles P-C4'-P energy: -9.502
tors. eta vs tors. theta energy: -12.583
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -164.777275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.777275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.562587 (E_RNA)
where:
Base-Base interactions energy: -100.755
where: short stacking energy: -44.914
Base-Backbone interact. energy: -0.402
local terms energy: -64.405722
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -13.530
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -5.863
tors. eta vs tors. theta energy: -11.731
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. 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: -162.125130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.125130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.556994 (E_RNA)
where:
Base-Base interactions energy: -120.594
where: short stacking energy: -46.225
Base-Backbone interact. energy: -0.354
local terms energy: -46.644966
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -9.219
flat angles C4'-P-C4' energy: -6.628
flat angles P-C4'-P energy: -5.595
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -84.566689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.566689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.886601 (E_RNA)
where:
Base-Base interactions energy: -53.612
where: short stacking energy: -28.929
Base-Backbone interact. energy: -0.501
local terms energy: -42.515639
where:
bonds (distance) C4'-P energy: -7.764
bonds (distance) P-C4' energy: -16.348
flat angles C4'-P-C4' energy: -9.948
flat angles P-C4'-P energy: -7.867
tors. eta vs tors. theta energy: -0.588
Dist. restrs. and SS energy: 11.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -233.504045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.685815 (E_RNA)
where:
Base-Base interactions energy: -152.670
where: short stacking energy: -65.553
Base-Backbone interact. energy: -0.396
local terms energy: -81.620259
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -17.385
flat angles P-C4'-P energy: -12.171
tors. eta vs tors. theta energy: -19.535
Dist. restrs. and SS energy: 1.182 (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: 8
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -231.733425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.733425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.107737 (E_RNA)
where:
Base-Base interactions energy: -153.046
where: short stacking energy: -69.534
Base-Backbone interact. energy: -0.253
local terms energy: -79.129818
where:
bonds (distance) C4'-P energy: -12.857
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -20.312
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -212.261564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.261564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.556362 (E_RNA)
where:
Base-Base interactions energy: -138.218
where: short stacking energy: -52.680
Base-Backbone interact. energy: -0.546
local terms energy: -73.792487
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -14.250
flat angles C4'-P-C4' energy: -16.460
flat angles P-C4'-P energy: -13.879
tors. eta vs tors. theta energy: -15.879
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -210.860667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.860667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.906732 (E_RNA)
where:
Base-Base interactions energy: -142.466
where: short stacking energy: -52.972
Base-Backbone interact. energy: -0.432
local terms energy: -68.009245
where:
bonds (distance) C4'-P energy: -15.950
bonds (distance) P-C4' energy: -15.394
flat angles C4'-P-C4' energy: -17.688
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -12.420
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -187.170973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.170973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.993842 (E_RNA)
where:
Base-Base interactions energy: -121.029
where: short stacking energy: -43.047
Base-Backbone interact. energy: -0.057
local terms energy: -66.940657
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -12.419
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -8.438
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -144.888675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.888675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.840707 (E_RNA)
where:
Base-Base interactions energy: -87.766
where: short stacking energy: -33.483
Base-Backbone interact. energy: -0.130
local terms energy: -58.944333
where:
bonds (distance) C4'-P energy: -12.551
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -15.656
flat angles P-C4'-P energy: -5.049
tors. eta vs tors. theta energy: -8.642
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -145.815286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.815286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.073573 (E_RNA)
where:
Base-Base interactions energy: -92.124
where: short stacking energy: -29.680
Base-Backbone interact. energy: -0.125
local terms energy: -56.824882
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -12.111
flat angles P-C4'-P energy: -10.560
tors. eta vs tors. theta energy: -5.698
Dist. restrs. and SS energy: 3.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -111.446072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.446072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.165333 (E_RNA)
where:
Base-Base interactions energy: -59.174
where: short stacking energy: -27.424
Base-Backbone interact. energy: 1.600
local terms energy: -65.551456
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -14.378
flat angles C4'-P-C4' energy: -15.530
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: -9.600
Dist. restrs. and SS energy: 10.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -233.141724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.141724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.387985 (E_RNA)
where:
Base-Base interactions energy: -150.730
where: short stacking energy: -63.931
Base-Backbone interact. energy: -0.450
local terms energy: -83.314443
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -15.506
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: -19.240
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -228.047993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.047993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.528140 (E_RNA)
where:
Base-Base interactions energy: -155.863
where: short stacking energy: -62.595
Base-Backbone interact. energy: -0.409
local terms energy: -73.996993
where:
bonds (distance) C4'-P energy: -12.178
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -11.923
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -18.874
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -215.592967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.592967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.757539 (E_RNA)
where:
Base-Base interactions energy: -140.031
where: short stacking energy: -54.719
Base-Backbone interact. energy: -0.569
local terms energy: -76.157384
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -15.274
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -15.494
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -203.987654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.987654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.606542 (E_RNA)
where:
Base-Base interactions energy: -131.625
where: short stacking energy: -51.283
Base-Backbone interact. energy: -0.497
local terms energy: -72.603572
where:
bonds (distance) C4'-P energy: -12.667
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -14.041
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -13.562
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -184.810328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.810328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.255429 (E_RNA)
where:
Base-Base interactions energy: -122.472
where: short stacking energy: -38.418
Base-Backbone interact. energy: -3.459
local terms energy: -59.730252
where:
bonds (distance) C4'-P energy: -14.011
bonds (distance) P-C4' energy: -13.534
flat angles C4'-P-C4' energy: -11.702
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -8.025
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -146.410741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.410741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.369604 (E_RNA)
where:
Base-Base interactions energy: -91.097
where: short stacking energy: -33.412
Base-Backbone interact. energy: -0.445
local terms energy: -59.827915
where:
bonds (distance) C4'-P energy: -11.869
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -15.028
flat angles P-C4'-P energy: -9.935
tors. eta vs tors. theta energy: -6.068
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. 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: -126.380919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.380919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.001716 (E_RNA)
where:
Base-Base interactions energy: -77.857
where: short stacking energy: -29.129
Base-Backbone interact. energy: -0.286
local terms energy: -55.859281
where:
bonds (distance) C4'-P energy: -11.469
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -13.202
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -5.255
Dist. restrs. and SS energy: 7.621 (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: 155
Temperature: 1.350000
Total energy: -108.939128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.939128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.179287 (E_RNA)
where:
Base-Base interactions energy: -68.812
where: short stacking energy: -26.345
Base-Backbone interact. energy: -0.749
local terms energy: -49.349164
where:
bonds (distance) C4'-P energy: -10.447
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -12.629
flat angles P-C4'-P energy: -3.448
tors. eta vs tors. theta energy: -4.013
Dist. restrs. and SS energy: 9.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -227.808833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.808833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.903227 (E_RNA)
where:
Base-Base interactions energy: -154.654
where: short stacking energy: -63.636
Base-Backbone interact. energy: -0.473
local terms energy: -73.860204
where:
bonds (distance) C4'-P energy: -11.756
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -12.733
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -18.383
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -229.175174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.175174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.736595 (E_RNA)
where:
Base-Base interactions energy: -149.598
where: short stacking energy: -70.224
Base-Backbone interact. energy: -0.261
local terms energy: -79.877636
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -17.417
flat angles P-C4'-P energy: -8.272
tors. eta vs tors. theta energy: -19.020
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -209.624559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.624559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.433949 (E_RNA)
where:
Base-Base interactions energy: -142.321
where: short stacking energy: -49.839
Base-Backbone interact. energy: 0.584
local terms energy: -68.697172
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -13.589
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -12.547
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -207.967881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.967881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.069443 (E_RNA)
where:
Base-Base interactions energy: -139.653
where: short stacking energy: -54.132
Base-Backbone interact. energy: 0.303
local terms energy: -68.719660
where:
bonds (distance) C4'-P energy: -13.014
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -16.372
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -11.355
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -190.123461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.123461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.642966 (E_RNA)
where:
Base-Base interactions energy: -124.865
where: short stacking energy: -43.957
Base-Backbone interact. energy: -1.254
local terms energy: -67.379783
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -13.122
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -142.414358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.414358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.799249 (E_RNA)
where:
Base-Base interactions energy: -93.673
where: short stacking energy: -31.063
Base-Backbone interact. energy: 0.036
local terms energy: -54.468672
where:
bonds (distance) C4'-P energy: -10.850
bonds (distance) P-C4' energy: -10.242
flat angles C4'-P-C4' energy: -12.021
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -9.507
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.306 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -92.450688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.375136 (E_RNA)
where:
Base-Base interactions energy: -55.488
where: short stacking energy: -29.439
Base-Backbone interact. energy: -0.339
local terms energy: -53.746745
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -12.707
flat angles C4'-P-C4' energy: -13.580
flat angles P-C4'-P energy: -5.974
tors. eta vs tors. theta energy: -6.493
Dist. restrs. and SS energy: 15.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -115.318814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.546277 (E_RNA)
where:
Base-Base interactions energy: -79.855
where: short stacking energy: -22.336
Base-Backbone interact. energy: -0.962
local terms energy: -39.201008
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -9.030
flat angles C4'-P-C4' energy: -10.010
flat angles P-C4'-P energy: -5.350
tors. eta vs tors. theta energy: -1.292
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -218.971108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.971108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.339708 (E_RNA)
where:
Base-Base interactions energy: -157.652
where: short stacking energy: -69.636
Base-Backbone interact. energy: -0.391
local terms energy: -61.443204
where:
bonds (distance) C4'-P energy: -7.488
bonds (distance) P-C4' energy: -10.418
flat angles C4'-P-C4' energy: -13.109
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -17.627
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -218.378500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.378500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.059609 (E_RNA)
where:
Base-Base interactions energy: -138.015
where: short stacking energy: -61.429
Base-Backbone interact. energy: -0.423
local terms energy: -80.660826
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -18.745
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -17.937
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -208.153436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.153436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.166010 (E_RNA)
where:
Base-Base interactions energy: -133.331
where: short stacking energy: -54.091
Base-Backbone interact. energy: -0.309
local terms energy: -75.526162
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -19.273
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -10.744
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -194.861731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.861731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.307417 (E_RNA)
where:
Base-Base interactions energy: -123.059
where: short stacking energy: -35.956
Base-Backbone interact. energy: -0.540
local terms energy: -71.709189
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -6.908
tors. eta vs tors. theta energy: -11.409
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -183.733920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.008565 (E_RNA)
where:
Base-Base interactions energy: -128.562
where: short stacking energy: -46.969
Base-Backbone interact. energy: -0.807
local terms energy: -56.419600
where:
bonds (distance) C4'-P energy: -10.033
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -12.229
flat angles P-C4'-P energy: -7.360
tors. eta vs tors. theta energy: -11.911
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -141.349992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.349992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.148050 (E_RNA)
where:
Base-Base interactions energy: -91.521
where: short stacking energy: -43.908
Base-Backbone interact. energy: -0.105
local terms energy: -62.521483
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -8.710
tors. eta vs tors. theta energy: -8.746
Dist. restrs. and SS energy: 12.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -101.593120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.593120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.209842 (E_RNA)
where:
Base-Base interactions energy: -61.767
where: short stacking energy: -22.195
Base-Backbone interact. energy: -0.404
local terms energy: -48.808683
where:
bonds (distance) C4'-P energy: -12.911
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -7.790
flat angles P-C4'-P energy: -6.771
tors. eta vs tors. theta energy: -5.353
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -114.175956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.175956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.094607 (E_RNA)
where:
Base-Base interactions energy: -72.356
where: short stacking energy: -26.199
Base-Backbone interact. energy: 1.159
local terms energy: -50.897406
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -9.904
flat angles C4'-P-C4' energy: -13.410
flat angles P-C4'-P energy: -6.901
tors. eta vs tors. theta energy: -6.571
Dist. restrs. and SS energy: 7.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -226.819880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.819880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.978281 (E_RNA)
where:
Base-Base interactions energy: -153.229
where: short stacking energy: -65.366
Base-Backbone interact. energy: -0.369
local terms energy: -74.521482
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -8.368
tors. eta vs tors. theta energy: -16.734
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -228.906906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.906906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.116586 (E_RNA)
where:
Base-Base interactions energy: -152.706
where: short stacking energy: -60.978
Base-Backbone interact. energy: -0.520
local terms energy: -77.848220
where:
bonds (distance) C4'-P energy: -15.356
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -15.559
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -17.860
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -204.815080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.994155 (E_RNA)
where:
Base-Base interactions energy: -137.666
where: short stacking energy: -52.211
Base-Backbone interact. energy: -0.379
local terms energy: -66.948766
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -13.530
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -8.634
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -200.951057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.951057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.989189 (E_RNA)
where:
Base-Base interactions energy: -136.520
where: short stacking energy: -50.414
Base-Backbone interact. energy: -0.197
local terms energy: -65.228216
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -7.154
tors. eta vs tors. theta energy: -12.046
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -170.885570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.885570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.779584 (E_RNA)
where:
Base-Base interactions energy: -113.940
where: short stacking energy: -37.980
Base-Backbone interact. energy: -0.185
local terms energy: -62.814471
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -3.721
tors. eta vs tors. theta energy: -7.662
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -174.738792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.738792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.951663 (E_RNA)
where:
Base-Base interactions energy: -114.231
where: short stacking energy: -33.268
Base-Backbone interact. energy: -1.320
local terms energy: -63.236576
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -15.108
flat angles C4'-P-C4' energy: -10.117
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -10.643
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -154.083911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.083911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.367614 (E_RNA)
where:
Base-Base interactions energy: -99.083
where: short stacking energy: -45.762
Base-Backbone interact. energy: -0.263
local terms energy: -62.207881
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -18.998
flat angles C4'-P-C4' energy: -7.070
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -12.585
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -105.114672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.114672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.765297 (E_RNA)
where:
Base-Base interactions energy: -55.391
where: short stacking energy: -21.470
Base-Backbone interact. energy: -0.396
local terms energy: -57.562443
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -16.059
flat angles C4'-P-C4' energy: -15.635
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -2.338
Dist. restrs. and SS energy: 7.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -231.266453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.266453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.426527 (E_RNA)
where:
Base-Base interactions energy: -155.440
where: short stacking energy: -67.215
Base-Backbone interact. energy: -0.401
local terms energy: -76.145264
where:
bonds (distance) C4'-P energy: -13.052
bonds (distance) P-C4' energy: -20.072
flat angles C4'-P-C4' energy: -17.821
flat angles P-C4'-P energy: -8.424
tors. eta vs tors. theta energy: -16.775
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -222.880668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.880668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.036726 (E_RNA)
where:
Base-Base interactions energy: -149.194
where: short stacking energy: -61.312
Base-Backbone interact. energy: -0.454
local terms energy: -73.388758
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -16.892
flat angles C4'-P-C4' energy: -15.935
flat angles P-C4'-P energy: -12.237
tors. eta vs tors. theta energy: -13.364
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: 8
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -219.440527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.440527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.652132 (E_RNA)
where:
Base-Base interactions energy: -146.649
where: short stacking energy: -65.340
Base-Backbone interact. energy: -0.382
local terms energy: -74.300908
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -13.357
flat angles C4'-P-C4' energy: -15.684
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -16.318
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -202.763283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.835469 (E_RNA)
where:
Base-Base interactions energy: -134.123
where: short stacking energy: -51.647
Base-Backbone interact. energy: -0.245
local terms energy: -68.468220
where:
bonds (distance) C4'-P energy: -16.672
bonds (distance) P-C4' energy: -12.071
flat angles C4'-P-C4' energy: -17.945
flat angles P-C4'-P energy: -8.404
tors. eta vs tors. theta energy: -13.375
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: 159
Temperature: 1.157143
Total energy: -187.089474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.089474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.488036 (E_RNA)
where:
Base-Base interactions energy: -128.894
where: short stacking energy: -49.842
Base-Backbone interact. energy: -0.269
local terms energy: -64.853039
where:
bonds (distance) C4'-P energy: -11.188
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -15.810
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -14.688
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -161.616616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.616616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.865267 (E_RNA)
where:
Base-Base interactions energy: -106.912
where: short stacking energy: -39.323
Base-Backbone interact. energy: -2.036
local terms energy: -58.012510
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -8.466
flat angles C4'-P-C4' energy: -14.315
flat angles P-C4'-P energy: -6.296
tors. eta vs tors. theta energy: -12.158
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -151.391126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.391126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.703250 (E_RNA)
where:
Base-Base interactions energy: -97.969
where: short stacking energy: -36.891
Base-Backbone interact. energy: -0.845
local terms energy: -55.889134
where:
bonds (distance) C4'-P energy: -9.065
bonds (distance) P-C4' energy: -14.035
flat angles C4'-P-C4' energy: -16.450
flat angles P-C4'-P energy: -6.652
tors. eta vs tors. theta energy: -9.688
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -105.340839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.340839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.522903 (E_RNA)
where:
Base-Base interactions energy: -70.679
where: short stacking energy: -24.737
Base-Backbone interact. energy: 3.257
local terms energy: -47.593590
where:
bonds (distance) C4'-P energy: -10.183
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -11.239
flat angles P-C4'-P energy: -9.869
tors. eta vs tors. theta energy: 2.247
Dist. restrs. and SS energy: 9.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -236.777595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.777595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.777595 (E_RNA)
where:
Base-Base interactions energy: -153.657
where: short stacking energy: -68.577
Base-Backbone interact. energy: -0.290
local terms energy: -84.891411
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -19.815
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -17.389
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -228.320676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.320676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.672836 (E_RNA)
where:
Base-Base interactions energy: -149.700
where: short stacking energy: -65.735
Base-Backbone interact. energy: 0.971
local terms energy: -79.943178
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -16.853
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: 3, replica: 2
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -216.912294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.912294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.266184 (E_RNA)
where:
Base-Base interactions energy: -138.163
where: short stacking energy: -51.632
Base-Backbone interact. energy: -0.583
local terms energy: -78.520302
where:
bonds (distance) C4'-P energy: -13.739
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -14.962
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: 8
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -214.867276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.867276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.964812 (E_RNA)
where:
Base-Base interactions energy: -143.425
where: short stacking energy: -56.954
Base-Backbone interact. energy: 0.540
local terms energy: -73.786115
where:
bonds (distance) C4'-P energy: -11.740
bonds (distance) P-C4' energy: -14.633
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -16.587
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -185.977653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.162339 (E_RNA)
where:
Base-Base interactions energy: -124.428
where: short stacking energy: -54.959
Base-Backbone interact. energy: -2.012
local terms energy: -62.440169
where:
bonds (distance) C4'-P energy: -15.488
bonds (distance) P-C4' energy: -8.957
flat angles C4'-P-C4' energy: -12.440
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -165.009222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.009222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.041135 (E_RNA)
where:
Base-Base interactions energy: -100.966
where: short stacking energy: -35.524
Base-Backbone interact. energy: -0.177
local terms energy: -69.762765
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -6.890
tors. eta vs tors. theta energy: -12.165
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -171.848333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.312839 (E_RNA)
where:
Base-Base interactions energy: -118.333
where: short stacking energy: -47.612
Base-Backbone interact. energy: -0.445
local terms energy: -53.535130
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -13.309
flat angles C4'-P-C4' energy: -14.866
flat angles P-C4'-P energy: -2.787
tors. eta vs tors. theta energy: -6.488
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -90.722920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.722920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.879543 (E_RNA)
where:
Base-Base interactions energy: -60.735
where: short stacking energy: -15.805
Base-Backbone interact. energy: -0.466
local terms energy: -39.678782
where:
bonds (distance) C4'-P energy: -7.148
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -8.320
flat angles P-C4'-P energy: -5.032
tors. eta vs tors. theta energy: -0.327
Dist. restrs. and SS energy: 10.157 (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: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -243.064332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.119401 (E_RNA)
where:
Base-Base interactions energy: -157.494
where: short stacking energy: -70.072
Base-Backbone interact. energy: -0.361
local terms energy: -85.662990
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -17.866
flat angles C4'-P-C4' energy: -19.469
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -18.576
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -225.701039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.701039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.556361 (E_RNA)
where:
Base-Base interactions energy: -145.115
where: short stacking energy: -61.320
Base-Backbone interact. energy: 1.298
local terms energy: -82.959489
where:
bonds (distance) C4'-P energy: -18.028
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -19.520
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -16.721
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -220.943540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.943540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.326076 (E_RNA)
where:
Base-Base interactions energy: -134.418
where: short stacking energy: -51.612
Base-Backbone interact. energy: -0.188
local terms energy: -87.091536
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -17.149
flat angles P-C4'-P energy: -14.917
tors. eta vs tors. theta energy: -15.442
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -184.142633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.142633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.315318 (E_RNA)
where:
Base-Base interactions energy: -123.974
where: short stacking energy: -45.336
Base-Backbone interact. energy: 0.676
local terms energy: -63.623876
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -13.845
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -7.769
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -207.167771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.167771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.765508 (E_RNA)
where:
Base-Base interactions energy: -131.768
where: short stacking energy: -58.998
Base-Backbone interact. energy: -0.268
local terms energy: -77.312879
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -12.087
flat angles P-C4'-P energy: -9.316
tors. eta vs tors. theta energy: -17.895
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -150.221707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.097541 (E_RNA)
where:
Base-Base interactions energy: -101.192
where: short stacking energy: -40.127
Base-Backbone interact. energy: -0.087
local terms energy: -55.211228
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -15.404
flat angles C4'-P-C4' energy: -9.162
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -2.551
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -153.044835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.044835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.811341 (E_RNA)
where:
Base-Base interactions energy: -106.663
where: short stacking energy: -34.596
Base-Backbone interact. energy: -0.225
local terms energy: -47.922530
where:
bonds (distance) C4'-P energy: -5.800
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -9.669
flat angles P-C4'-P energy: -7.496
tors. eta vs tors. theta energy: -10.775
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -62.202677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.202677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.788552 (E_RNA)
where:
Base-Base interactions energy: -36.189
where: short stacking energy: -12.660
Base-Backbone interact. energy: -2.201
local terms energy: -46.399265
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -17.231
flat angles C4'-P-C4' energy: -12.515
flat angles P-C4'-P energy: -3.103
tors. eta vs tors. theta energy: 1.988
Dist. restrs. and SS energy: 22.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -235.386287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.386287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.733455 (E_RNA)
where:
Base-Base interactions energy: -151.739
where: short stacking energy: -69.249
Base-Backbone interact. energy: 1.671
local terms energy: -86.421788
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -19.197
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -20.080
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -224.981571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.981571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.137148 (E_RNA)
where:
Base-Base interactions energy: -146.013
where: short stacking energy: -55.879
Base-Backbone interact. energy: 0.641
local terms energy: -80.067624
where:
bonds (distance) C4'-P energy: -16.257
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -14.427
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -16.561
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -217.398104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.398104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.554285 (E_RNA)
where:
Base-Base interactions energy: -142.617
where: short stacking energy: -53.652
Base-Backbone interact. energy: -0.315
local terms energy: -74.958474
where:
bonds (distance) C4'-P energy: -17.202
bonds (distance) P-C4' energy: -16.165
flat angles C4'-P-C4' energy: -17.661
flat angles P-C4'-P energy: -8.296
tors. eta vs tors. theta energy: -15.634
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -189.708105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.708105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.056934 (E_RNA)
where:
Base-Base interactions energy: -125.961
where: short stacking energy: -47.249
Base-Backbone interact. energy: -0.877
local terms energy: -67.416010
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -16.385
flat angles P-C4'-P energy: -3.245
tors. eta vs tors. theta energy: -8.819
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -172.761981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.761981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.503026 (E_RNA)
where:
Base-Base interactions energy: -105.412
where: short stacking energy: -42.633
Base-Backbone interact. energy: 0.031
local terms energy: -70.061477
where:
bonds (distance) C4'-P energy: -14.493
bonds (distance) P-C4' energy: -13.956
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -11.985
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -192.290404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.290404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.190017 (E_RNA)
where:
Base-Base interactions energy: -125.881
where: short stacking energy: -53.475
Base-Backbone interact. energy: 0.287
local terms energy: -69.596071
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -16.393
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -6.941
tors. eta vs tors. theta energy: -13.204
Dist. restrs. and SS energy: 2.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -161.319598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.319598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.287481 (E_RNA)
where:
Base-Base interactions energy: -109.535
where: short stacking energy: -39.837
Base-Backbone interact. energy: -0.329
local terms energy: -54.423558
where:
bonds (distance) C4'-P energy: -10.480
bonds (distance) P-C4' energy: -13.158
flat angles C4'-P-C4' energy: -8.973
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -7.619
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -92.249171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.192559 (E_RNA)
where:
Base-Base interactions energy: -50.067
where: short stacking energy: -16.901
Base-Backbone interact. energy: -0.448
local terms energy: -51.677516
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -12.602
flat angles C4'-P-C4' energy: -15.140
flat angles P-C4'-P energy: -4.009
tors. eta vs tors. theta energy: -3.228
Dist. restrs. and SS energy: 9.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -234.980292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.980292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.342355 (E_RNA)
where:
Base-Base interactions energy: -150.859
where: short stacking energy: -65.551
Base-Backbone interact. energy: -0.351
local terms energy: -87.361755
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -19.382
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -224.203018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.229182 (E_RNA)
where:
Base-Base interactions energy: -143.391
where: short stacking energy: -53.059
Base-Backbone interact. energy: -0.162
local terms energy: -82.369785
where:
bonds (distance) C4'-P energy: -15.412
bonds (distance) P-C4' energy: -15.829
flat angles C4'-P-C4' energy: -18.867
flat angles P-C4'-P energy: -13.340
tors. eta vs tors. theta energy: -18.922
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -220.717030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.717030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.119321 (E_RNA)
where:
Base-Base interactions energy: -144.192
where: short stacking energy: -59.117
Base-Backbone interact. energy: -0.346
local terms energy: -77.197955
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -14.600
tors. eta vs tors. theta energy: -15.786
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -183.962880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.962880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.180269 (E_RNA)
where:
Base-Base interactions energy: -125.242
where: short stacking energy: -33.026
Base-Backbone interact. energy: -0.238
local terms energy: -61.782916
where:
bonds (distance) C4'-P energy: -11.772
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -14.043
flat angles P-C4'-P energy: -6.491
tors. eta vs tors. theta energy: -11.841
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -191.688145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.688145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.493329 (E_RNA)
where:
Base-Base interactions energy: -126.994
where: short stacking energy: -53.976
Base-Backbone interact. energy: 0.775
local terms energy: -67.400519
where:
bonds (distance) C4'-P energy: -15.872
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -8.879
tors. eta vs tors. theta energy: -10.339
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -195.849076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.849076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.365816 (E_RNA)
where:
Base-Base interactions energy: -140.040
where: short stacking energy: -57.145
Base-Backbone interact. energy: 0.857
local terms energy: -58.182131
where:
bonds (distance) C4'-P energy: -14.667
bonds (distance) P-C4' energy: -13.954
flat angles C4'-P-C4' energy: -6.899
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -14.044
Dist. restrs. and SS energy: 1.517 (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: 1
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -162.272176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.272176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.198418 (E_RNA)
where:
Base-Base interactions energy: -105.059
where: short stacking energy: -36.585
Base-Backbone interact. energy: -0.231
local terms energy: -59.908473
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -10.016
flat angles P-C4'-P energy: -6.900
tors. eta vs tors. theta energy: -9.533
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -93.574581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.213555 (E_RNA)
where:
Base-Base interactions energy: -48.609
where: short stacking energy: -20.221
Base-Backbone interact. energy: -0.406
local terms energy: -52.199042
where:
bonds (distance) C4'-P energy: -9.866
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -14.397
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: 0.067
Dist. restrs. and SS energy: 7.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -229.791082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.791082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.340334 (E_RNA)
where:
Base-Base interactions energy: -154.500
where: short stacking energy: -63.904
Base-Backbone interact. energy: -0.155
local terms energy: -76.685239
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -15.400
flat angles P-C4'-P energy: -12.254
tors. eta vs tors. theta energy: -15.667
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -228.681819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.681819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.227455 (E_RNA)
where:
Base-Base interactions energy: -147.916
where: short stacking energy: -62.471
Base-Backbone interact. energy: -0.597
local terms energy: -81.162376
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -16.027
flat angles P-C4'-P energy: -11.178
tors. eta vs tors. theta energy: -17.596
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -216.856231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.856231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.000639 (E_RNA)
where:
Base-Base interactions energy: -145.557
where: short stacking energy: -59.748
Base-Backbone interact. energy: -0.361
local terms energy: -71.292714
where:
bonds (distance) C4'-P energy: -6.233
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -18.649
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -14.565
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -187.566502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.566502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.100712 (E_RNA)
where:
Base-Base interactions energy: -122.078
where: short stacking energy: -50.871
Base-Backbone interact. energy: -0.263
local terms energy: -71.188185
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -17.551
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -12.684
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -187.031713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.031713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.486528 (E_RNA)
where:
Base-Base interactions energy: -116.300
where: short stacking energy: -49.217
Base-Backbone interact. energy: -0.840
local terms energy: -71.593360
where:
bonds (distance) C4'-P energy: -15.930
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -14.738
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -189.887575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.887575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.147833 (E_RNA)
where:
Base-Base interactions energy: -129.958
where: short stacking energy: -46.387
Base-Backbone interact. energy: 1.508
local terms energy: -61.922143
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -9.584
flat angles C4'-P-C4' energy: -13.407
flat angles P-C4'-P energy: -10.427
tors. eta vs tors. theta energy: -14.838
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -103.576679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.241394 (E_RNA)
where:
Base-Base interactions energy: -55.783
where: short stacking energy: -18.133
Base-Backbone interact. energy: -0.309
local terms energy: -59.149740
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -14.558
flat angles C4'-P-C4' energy: -17.108
flat angles P-C4'-P energy: -9.595
tors. eta vs tors. theta energy: -1.077
Dist. restrs. and SS energy: 11.665 (S_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: 164
Temperature: 1.350000
Total energy: -154.889140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.889140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.266699 (E_RNA)
where:
Base-Base interactions energy: -100.704
where: short stacking energy: -35.890
Base-Backbone interact. energy: -0.940
local terms energy: -54.622383
where:
bonds (distance) C4'-P energy: -11.913
bonds (distance) P-C4' energy: -14.186
flat angles C4'-P-C4' energy: -14.768
flat angles P-C4'-P energy: -6.851
tors. eta vs tors. theta energy: -6.904
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -225.370371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.370371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.268737 (E_RNA)
where:
Base-Base interactions energy: -146.109
where: short stacking energy: -60.728
Base-Backbone interact. energy: -0.052
local terms energy: -80.108410
where:
bonds (distance) C4'-P energy: -13.546
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -16.808
flat angles P-C4'-P energy: -12.451
tors. eta vs tors. theta energy: -19.478
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -214.138135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.138135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.258741 (E_RNA)
where:
Base-Base interactions energy: -142.756
where: short stacking energy: -63.092
Base-Backbone interact. energy: -0.380
local terms energy: -71.157648
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -9.934
flat angles P-C4'-P energy: -9.342
tors. eta vs tors. theta energy: -15.974
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -203.283452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.283452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.543644 (E_RNA)
where:
Base-Base interactions energy: -134.999
where: short stacking energy: -49.038
Base-Backbone interact. energy: 0.710
local terms energy: -69.254589
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -10.972
tors. eta vs tors. theta energy: -12.074
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -179.259713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.259713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.931189 (E_RNA)
where:
Base-Base interactions energy: -120.077
where: short stacking energy: -43.821
Base-Backbone interact. energy: -0.068
local terms energy: -61.005359
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -10.082
flat angles C4'-P-C4' energy: -13.400
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -10.444
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -170.078005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.078005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.722242 (E_RNA)
where:
Base-Base interactions energy: -106.009
where: short stacking energy: -38.645
Base-Backbone interact. energy: -0.261
local terms energy: -67.761126
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -18.455
flat angles C4'-P-C4' energy: -10.177
flat angles P-C4'-P energy: -9.800
tors. eta vs tors. theta energy: -11.264
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -197.070609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.070609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.155580 (E_RNA)
where:
Base-Base interactions energy: -140.121
where: short stacking energy: -52.180
Base-Backbone interact. energy: -0.722
local terms energy: -57.574843
where:
bonds (distance) C4'-P energy: -10.747
bonds (distance) P-C4' energy: -12.243
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -7.710
tors. eta vs tors. theta energy: -14.338
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -69.199231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.199231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.789110 (E_RNA)
where:
Base-Base interactions energy: -47.736
where: short stacking energy: -16.283
Base-Backbone interact. energy: -1.913
local terms energy: -34.951600
where:
bonds (distance) C4'-P energy: -8.158
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -10.039
flat angles P-C4'-P energy: 1.188
tors. eta vs tors. theta energy: -0.212
Dist. restrs. and SS energy: 14.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -146.619356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.619356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.435162 (E_RNA)
where:
Base-Base interactions energy: -92.128
where: short stacking energy: -29.504
Base-Backbone interact. energy: -0.591
local terms energy: -55.715712
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -14.105
flat angles C4'-P-C4' energy: -11.237
flat angles P-C4'-P energy: -7.632
tors. eta vs tors. theta energy: -6.134
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -226.384875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.115416 (E_RNA)
where:
Base-Base interactions energy: -141.184
where: short stacking energy: -60.766
Base-Backbone interact. energy: -0.687
local terms energy: -86.908797
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -17.037
flat angles C4'-P-C4' energy: -17.566
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -21.216
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -217.762711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.762711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.014597 (E_RNA)
where:
Base-Base interactions energy: -145.356
where: short stacking energy: -61.618
Base-Backbone interact. energy: -0.037
local terms energy: -74.259172
where:
bonds (distance) C4'-P energy: -11.702
bonds (distance) P-C4' energy: -16.745
flat angles C4'-P-C4' energy: -16.216
flat angles P-C4'-P energy: -12.151
tors. eta vs tors. theta energy: -17.445
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -200.060303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.060303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.424745 (E_RNA)
where:
Base-Base interactions energy: -132.048
where: short stacking energy: -51.046
Base-Backbone interact. energy: -0.447
local terms energy: -67.930011
where:
bonds (distance) C4'-P energy: -11.051
bonds (distance) P-C4' energy: -17.474
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -12.537
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -187.392826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.392826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.192297 (E_RNA)
where:
Base-Base interactions energy: -118.867
where: short stacking energy: -43.157
Base-Backbone interact. energy: -1.196
local terms energy: -69.239032
where:
bonds (distance) C4'-P energy: -15.488
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -8.596
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -218.056110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.056110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.143065 (E_RNA)
where:
Base-Base interactions energy: -137.040
where: short stacking energy: -55.393
Base-Backbone interact. energy: -0.304
local terms energy: -80.799202
where:
bonds (distance) C4'-P energy: -14.868
bonds (distance) P-C4' energy: -20.655
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -13.435
tors. eta vs tors. theta energy: -17.754
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: 4
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -170.488727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.462864 (E_RNA)
where:
Base-Base interactions energy: -119.108
where: short stacking energy: -46.997
Base-Backbone interact. energy: -0.835
local terms energy: -54.350679
where:
bonds (distance) C4'-P energy: -2.107
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -11.896
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -149.575047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.575047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.348781 (E_RNA)
where:
Base-Base interactions energy: -99.002
where: short stacking energy: -25.674
Base-Backbone interact. energy: 1.213
local terms energy: -55.559271
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -14.360
flat angles C4'-P-C4' energy: -8.673
flat angles P-C4'-P energy: -10.892
tors. eta vs tors. theta energy: -5.467
Dist. restrs. and SS energy: 3.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -74.841057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.841057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.629838 (E_RNA)
where:
Base-Base interactions energy: -44.808
where: short stacking energy: -17.252
Base-Backbone interact. energy: 0.533
local terms energy: -45.354779
where:
bonds (distance) C4'-P energy: -14.410
bonds (distance) P-C4' energy: -12.901
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -8.828
tors. eta vs tors. theta energy: 1.646
Dist. restrs. and SS energy: 14.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -222.312024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.312024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.671183 (E_RNA)
where:
Base-Base interactions energy: -147.906
where: short stacking energy: -64.416
Base-Backbone interact. energy: -0.467
local terms energy: -74.297909
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -15.492
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: 2, replica: 3
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -210.204137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.204137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.276503 (E_RNA)
where:
Base-Base interactions energy: -133.968
where: short stacking energy: -53.143
Base-Backbone interact. energy: -0.421
local terms energy: -75.886748
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -10.355
tors. eta vs tors. theta energy: -9.637
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: 2
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -205.773557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.934632 (E_RNA)
where:
Base-Base interactions energy: -139.493
where: short stacking energy: -55.056
Base-Backbone interact. energy: -0.444
local terms energy: -69.119558
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -14.985
flat angles C4'-P-C4' energy: -18.287
flat angles P-C4'-P energy: -7.335
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -224.358729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.358729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.446618 (E_RNA)
where:
Base-Base interactions energy: -145.883
where: short stacking energy: -65.864
Base-Backbone interact. energy: -0.346
local terms energy: -80.247952
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -13.545
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -18.984
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -194.169180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.169180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.451325 (E_RNA)
where:
Base-Base interactions energy: -137.035
where: short stacking energy: -46.993
Base-Backbone interact. energy: -0.530
local terms energy: -57.102928
where:
bonds (distance) C4'-P energy: -11.847
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -6.771
flat angles P-C4'-P energy: -7.231
tors. eta vs tors. theta energy: -14.861
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -168.653298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.653298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.383408 (E_RNA)
where:
Base-Base interactions energy: -110.079
where: short stacking energy: -45.290
Base-Backbone interact. energy: -0.165
local terms energy: -62.138834
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -9.937
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -9.158
tors. eta vs tors. theta energy: -13.857
Dist. restrs. and SS energy: 3.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -158.013378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.998436 (E_RNA)
where:
Base-Base interactions energy: -103.488
where: short stacking energy: -37.001
Base-Backbone interact. energy: -0.482
local terms energy: -57.028732
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -7.253
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -6.850
Dist. restrs. and SS energy: 2.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -101.874173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.874173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.752243 (E_RNA)
where:
Base-Base interactions energy: -74.622
where: short stacking energy: -28.411
Base-Backbone interact. energy: 2.409
local terms energy: -45.538882
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -12.347
flat angles C4'-P-C4' energy: -13.111
flat angles P-C4'-P energy: -4.150
tors. eta vs tors. theta energy: -2.163
Dist. restrs. and SS energy: 15.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -213.548369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.548369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.713583 (E_RNA)
where:
Base-Base interactions energy: -142.787
where: short stacking energy: -57.709
Base-Backbone interact. energy: -0.463
local terms energy: -70.464134
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -12.396
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -231.751534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.751534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.089167 (E_RNA)
where:
Base-Base interactions energy: -152.521
where: short stacking energy: -59.402
Base-Backbone interact. energy: 0.245
local terms energy: -79.813112
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -10.197
tors. eta vs tors. theta energy: -18.294
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -225.806102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.806102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.459055 (E_RNA)
where:
Base-Base interactions energy: -152.373
where: short stacking energy: -64.229
Base-Backbone interact. energy: -0.654
local terms energy: -73.803555
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -13.979
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -16.539
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -205.593289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.593289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.554818 (E_RNA)
where:
Base-Base interactions energy: -132.307
where: short stacking energy: -51.395
Base-Backbone interact. energy: -0.446
local terms energy: -76.050113
where:
bonds (distance) C4'-P energy: -14.667
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -15.081
flat angles P-C4'-P energy: -14.890
tors. eta vs tors. theta energy: -15.037
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -194.329585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.329585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.329787 (E_RNA)
where:
Base-Base interactions energy: -122.635
where: short stacking energy: -45.459
Base-Backbone interact. energy: -1.850
local terms energy: -71.177451
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -19.848
flat angles C4'-P-C4' energy: -13.033
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -13.984
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -168.298330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.298330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.617904 (E_RNA)
where:
Base-Base interactions energy: -115.385
where: short stacking energy: -48.780
Base-Backbone interact. energy: -0.241
local terms energy: -60.821276
where:
bonds (distance) C4'-P energy: -13.371
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -6.394
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -13.475
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.830 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -141.993586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.993586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.957970 (E_RNA)
where:
Base-Base interactions energy: -99.563
where: short stacking energy: -29.724
Base-Backbone interact. energy: 5.788
local terms energy: -50.182915
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -8.564
flat angles P-C4'-P energy: -5.178
tors. eta vs tors. theta energy: -2.716
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -92.005008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.927935 (E_RNA)
where:
Base-Base interactions energy: -55.993
where: short stacking energy: -17.113
Base-Backbone interact. energy: -0.629
local terms energy: -54.437597
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -10.501
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: -1.966
Dist. restrs. and SS energy: 17.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -214.407503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.407503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.841713 (E_RNA)
where:
Base-Base interactions energy: -137.428
where: short stacking energy: -53.799
Base-Backbone interact. energy: -0.219
local terms energy: -77.194272
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -18.823
flat angles P-C4'-P energy: -7.589
tors. eta vs tors. theta energy: -16.530
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -230.221818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.221818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.357982 (E_RNA)
where:
Base-Base interactions energy: -156.584
where: short stacking energy: -67.144
Base-Backbone interact. energy: -0.336
local terms energy: -74.619407
where:
bonds (distance) C4'-P energy: -14.779
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -222.608314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.608314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.798392 (E_RNA)
where:
Base-Base interactions energy: -146.220
where: short stacking energy: -57.011
Base-Backbone interact. energy: -0.609
local terms energy: -76.578099
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -15.377
flat angles C4'-P-C4' energy: -17.415
flat angles P-C4'-P energy: -7.011
tors. eta vs tors. theta energy: -19.393
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -193.708005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.029366 (E_RNA)
where:
Base-Base interactions energy: -126.706
where: short stacking energy: -55.332
Base-Backbone interact. energy: -1.074
local terms energy: -68.960088
where:
bonds (distance) C4'-P energy: -18.293
bonds (distance) P-C4' energy: -11.955
flat angles C4'-P-C4' energy: -13.489
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -14.139
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -198.126804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.411901 (E_RNA)
where:
Base-Base interactions energy: -128.568
where: short stacking energy: -45.321
Base-Backbone interact. energy: -0.775
local terms energy: -69.177433
where:
bonds (distance) C4'-P energy: -14.300
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -12.071
tors. eta vs tors. theta energy: -9.759
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -162.783346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.906512 (E_RNA)
where:
Base-Base interactions energy: -104.890
where: short stacking energy: -46.222
Base-Backbone interact. energy: -0.246
local terms energy: -68.604052
where:
bonds (distance) C4'-P energy: -12.700
bonds (distance) P-C4' energy: -17.339
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -11.865
Dist. restrs. and SS energy: 10.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -147.654662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.654662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.540597 (E_RNA)
where:
Base-Base interactions energy: -101.109
where: short stacking energy: -40.806
Base-Backbone interact. energy: -0.778
local terms energy: -48.653763
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -11.549
flat angles C4'-P-C4' energy: -6.430
flat angles P-C4'-P energy: -5.086
tors. eta vs tors. theta energy: -8.876
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -90.726966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.726966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.175986 (E_RNA)
where:
Base-Base interactions energy: -55.775
where: short stacking energy: -26.448
Base-Backbone interact. energy: -0.501
local terms energy: -50.899924
where:
bonds (distance) C4'-P energy: -15.060
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -10.509
flat angles P-C4'-P energy: -7.723
tors. eta vs tors. theta energy: 0.203
Dist. restrs. and SS energy: 16.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -234.442694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.442694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.662466 (E_RNA)
where:
Base-Base interactions energy: -157.265
where: short stacking energy: -65.393
Base-Backbone interact. energy: -0.877
local terms energy: -77.825940
where:
bonds (distance) C4'-P energy: -11.512
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -14.900
flat angles P-C4'-P energy: -13.523
tors. eta vs tors. theta energy: -20.642
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -218.875127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.931737 (E_RNA)
where:
Base-Base interactions energy: -142.734
where: short stacking energy: -57.443
Base-Backbone interact. energy: -0.157
local terms energy: -76.632447
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -12.219
flat angles P-C4'-P energy: -8.758
tors. eta vs tors. theta energy: -18.633
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -213.212351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.212351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.665142 (E_RNA)
where:
Base-Base interactions energy: -137.456
where: short stacking energy: -56.581
Base-Backbone interact. energy: -0.612
local terms energy: -75.923195
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -15.579
flat angles P-C4'-P energy: -11.509
tors. eta vs tors. theta energy: -12.898
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -196.587524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.587524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.054582 (E_RNA)
where:
Base-Base interactions energy: -128.096
where: short stacking energy: -45.806
Base-Backbone interact. energy: -1.391
local terms energy: -67.607788
where:
bonds (distance) C4'-P energy: -12.776
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -16.927
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -11.047
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -176.148424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.148424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.743287 (E_RNA)
where:
Base-Base interactions energy: -118.216
where: short stacking energy: -40.989
Base-Backbone interact. energy: 1.295
local terms energy: -63.158267
where:
bonds (distance) C4'-P energy: -14.439
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -8.009
flat angles P-C4'-P energy: -13.700
tors. eta vs tors. theta energy: -13.107
Dist. restrs. and SS energy: 3.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -200.825194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.825194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.042731 (E_RNA)
where:
Base-Base interactions energy: -135.431
where: short stacking energy: -50.235
Base-Backbone interact. energy: 0.812
local terms energy: -66.980496
where:
bonds (distance) C4'-P energy: -16.428
bonds (distance) P-C4' energy: -8.638
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -12.352
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -123.278839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.278839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.385302 (E_RNA)
where:
Base-Base interactions energy: -80.809
where: short stacking energy: -22.319
Base-Backbone interact. energy: 0.297
local terms energy: -46.872937
where:
bonds (distance) C4'-P energy: -13.633
bonds (distance) P-C4' energy: -13.320
flat angles C4'-P-C4' energy: -6.683
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -1.503
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -118.624648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.624648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.200969 (E_RNA)
where:
Base-Base interactions energy: -89.714
where: short stacking energy: -33.701
Base-Backbone interact. energy: -0.491
local terms energy: -46.234347
where:
bonds (distance) C4'-P energy: -11.065
bonds (distance) P-C4' energy: -16.374
flat angles C4'-P-C4' energy: -11.194
flat angles P-C4'-P energy: -0.516
tors. eta vs tors. theta energy: -7.085
Dist. restrs. and SS energy: 13.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.239 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -235.728031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.786551 (E_RNA)
where:
Base-Base interactions energy: -154.647
where: short stacking energy: -69.906
Base-Backbone interact. energy: -0.329
local terms energy: -82.149119
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -12.869
tors. eta vs tors. theta energy: -20.616
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -224.651343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.651343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.773945 (E_RNA)
where:
Base-Base interactions energy: -144.864
where: short stacking energy: -61.559
Base-Backbone interact. energy: -0.094
local terms energy: -80.640416
where:
bonds (distance) C4'-P energy: -12.252
bonds (distance) P-C4' energy: -17.237
flat angles C4'-P-C4' energy: -15.236
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -19.828
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -224.801134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.801134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.083299 (E_RNA)
where:
Base-Base interactions energy: -142.966
where: short stacking energy: -60.691
Base-Backbone interact. energy: -0.378
local terms energy: -81.739004
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -18.418
flat angles P-C4'-P energy: -13.180
tors. eta vs tors. theta energy: -16.169
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: 6
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -193.191337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.823728 (E_RNA)
where:
Base-Base interactions energy: -133.711
where: short stacking energy: -52.861
Base-Backbone interact. energy: 0.582
local terms energy: -63.086204
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -11.646
flat angles C4'-P-C4' energy: -11.613
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -14.268
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -174.396463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.396463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.760099 (E_RNA)
where:
Base-Base interactions energy: -114.804
where: short stacking energy: -40.562
Base-Backbone interact. energy: -0.130
local terms energy: -63.154871
where:
bonds (distance) C4'-P energy: -15.633
bonds (distance) P-C4' energy: -11.450
flat angles C4'-P-C4' energy: -11.696
flat angles P-C4'-P energy: -8.705
tors. eta vs tors. theta energy: -15.671
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -195.913877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.214372 (E_RNA)
where:
Base-Base interactions energy: -133.300
where: short stacking energy: -51.971
Base-Backbone interact. energy: -1.206
local terms energy: -61.709118
where:
bonds (distance) C4'-P energy: -10.237
bonds (distance) P-C4' energy: -12.724
flat angles C4'-P-C4' energy: -13.105
flat angles P-C4'-P energy: -8.965
tors. eta vs tors. theta energy: -16.678
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: 1
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -127.466365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.466365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.089316 (E_RNA)
where:
Base-Base interactions energy: -77.332
where: short stacking energy: -33.114
Base-Backbone interact. energy: -0.548
local terms energy: -56.209817
where:
bonds (distance) C4'-P energy: -9.279
bonds (distance) P-C4' energy: -14.189
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -12.369
tors. eta vs tors. theta energy: -8.212
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -125.621879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.716320 (E_RNA)
where:
Base-Base interactions energy: -83.318
where: short stacking energy: -29.763
Base-Backbone interact. energy: -0.105
local terms energy: -52.293024
where:
bonds (distance) C4'-P energy: -10.464
bonds (distance) P-C4' energy: -12.471
flat angles C4'-P-C4' energy: -14.663
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 10.094 (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: 172
Temperature: 0.900000
Total energy: -224.393229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.576463 (E_RNA)
where:
Base-Base interactions energy: -138.704
where: short stacking energy: -58.200
Base-Backbone interact. energy: 0.232
local terms energy: -86.104664
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -15.793
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -18.192
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: 8
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -228.028250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.028250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.286410 (E_RNA)
where:
Base-Base interactions energy: -149.452
where: short stacking energy: -67.559
Base-Backbone interact. energy: 0.176
local terms energy: -79.010113
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -17.356
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -16.747
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: 5
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -218.612782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.612782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.794903 (E_RNA)
where:
Base-Base interactions energy: -142.277
where: short stacking energy: -55.660
Base-Backbone interact. energy: -0.408
local terms energy: -76.110380
where:
bonds (distance) C4'-P energy: -18.396
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -15.544
flat angles P-C4'-P energy: -10.212
tors. eta vs tors. theta energy: -16.627
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -198.178496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.178496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.379937 (E_RNA)
where:
Base-Base interactions energy: -147.398
where: short stacking energy: -58.360
Base-Backbone interact. energy: 0.506
local terms energy: -53.508220
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -13.869
flat angles C4'-P-C4' energy: -9.759
flat angles P-C4'-P energy: -3.900
tors. eta vs tors. theta energy: -12.428
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -197.743560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.743560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.902946 (E_RNA)
where:
Base-Base interactions energy: -138.702
where: short stacking energy: -49.282
Base-Backbone interact. energy: 1.801
local terms energy: -61.002381
where:
bonds (distance) C4'-P energy: -12.315
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -10.817
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: -13.398
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -171.160563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.160563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.333998 (E_RNA)
where:
Base-Base interactions energy: -111.514
where: short stacking energy: -45.803
Base-Backbone interact. energy: -0.133
local terms energy: -65.487341
where:
bonds (distance) C4'-P energy: -10.514
bonds (distance) P-C4' energy: -16.809
flat angles C4'-P-C4' energy: -16.160
flat angles P-C4'-P energy: -8.633
tors. eta vs tors. theta energy: -13.371
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -136.309317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.309317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.424175 (E_RNA)
where:
Base-Base interactions energy: -88.610
where: short stacking energy: -45.883
Base-Backbone interact. energy: -0.541
local terms energy: -51.272946
where:
bonds (distance) C4'-P energy: -8.104
bonds (distance) P-C4' energy: -12.464
flat angles C4'-P-C4' energy: -10.260
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -8.622
Dist. restrs. and SS energy: 4.115 (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: 172
Temperature: 1.350000
Total energy: -80.538662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.992994 (E_RNA)
where:
Base-Base interactions energy: -54.959
where: short stacking energy: -19.387
Base-Backbone interact. energy: 3.794
local terms energy: -41.493672
where:
bonds (distance) C4'-P energy: -11.568
bonds (distance) P-C4' energy: -14.111
flat angles C4'-P-C4' energy: -13.438
flat angles P-C4'-P energy: -3.569
tors. eta vs tors. theta energy: 1.192
Dist. restrs. and SS energy: 11.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -209.332118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.332118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.598782 (E_RNA)
where:
Base-Base interactions energy: -139.726
where: short stacking energy: -54.269
Base-Backbone interact. energy: -0.202
local terms energy: -69.671203
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -14.001
flat angles C4'-P-C4' energy: -16.100
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -11.836
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: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -219.966017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.966017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.395048 (E_RNA)
where:
Base-Base interactions energy: -144.482
where: short stacking energy: -63.190
Base-Backbone interact. energy: -0.324
local terms energy: -75.664819
where:
bonds (distance) C4'-P energy: -16.050
bonds (distance) P-C4' energy: -14.765
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -11.295
tors. eta vs tors. theta energy: -16.621
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -206.540902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.540902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.979045 (E_RNA)
where:
Base-Base interactions energy: -136.077
where: short stacking energy: -53.315
Base-Backbone interact. energy: -0.394
local terms energy: -70.845179
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -11.077
flat angles C4'-P-C4' energy: -16.471
flat angles P-C4'-P energy: -14.371
tors. eta vs tors. theta energy: -11.126
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -204.710779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.710779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.979279 (E_RNA)
where:
Base-Base interactions energy: -137.356
where: short stacking energy: -55.427
Base-Backbone interact. energy: -0.588
local terms energy: -68.035575
where:
bonds (distance) C4'-P energy: -13.367
bonds (distance) P-C4' energy: -18.370
flat angles C4'-P-C4' energy: -11.491
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -10.377
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -194.235005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.235005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.952410 (E_RNA)
where:
Base-Base interactions energy: -130.057
where: short stacking energy: -50.924
Base-Backbone interact. energy: -0.848
local terms energy: -64.092347
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -16.766
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -6.808
tors. eta vs tors. theta energy: -10.484
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -170.693415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.693415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.003406 (E_RNA)
where:
Base-Base interactions energy: -111.543
where: short stacking energy: -38.868
Base-Backbone interact. energy: -0.625
local terms energy: -60.835485
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -6.835
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -10.172
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -166.554526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.554526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.569980 (E_RNA)
where:
Base-Base interactions energy: -118.934
where: short stacking energy: -45.024
Base-Backbone interact. energy: 1.113
local terms energy: -53.913972
where:
bonds (distance) C4'-P energy: -11.666
bonds (distance) P-C4' energy: -11.977
flat angles C4'-P-C4' energy: -14.080
flat angles P-C4'-P energy: -2.853
tors. eta vs tors. theta energy: -13.338
Dist. restrs. and SS energy: 5.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -137.264292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.264292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.681644 (E_RNA)
where:
Base-Base interactions energy: -87.842
where: short stacking energy: -24.064
Base-Backbone interact. energy: -0.462
local terms energy: -53.378366
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -11.864
flat angles C4'-P-C4' energy: -13.162
flat angles P-C4'-P energy: -8.959
tors. eta vs tors. theta energy: -2.971
Dist. restrs. and SS energy: 4.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -228.431286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.431286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.673439 (E_RNA)
where:
Base-Base interactions energy: -144.061
where: short stacking energy: -62.932
Base-Backbone interact. energy: -0.378
local terms energy: -84.234225
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -19.699
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -18.148
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -207.443633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.137989 (E_RNA)
where:
Base-Base interactions energy: -133.546
where: short stacking energy: -51.800
Base-Backbone interact. energy: -0.124
local terms energy: -74.468258
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -13.716
flat angles C4'-P-C4' energy: -18.151
flat angles P-C4'-P energy: -8.034
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -224.706375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.706375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.497684 (E_RNA)
where:
Base-Base interactions energy: -145.751
where: short stacking energy: -62.137
Base-Backbone interact. energy: -0.095
local terms energy: -79.879512
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -16.769
flat angles P-C4'-P energy: -9.113
tors. eta vs tors. theta energy: -17.125
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -209.151774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.151774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.198153 (E_RNA)
where:
Base-Base interactions energy: -135.339
where: short stacking energy: -58.121
Base-Backbone interact. energy: -0.490
local terms energy: -73.459296
where:
bonds (distance) C4'-P energy: -10.846
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -15.407
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -13.928
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -178.465952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.465952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.782704 (E_RNA)
where:
Base-Base interactions energy: -117.608
where: short stacking energy: -51.878
Base-Backbone interact. energy: -0.541
local terms energy: -65.685795
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -13.666
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -8.899
tors. eta vs tors. theta energy: -13.387
Dist. restrs. and SS energy: 5.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -160.271034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.271034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.741289 (E_RNA)
where:
Base-Base interactions energy: -104.510
where: short stacking energy: -35.476
Base-Backbone interact. energy: -0.634
local terms energy: -56.596678
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -11.172
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -4.289
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -129.755869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.755869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.633164 (E_RNA)
where:
Base-Base interactions energy: -80.166
where: short stacking energy: -21.259
Base-Backbone interact. energy: -0.149
local terms energy: -53.317940
where:
bonds (distance) C4'-P energy: -18.881
bonds (distance) P-C4' energy: -12.214
flat angles C4'-P-C4' energy: -9.282
flat angles P-C4'-P energy: -11.394
tors. eta vs tors. theta energy: -1.548
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -168.915550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.915550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.175333 (E_RNA)
where:
Base-Base interactions energy: -121.039
where: short stacking energy: -47.545
Base-Backbone interact. energy: -0.272
local terms energy: -54.287018
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -8.557
flat angles C4'-P-C4' energy: -11.023
flat angles P-C4'-P energy: -8.002
tors. eta vs tors. theta energy: -11.185
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -223.836255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.867069 (E_RNA)
where:
Base-Base interactions energy: -147.423
where: short stacking energy: -62.739
Base-Backbone interact. energy: -0.445
local terms energy: -78.283651
where:
bonds (distance) C4'-P energy: -13.284
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -15.313
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -214.483539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.539980 (E_RNA)
where:
Base-Base interactions energy: -144.011
where: short stacking energy: -58.974
Base-Backbone interact. energy: 1.993
local terms energy: -72.521674
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -11.056
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -16.968
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -192.093713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.093713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.648142 (E_RNA)
where:
Base-Base interactions energy: -127.544
where: short stacking energy: -48.633
Base-Backbone interact. energy: -0.447
local terms energy: -64.686917
where:
bonds (distance) C4'-P energy: -16.073
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -13.514
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -9.349
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -211.849396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.849396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.935792 (E_RNA)
where:
Base-Base interactions energy: -139.078
where: short stacking energy: -52.201
Base-Backbone interact. energy: -0.504
local terms energy: -72.641823
where:
bonds (distance) C4'-P energy: -18.244
bonds (distance) P-C4' energy: -12.908
flat angles C4'-P-C4' energy: -18.560
flat angles P-C4'-P energy: -10.903
tors. eta vs tors. theta energy: -12.026
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -187.929478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.929478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.519315 (E_RNA)
where:
Base-Base interactions energy: -129.587
where: short stacking energy: -47.196
Base-Backbone interact. energy: 0.867
local terms energy: -60.046298
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -13.312
flat angles C4'-P-C4' energy: -10.054
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -10.403
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -156.344737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.344737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.398375 (E_RNA)
where:
Base-Base interactions energy: -110.870
where: short stacking energy: -39.500
Base-Backbone interact. energy: -0.451
local terms energy: -49.077849
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -14.657
flat angles C4'-P-C4' energy: -9.504
flat angles P-C4'-P energy: -3.784
tors. eta vs tors. theta energy: -5.432
Dist. restrs. and SS energy: 4.054 (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: 1
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -162.619475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.619475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.083174 (E_RNA)
where:
Base-Base interactions energy: -112.063
where: short stacking energy: -45.747
Base-Backbone interact. energy: 1.379
local terms energy: -57.399247
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -16.213
flat angles C4'-P-C4' energy: -12.560
flat angles P-C4'-P energy: -2.251
tors. eta vs tors. theta energy: -8.625
Dist. restrs. and SS energy: 5.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -145.267503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.267503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.886391 (E_RNA)
where:
Base-Base interactions energy: -99.493
where: short stacking energy: -28.334
Base-Backbone interact. energy: -0.213
local terms energy: -51.912933
where:
bonds (distance) C4'-P energy: -11.937
bonds (distance) P-C4' energy: -14.626
flat angles C4'-P-C4' energy: -10.258
flat angles P-C4'-P energy: -7.107
tors. eta vs tors. theta energy: -7.985
Dist. restrs. and SS energy: 3.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -228.228217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.232895 (E_RNA)
where:
Base-Base interactions energy: -151.083
where: short stacking energy: -61.512
Base-Backbone interact. energy: -0.375
local terms energy: -76.775380
where:
bonds (distance) C4'-P energy: -14.022
bonds (distance) P-C4' energy: -20.278
flat angles C4'-P-C4' energy: -13.013
flat angles P-C4'-P energy: -13.110
tors. eta vs tors. theta energy: -16.353
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: 176
Temperature: 0.964286
Total energy: -227.394459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.394459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.493510 (E_RNA)
where:
Base-Base interactions energy: -145.578
where: short stacking energy: -63.649
Base-Backbone interact. energy: -0.421
local terms energy: -82.436849
where:
bonds (distance) C4'-P energy: -15.506
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -18.417
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -209.140294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.140294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.286873 (E_RNA)
where:
Base-Base interactions energy: -143.164
where: short stacking energy: -60.240
Base-Backbone interact. energy: -0.474
local terms energy: -65.649003
where:
bonds (distance) C4'-P energy: -11.628
bonds (distance) P-C4' energy: -15.443
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -8.707
tors. eta vs tors. theta energy: -13.039
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -187.546122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.546122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.778199 (E_RNA)
where:
Base-Base interactions energy: -129.957
where: short stacking energy: -45.954
Base-Backbone interact. energy: 2.302
local terms energy: -60.525902
where:
bonds (distance) C4'-P energy: -12.600
bonds (distance) P-C4' energy: -19.989
flat angles C4'-P-C4' energy: -14.216
flat angles P-C4'-P energy: -6.460
tors. eta vs tors. theta energy: -7.260
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -186.507799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.926579 (E_RNA)
where:
Base-Base interactions energy: -124.278
where: short stacking energy: -47.866
Base-Backbone interact. energy: -0.424
local terms energy: -64.558915
where:
bonds (distance) C4'-P energy: -8.447
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -15.205
flat angles P-C4'-P energy: -11.280
tors. eta vs tors. theta energy: -12.908
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -132.781006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.606936 (E_RNA)
where:
Base-Base interactions energy: -83.182
where: short stacking energy: -26.931
Base-Backbone interact. energy: -0.553
local terms energy: -55.871270
where:
bonds (distance) C4'-P energy: -16.170
bonds (distance) P-C4' energy: -18.190
flat angles C4'-P-C4' energy: -13.136
flat angles P-C4'-P energy: -7.266
tors. eta vs tors. theta energy: -1.110
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -161.871079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.871079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.695708 (E_RNA)
where:
Base-Base interactions energy: -113.891
where: short stacking energy: -38.266
Base-Backbone interact. energy: -0.419
local terms energy: -50.385808
where:
bonds (distance) C4'-P energy: -12.815
bonds (distance) P-C4' energy: -10.455
flat angles C4'-P-C4' energy: -11.424
flat angles P-C4'-P energy: -7.642
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -153.253127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.253127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.634068 (E_RNA)
where:
Base-Base interactions energy: -111.117
where: short stacking energy: -45.691
Base-Backbone interact. energy: 0.293
local terms energy: -52.347184
where:
bonds (distance) C4'-P energy: -10.117
bonds (distance) P-C4' energy: -17.218
flat angles C4'-P-C4' energy: -7.282
flat angles P-C4'-P energy: -6.058
tors. eta vs tors. theta energy: -11.671
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.537 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -236.248148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.248148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.430517 (E_RNA)
where:
Base-Base interactions energy: -155.530
where: short stacking energy: -67.372
Base-Backbone interact. energy: 0.355
local terms energy: -81.368735
where:
bonds (distance) C4'-P energy: -13.860
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -17.979
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -16.006
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -230.745562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.745562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.001065 (E_RNA)
where:
Base-Base interactions energy: -158.869
where: short stacking energy: -73.419
Base-Backbone interact. energy: -0.355
local terms energy: -71.823747
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -10.953
flat angles C4'-P-C4' energy: -13.020
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -18.533
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -218.926848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.926848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.359939 (E_RNA)
where:
Base-Base interactions energy: -152.383
where: short stacking energy: -61.493
Base-Backbone interact. energy: 0.038
local terms energy: -67.014915
where:
bonds (distance) C4'-P energy: -10.882
bonds (distance) P-C4' energy: -10.273
flat angles C4'-P-C4' energy: -16.590
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -16.046
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: 6
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -204.579193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.579193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.764080 (E_RNA)
where:
Base-Base interactions energy: -135.199
where: short stacking energy: -49.766
Base-Backbone interact. energy: -0.278
local terms energy: -70.149911
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -17.076
flat angles C4'-P-C4' energy: -12.486
flat angles P-C4'-P energy: -10.003
tors. eta vs tors. theta energy: -15.738
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -182.970651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.970651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.189639 (E_RNA)
where:
Base-Base interactions energy: -129.838
where: short stacking energy: -50.190
Base-Backbone interact. energy: -0.168
local terms energy: -53.184283
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -10.387
flat angles C4'-P-C4' energy: -11.763
flat angles P-C4'-P energy: -7.510
tors. eta vs tors. theta energy: -8.816
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: 1
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -170.482692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.023148 (E_RNA)
where:
Base-Base interactions energy: -120.557
where: short stacking energy: -38.516
Base-Backbone interact. energy: -0.282
local terms energy: -53.184428
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -13.432
flat angles C4'-P-C4' energy: -7.368
flat angles P-C4'-P energy: -8.425
tors. eta vs tors. theta energy: -9.231
Dist. restrs. and SS energy: 3.540 (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: 7
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -150.193939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.193939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.831960 (E_RNA)
where:
Base-Base interactions energy: -89.922
where: short stacking energy: -41.782
Base-Backbone interact. energy: -0.556
local terms energy: -63.587603
where:
bonds (distance) C4'-P energy: -15.275
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -13.668
flat angles P-C4'-P energy: -8.737
tors. eta vs tors. theta energy: -8.210
Dist. restrs. and SS energy: 3.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -134.765556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.765556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.972511 (E_RNA)
where:
Base-Base interactions energy: -89.884
where: short stacking energy: -34.045
Base-Backbone interact. energy: -0.718
local terms energy: -55.800698
where:
bonds (distance) C4'-P energy: -5.969
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: -5.765
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.429 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -241.029064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.029064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.474309 (E_RNA)
where:
Base-Base interactions energy: -162.286
where: short stacking energy: -75.008
Base-Backbone interact. energy: -0.413
local terms energy: -80.770893
where:
bonds (distance) C4'-P energy: -13.909
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -15.452
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: -23.547
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -221.028888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.028888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.507775 (E_RNA)
where:
Base-Base interactions energy: -147.317
where: short stacking energy: -60.122
Base-Backbone interact. energy: 0.398
local terms energy: -74.588722
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -13.430
flat angles P-C4'-P energy: -11.648
tors. eta vs tors. theta energy: -18.213
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -223.371195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.371195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.591344 (E_RNA)
where:
Base-Base interactions energy: -146.848
where: short stacking energy: -59.604
Base-Backbone interact. energy: -0.412
local terms energy: -76.331754
where:
bonds (distance) C4'-P energy: -14.375
bonds (distance) P-C4' energy: -20.048
flat angles C4'-P-C4' energy: -14.609
flat angles P-C4'-P energy: -10.392
tors. eta vs tors. theta energy: -16.907
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -198.353131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.353131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.633856 (E_RNA)
where:
Base-Base interactions energy: -136.466
where: short stacking energy: -56.077
Base-Backbone interact. energy: -0.622
local terms energy: -62.866924
where:
bonds (distance) C4'-P energy: -13.390
bonds (distance) P-C4' energy: -15.696
flat angles C4'-P-C4' energy: -10.738
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -11.097
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -192.808416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.104336 (E_RNA)
where:
Base-Base interactions energy: -132.057
where: short stacking energy: -49.898
Base-Backbone interact. energy: 0.089
local terms energy: -61.136607
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -16.514
flat angles C4'-P-C4' energy: -8.625
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -11.913
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -169.197895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.197895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.479753 (E_RNA)
where:
Base-Base interactions energy: -104.047
where: short stacking energy: -39.293
Base-Backbone interact. energy: -0.180
local terms energy: -65.252772
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -13.716
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -7.714
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: 178
Temperature: 1.285714
Total energy: -158.241647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.241647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.396626 (E_RNA)
where:
Base-Base interactions energy: -103.943
where: short stacking energy: -34.590
Base-Backbone interact. energy: -0.460
local terms energy: -60.607119
where:
bonds (distance) C4'-P energy: -12.078
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -13.884
flat angles P-C4'-P energy: -7.734
tors. eta vs tors. theta energy: -8.515
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -138.816235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.816235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.311450 (E_RNA)
where:
Base-Base interactions energy: -97.807
where: short stacking energy: -44.421
Base-Backbone interact. energy: -0.773
local terms energy: -50.661453
where:
bonds (distance) C4'-P energy: -13.963
bonds (distance) P-C4' energy: -13.452
flat angles C4'-P-C4' energy: -13.772
flat angles P-C4'-P energy: -1.561
tors. eta vs tors. theta energy: -7.914
Dist. restrs. and SS energy: 8.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -253.906155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.906155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.039170 (E_RNA)
where:
Base-Base interactions energy: -172.662
where: short stacking energy: -73.266
Base-Backbone interact. energy: -0.420
local terms energy: -81.391969
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -9.441
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -24.593
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -225.269398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.269398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.470955 (E_RNA)
where:
Base-Base interactions energy: -150.124
where: short stacking energy: -62.737
Base-Backbone interact. energy: -0.230
local terms energy: -75.193902
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -18.977
flat angles P-C4'-P energy: -12.964
tors. eta vs tors. theta energy: -14.410
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -208.615680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.615680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.657506 (E_RNA)
where:
Base-Base interactions energy: -136.439
where: short stacking energy: -59.708
Base-Backbone interact. energy: -1.224
local terms energy: -75.265952
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -16.941
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -179.948157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.948157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.959559 (E_RNA)
where:
Base-Base interactions energy: -123.128
where: short stacking energy: -40.205
Base-Backbone interact. energy: -0.130
local terms energy: -57.701195
where:
bonds (distance) C4'-P energy: -14.375
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -11.278
flat angles P-C4'-P energy: -3.402
tors. eta vs tors. theta energy: -10.923
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -208.116166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.116166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.332386 (E_RNA)
where:
Base-Base interactions energy: -138.702
where: short stacking energy: -58.566
Base-Backbone interact. energy: -0.139
local terms energy: -72.421918
where:
bonds (distance) C4'-P energy: -16.386
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -16.023
flat angles P-C4'-P energy: -8.589
tors. eta vs tors. theta energy: -14.375
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -178.216336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.216336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.340701 (E_RNA)
where:
Base-Base interactions energy: -123.603
where: short stacking energy: -39.526
Base-Backbone interact. energy: -0.417
local terms energy: -54.767389
where:
bonds (distance) C4'-P energy: -9.777
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -13.853
flat angles P-C4'-P energy: -9.043
tors. eta vs tors. theta energy: -5.801
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -155.036263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.036263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.034457 (E_RNA)
where:
Base-Base interactions energy: -90.925
where: short stacking energy: -40.133
Base-Backbone interact. energy: -0.464
local terms energy: -68.645145
where:
bonds (distance) C4'-P energy: -14.525
bonds (distance) P-C4' energy: -15.376
flat angles C4'-P-C4' energy: -13.560
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: -15.306
Dist. restrs. and SS energy: 4.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -119.925423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.925423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.157192 (E_RNA)
where:
Base-Base interactions energy: -74.006
where: short stacking energy: -26.050
Base-Backbone interact. energy: -0.847
local terms energy: -51.304059
where:
bonds (distance) C4'-P energy: -12.352
bonds (distance) P-C4' energy: -18.016
flat angles C4'-P-C4' energy: -13.459
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: 1.339
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -234.274425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.274425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.619964 (E_RNA)
where:
Base-Base interactions energy: -155.988
where: short stacking energy: -63.716
Base-Backbone interact. energy: -0.414
local terms energy: -78.968673
where:
bonds (distance) C4'-P energy: -13.532
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -16.467
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -16.826
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -232.601584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.601584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.039632 (E_RNA)
where:
Base-Base interactions energy: -154.746
where: short stacking energy: -69.510
Base-Backbone interact. energy: -0.305
local terms energy: -80.082426
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -12.224
flat angles C4'-P-C4' energy: -19.124
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -21.054
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -216.946533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.946533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.532331 (E_RNA)
where:
Base-Base interactions energy: -138.785
where: short stacking energy: -56.086
Base-Backbone interact. energy: -0.981
local terms energy: -81.826429
where:
bonds (distance) C4'-P energy: -18.413
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -16.643
flat angles P-C4'-P energy: -12.458
tors. eta vs tors. theta energy: -17.368
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -188.277132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.277132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.793158 (E_RNA)
where:
Base-Base interactions energy: -124.312
where: short stacking energy: -41.435
Base-Backbone interact. energy: -0.560
local terms energy: -65.274716
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -7.563
tors. eta vs tors. theta energy: -9.478
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -173.993919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.993919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.267865 (E_RNA)
where:
Base-Base interactions energy: -116.431
where: short stacking energy: -36.760
Base-Backbone interact. energy: -0.309
local terms energy: -59.052455
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -13.403
flat angles P-C4'-P energy: -7.576
tors. eta vs tors. theta energy: -9.079
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -191.434494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.434494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.693204 (E_RNA)
where:
Base-Base interactions energy: -125.571
where: short stacking energy: -46.781
Base-Backbone interact. energy: -0.598
local terms energy: -67.297259
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -15.774
flat angles C4'-P-C4' energy: -17.710
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -8.884
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -120.371979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.035986 (E_RNA)
where:
Base-Base interactions energy: -75.198
where: short stacking energy: -23.285
Base-Backbone interact. energy: -0.311
local terms energy: -52.527442
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -4.509
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -2.363
Dist. restrs. and SS energy: 7.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -149.590944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.590944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.797712 (E_RNA)
where:
Base-Base interactions energy: -91.301
where: short stacking energy: -41.861
Base-Backbone interact. energy: -0.445
local terms energy: -62.119692
where:
bonds (distance) C4'-P energy: -9.831
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -12.182
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -231.548811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.548811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.805688 (E_RNA)
where:
Base-Base interactions energy: -154.752
where: short stacking energy: -65.982
Base-Backbone interact. energy: -0.629
local terms energy: -76.731734
where:
bonds (distance) C4'-P energy: -12.749
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -15.321
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -233.826950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.826950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.046074 (E_RNA)
where:
Base-Base interactions energy: -155.907
where: short stacking energy: -67.985
Base-Backbone interact. energy: -0.210
local terms energy: -78.928355
where:
bonds (distance) C4'-P energy: -16.310
bonds (distance) P-C4' energy: -20.184
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -9.632
tors. eta vs tors. theta energy: -18.588
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -210.758842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.758842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.301291 (E_RNA)
where:
Base-Base interactions energy: -141.019
where: short stacking energy: -60.020
Base-Backbone interact. energy: -0.359
local terms energy: -70.386271
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -16.496
flat angles C4'-P-C4' energy: -10.118
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -16.657
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -197.659999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.659999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.299081 (E_RNA)
where:
Base-Base interactions energy: -135.738
where: short stacking energy: -53.856
Base-Backbone interact. energy: -0.344
local terms energy: -64.215274
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -14.392
flat angles P-C4'-P energy: -8.262
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -186.004336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.004336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.687274 (E_RNA)
where:
Base-Base interactions energy: -126.831
where: short stacking energy: -51.201
Base-Backbone interact. energy: -0.349
local terms energy: -59.506700
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -11.200
flat angles P-C4'-P energy: -8.901
tors. eta vs tors. theta energy: -8.727
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: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -195.118477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.118477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.243688 (E_RNA)
where:
Base-Base interactions energy: -133.444
where: short stacking energy: -50.702
Base-Backbone interact. energy: 2.787
local terms energy: -67.570906
where:
bonds (distance) C4'-P energy: -13.478
bonds (distance) P-C4' energy: -12.500
flat angles C4'-P-C4' energy: -16.909
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -12.197
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -134.479419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.479419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.141106 (E_RNA)
where:
Base-Base interactions energy: -83.262
where: short stacking energy: -27.095
Base-Backbone interact. energy: -0.160
local terms energy: -53.718927
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -1.561
tors. eta vs tors. theta energy: -4.310
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -120.949612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.949612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.793222 (E_RNA)
where:
Base-Base interactions energy: -74.315
where: short stacking energy: -30.014
Base-Backbone interact. energy: -0.544
local terms energy: -53.933993
where:
bonds (distance) C4'-P energy: -10.692
bonds (distance) P-C4' energy: -14.721
flat angles C4'-P-C4' energy: -12.799
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: -5.844
Dist. restrs. and SS energy: 7.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -247.421998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.421998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.312342 (E_RNA)
where:
Base-Base interactions energy: -158.645
where: short stacking energy: -72.116
Base-Backbone interact. energy: -0.675
local terms energy: -88.991925
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -18.202
flat angles C4'-P-C4' energy: -18.135
flat angles P-C4'-P energy: -14.755
tors. eta vs tors. theta energy: -17.961
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -234.983996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.983996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.340653 (E_RNA)
where:
Base-Base interactions energy: -149.707
where: short stacking energy: -61.638
Base-Backbone interact. energy: -0.336
local terms energy: -87.731393
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -19.060
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -194.578084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.578084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.817393 (E_RNA)
where:
Base-Base interactions energy: -130.287
where: short stacking energy: -43.944
Base-Backbone interact. energy: -0.260
local terms energy: -64.338456
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -11.640
flat angles P-C4'-P energy: -9.660
tors. eta vs tors. theta energy: -13.226
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -204.213003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.213003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.095999 (E_RNA)
where:
Base-Base interactions energy: -133.762
where: short stacking energy: -57.780
Base-Backbone interact. energy: -0.346
local terms energy: -71.578863
where:
bonds (distance) C4'-P energy: -16.622
bonds (distance) P-C4' energy: -11.767
flat angles C4'-P-C4' energy: -17.444
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -13.510
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -200.642953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.642953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.289738 (E_RNA)
where:
Base-Base interactions energy: -130.654
where: short stacking energy: -57.002
Base-Backbone interact. energy: -0.563
local terms energy: -70.484669
where:
bonds (distance) C4'-P energy: -11.647
bonds (distance) P-C4' energy: -13.600
flat angles C4'-P-C4' energy: -19.561
flat angles P-C4'-P energy: -12.070
tors. eta vs tors. theta energy: -13.606
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -195.408544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.408544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.153359 (E_RNA)
where:
Base-Base interactions energy: -126.545
where: short stacking energy: -50.830
Base-Backbone interact. energy: -0.267
local terms energy: -70.379387
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -8.402
tors. eta vs tors. theta energy: -13.124
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -127.375436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.375436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.697250 (E_RNA)
where:
Base-Base interactions energy: -81.144
where: short stacking energy: -31.922
Base-Backbone interact. energy: -0.509
local terms energy: -54.044977
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -8.147
flat angles C4'-P-C4' energy: -15.917
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -4.147
Dist. restrs. and SS energy: 8.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -143.373994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.373994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.128866 (E_RNA)
where:
Base-Base interactions energy: -85.020
where: short stacking energy: -38.801
Base-Backbone interact. energy: -0.414
local terms energy: -63.088895
where:
bonds (distance) C4'-P energy: -10.527
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -17.704
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -7.309
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -234.400110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.400110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.323237 (E_RNA)
where:
Base-Base interactions energy: -153.549
where: short stacking energy: -60.678
Base-Backbone interact. energy: -0.903
local terms energy: -80.871408
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -14.881
tors. eta vs tors. theta energy: -18.198
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -228.430744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.430744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.695314 (E_RNA)
where:
Base-Base interactions energy: -149.861
where: short stacking energy: -68.686
Base-Backbone interact. energy: -0.143
local terms energy: -79.678035
where:
bonds (distance) C4'-P energy: -15.929
bonds (distance) P-C4' energy: -13.080
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -19.976
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -202.473972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.473972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.994587 (E_RNA)
where:
Base-Base interactions energy: -135.313
where: short stacking energy: -58.814
Base-Backbone interact. energy: 0.165
local terms energy: -67.846145
where:
bonds (distance) C4'-P energy: -10.180
bonds (distance) P-C4' energy: -18.493
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -11.413
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: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -199.827119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.827119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.250917 (E_RNA)
where:
Base-Base interactions energy: -124.833
where: short stacking energy: -47.803
Base-Backbone interact. energy: -0.692
local terms energy: -74.725108
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -18.764
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -9.646
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -200.581538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.581538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.038541 (E_RNA)
where:
Base-Base interactions energy: -137.005
where: short stacking energy: -55.956
Base-Backbone interact. energy: -0.939
local terms energy: -65.426087
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -15.718
flat angles C4'-P-C4' energy: -13.281
flat angles P-C4'-P energy: -7.156
tors. eta vs tors. theta energy: -14.969
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -195.009643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.009643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.255090 (E_RNA)
where:
Base-Base interactions energy: -127.763
where: short stacking energy: -51.902
Base-Backbone interact. energy: -0.301
local terms energy: -67.191114
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -14.521
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -140.885826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.885826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.723814 (E_RNA)
where:
Base-Base interactions energy: -95.515
where: short stacking energy: -36.130
Base-Backbone interact. energy: -0.234
local terms energy: -53.974734
where:
bonds (distance) C4'-P energy: -9.475
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -9.531
flat angles P-C4'-P energy: -5.643
tors. eta vs tors. theta energy: -12.618
Dist. restrs. and SS energy: 8.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -147.971860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.971860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.651151 (E_RNA)
where:
Base-Base interactions energy: -108.994
where: short stacking energy: -34.851
Base-Backbone interact. energy: -0.636
local terms energy: -43.021118
where:
bonds (distance) C4'-P energy: -5.432
bonds (distance) P-C4' energy: -13.926
flat angles C4'-P-C4' energy: -11.147
flat angles P-C4'-P energy: -7.057
tors. eta vs tors. theta energy: -5.460
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -237.951827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.132364 (E_RNA)
where:
Base-Base interactions energy: -151.902
where: short stacking energy: -66.112
Base-Backbone interact. energy: -0.250
local terms energy: -85.980854
where:
bonds (distance) C4'-P energy: -16.642
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -18.845
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: -18.461
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -223.784554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.784554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.871772 (E_RNA)
where:
Base-Base interactions energy: -151.265
where: short stacking energy: -65.382
Base-Backbone interact. energy: -0.576
local terms energy: -73.634029
where:
bonds (distance) C4'-P energy: -17.254
bonds (distance) P-C4' energy: -16.867
flat angles C4'-P-C4' energy: -18.242
flat angles P-C4'-P energy: -7.926
tors. eta vs tors. theta energy: -13.345
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -209.932265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.932265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.234639 (E_RNA)
where:
Base-Base interactions energy: -145.594
where: short stacking energy: -51.339
Base-Backbone interact. energy: -0.547
local terms energy: -64.094244
where:
bonds (distance) C4'-P energy: -14.361
bonds (distance) P-C4' energy: -10.927
flat angles C4'-P-C4' energy: -15.157
flat angles P-C4'-P energy: -7.398
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -201.049507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.207206 (E_RNA)
where:
Base-Base interactions energy: -137.313
where: short stacking energy: -52.547
Base-Backbone interact. energy: -0.638
local terms energy: -63.412219
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -12.526
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -11.353
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -196.493291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.648759 (E_RNA)
where:
Base-Base interactions energy: -143.530
where: short stacking energy: -53.921
Base-Backbone interact. energy: -0.635
local terms energy: -56.376809
where:
bonds (distance) C4'-P energy: -1.144
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -13.487
flat angles P-C4'-P energy: -9.935
tors. eta vs tors. theta energy: -12.547
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -180.303878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.303878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.644491 (E_RNA)
where:
Base-Base interactions energy: -112.198
where: short stacking energy: -43.935
Base-Backbone interact. energy: -0.402
local terms energy: -68.043979
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -12.958
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -11.064
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -133.582465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.582465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.966514 (E_RNA)
where:
Base-Base interactions energy: -90.198
where: short stacking energy: -42.897
Base-Backbone interact. energy: 0.295
local terms energy: -48.064039
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -11.664
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -2.478
tors. eta vs tors. theta energy: -5.518
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -84.941034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.941034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.686836 (E_RNA)
where:
Base-Base interactions energy: -53.839
where: short stacking energy: -23.589
Base-Backbone interact. energy: -0.277
local terms energy: -41.571151
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -13.587
flat angles C4'-P-C4' energy: -11.707
flat angles P-C4'-P energy: -5.876
tors. eta vs tors. theta energy: 2.447
Dist. restrs. and SS energy: 10.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -230.871703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.871703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.055496 (E_RNA)
where:
Base-Base interactions energy: -148.446
where: short stacking energy: -61.533
Base-Backbone interact. energy: 1.285
local terms energy: -84.359324
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -17.534
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -18.770
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -221.118635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.118635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.635323 (E_RNA)
where:
Base-Base interactions energy: -144.847
where: short stacking energy: -63.130
Base-Backbone interact. energy: -0.574
local terms energy: -76.214207
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -17.834
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -13.603
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: 3, replica: 1
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -197.787032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.787032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.469464 (E_RNA)
where:
Base-Base interactions energy: -128.975
where: short stacking energy: -52.191
Base-Backbone interact. energy: -0.384
local terms energy: -69.110172
where:
bonds (distance) C4'-P energy: -15.992
bonds (distance) P-C4' energy: -16.781
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -10.466
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -194.678082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.678082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.248931 (E_RNA)
where:
Base-Base interactions energy: -126.969
where: short stacking energy: -54.667
Base-Backbone interact. energy: -0.233
local terms energy: -68.163811
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -9.502
flat angles C4'-P-C4' energy: -17.389
flat angles P-C4'-P energy: -10.188
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -201.216917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.216917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.238909 (E_RNA)
where:
Base-Base interactions energy: -132.393
where: short stacking energy: -55.355
Base-Backbone interact. energy: -0.521
local terms energy: -69.018426
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -12.794
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -10.404
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -180.967251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.967251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.109729 (E_RNA)
where:
Base-Base interactions energy: -122.507
where: short stacking energy: -45.438
Base-Backbone interact. energy: -0.323
local terms energy: -59.047695
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -14.391
flat angles C4'-P-C4' energy: -10.225
flat angles P-C4'-P energy: -9.271
tors. eta vs tors. theta energy: -12.439
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -151.344161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.344161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.855174 (E_RNA)
where:
Base-Base interactions energy: -103.527
where: short stacking energy: -32.672
Base-Backbone interact. energy: -0.522
local terms energy: -49.806529
where:
bonds (distance) C4'-P energy: -13.730
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -10.542
flat angles P-C4'-P energy: -7.741
tors. eta vs tors. theta energy: -10.271
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -89.172977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.268687 (E_RNA)
where:
Base-Base interactions energy: -56.275
where: short stacking energy: -17.645
Base-Backbone interact. energy: -0.333
local terms energy: -44.242825
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -13.403
flat angles C4'-P-C4' energy: -12.894
flat angles P-C4'-P energy: -7.083
tors. eta vs tors. theta energy: 2.155
Dist. restrs. and SS energy: 8.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -230.433397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.433397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.826490 (E_RNA)
where:
Base-Base interactions energy: -151.887
where: short stacking energy: -63.342
Base-Backbone interact. energy: -0.228
local terms energy: -79.747586
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -19.192
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -15.622
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -221.168057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.344169 (E_RNA)
where:
Base-Base interactions energy: -155.961
where: short stacking energy: -66.743
Base-Backbone interact. energy: -0.709
local terms energy: -64.674551
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -11.497
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -8.703
tors. eta vs tors. theta energy: -13.195
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: 186
Temperature: 1.028571
Total energy: -206.375756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.375756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.421545 (E_RNA)
where:
Base-Base interactions energy: -137.190
where: short stacking energy: -52.172
Base-Backbone interact. energy: -1.009
local terms energy: -68.222886
where:
bonds (distance) C4'-P energy: -16.727
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -16.062
flat angles P-C4'-P energy: -11.654
tors. eta vs tors. theta energy: -8.807
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -193.613984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.613984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.164405 (E_RNA)
where:
Base-Base interactions energy: -135.723
where: short stacking energy: -59.516
Base-Backbone interact. energy: -0.450
local terms energy: -58.991376
where:
bonds (distance) C4'-P energy: -11.784
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -10.558
flat angles P-C4'-P energy: -10.380
tors. eta vs tors. theta energy: -11.664
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -188.507892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.507892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.788510 (E_RNA)
where:
Base-Base interactions energy: -117.166
where: short stacking energy: -47.391
Base-Backbone interact. energy: -0.758
local terms energy: -70.864506
where:
bonds (distance) C4'-P energy: -16.114
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -8.375
tors. eta vs tors. theta energy: -11.330
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: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -184.890176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.890176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.544820 (E_RNA)
where:
Base-Base interactions energy: -128.789
where: short stacking energy: -50.342
Base-Backbone interact. energy: -0.752
local terms energy: -57.897476
where:
bonds (distance) C4'-P energy: -9.091
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -13.186
flat angles P-C4'-P energy: -3.317
tors. eta vs tors. theta energy: -12.874
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -111.385805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.385805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.740698 (E_RNA)
where:
Base-Base interactions energy: -59.362
where: short stacking energy: -20.445
Base-Backbone interact. energy: -0.246
local terms energy: -60.132456
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -16.106
flat angles P-C4'-P energy: -11.197
tors. eta vs tors. theta energy: -2.115
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -144.361789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.361789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.712130 (E_RNA)
where:
Base-Base interactions energy: -100.035
where: short stacking energy: -28.874
Base-Backbone interact. energy: -0.386
local terms energy: -48.074344
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -14.024
flat angles C4'-P-C4' energy: -6.626
flat angles P-C4'-P energy: -8.009
tors. eta vs tors. theta energy: -6.866
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -233.131932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.131932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.502179 (E_RNA)
where:
Base-Base interactions energy: -152.189
where: short stacking energy: -65.204
Base-Backbone interact. energy: -0.353
local terms energy: -81.995721
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -12.633
tors. eta vs tors. theta energy: -18.023
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -205.801021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.801021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.983395 (E_RNA)
where:
Base-Base interactions energy: -136.749
where: short stacking energy: -55.935
Base-Backbone interact. energy: -0.250
local terms energy: -68.984061
where:
bonds (distance) C4'-P energy: -13.139
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -15.969
flat angles P-C4'-P energy: -10.586
tors. eta vs tors. theta energy: -10.541
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: 187
Temperature: 1.028571
Total energy: -227.106475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.106475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.393521 (E_RNA)
where:
Base-Base interactions energy: -150.554
where: short stacking energy: -59.468
Base-Backbone interact. energy: -1.005
local terms energy: -75.834410
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -10.451
flat angles P-C4'-P energy: -13.791
tors. eta vs tors. theta energy: -17.296
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -209.562655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.562655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.843988 (E_RNA)
where:
Base-Base interactions energy: -131.217
where: short stacking energy: -56.427
Base-Backbone interact. energy: -0.777
local terms energy: -78.849577
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -19.043
flat angles C4'-P-C4' energy: -13.500
flat angles P-C4'-P energy: -12.172
tors. eta vs tors. theta energy: -16.230
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -182.337034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.616827 (E_RNA)
where:
Base-Base interactions energy: -126.807
where: short stacking energy: -45.733
Base-Backbone interact. energy: -0.362
local terms energy: -55.447978
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -9.094
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -10.231
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: 2
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -191.542900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.542900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.546867 (E_RNA)
where:
Base-Base interactions energy: -134.718
where: short stacking energy: -54.322
Base-Backbone interact. energy: -0.709
local terms energy: -58.541869
where:
bonds (distance) C4'-P energy: -7.460
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -11.189
flat angles P-C4'-P energy: -5.935
tors. eta vs tors. theta energy: -13.101
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -137.017575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.017575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.479657 (E_RNA)
where:
Base-Base interactions energy: -105.404
where: short stacking energy: -38.708
Base-Backbone interact. energy: -0.025
local terms energy: -37.050421
where:
bonds (distance) C4'-P energy: -9.370
bonds (distance) P-C4' energy: -15.682
flat angles C4'-P-C4' energy: -6.991
flat angles P-C4'-P energy: -2.080
tors. eta vs tors. theta energy: -2.927
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -146.742794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.742794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.593455 (E_RNA)
where:
Base-Base interactions energy: -93.415
where: short stacking energy: -36.189
Base-Backbone interact. energy: -0.726
local terms energy: -58.480332
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -14.064
flat angles C4'-P-C4' energy: -9.177
flat angles P-C4'-P energy: -6.710
tors. eta vs tors. theta energy: -12.969
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -238.356611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.356611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.906770 (E_RNA)
where:
Base-Base interactions energy: -157.690
where: short stacking energy: -67.570
Base-Backbone interact. energy: -0.289
local terms energy: -81.655992
where:
bonds (distance) C4'-P energy: -18.272
bonds (distance) P-C4' energy: -15.549
flat angles C4'-P-C4' energy: -15.391
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -18.702
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -219.362720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.362720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.208782 (E_RNA)
where:
Base-Base interactions energy: -142.312
where: short stacking energy: -62.755
Base-Backbone interact. energy: -0.375
local terms energy: -77.521163
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -15.592
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -204.291223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.291223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.365183 (E_RNA)
where:
Base-Base interactions energy: -143.212
where: short stacking energy: -56.365
Base-Backbone interact. energy: -0.575
local terms energy: -61.081964
where:
bonds (distance) C4'-P energy: -11.759
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -13.086
flat angles P-C4'-P energy: -7.729
tors. eta vs tors. theta energy: -11.972
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -215.986889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.986889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.191106 (E_RNA)
where:
Base-Base interactions energy: -145.567
where: short stacking energy: -60.099
Base-Backbone interact. energy: -0.641
local terms energy: -69.983255
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -15.936
flat angles P-C4'-P energy: -9.855
tors. eta vs tors. theta energy: -16.689
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: 2
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -194.100099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.100099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.623184 (E_RNA)
where:
Base-Base interactions energy: -130.588
where: short stacking energy: -46.891
Base-Backbone interact. energy: -0.786
local terms energy: -64.147680
where:
bonds (distance) C4'-P energy: -11.483
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -11.614
flat angles P-C4'-P energy: -12.071
tors. eta vs tors. theta energy: -11.352
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -179.260648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.260648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.373742 (E_RNA)
where:
Base-Base interactions energy: -120.395
where: short stacking energy: -45.178
Base-Backbone interact. energy: -0.572
local terms energy: -58.406290
where:
bonds (distance) C4'-P energy: -12.947
bonds (distance) P-C4' energy: -12.753
flat angles C4'-P-C4' energy: -17.229
flat angles P-C4'-P energy: -6.691
tors. eta vs tors. theta energy: -8.786
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -168.886771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.877199 (E_RNA)
where:
Base-Base interactions energy: -109.767
where: short stacking energy: -38.481
Base-Backbone interact. energy: -0.109
local terms energy: -65.189804
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -15.344
flat angles P-C4'-P energy: -10.685
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -159.430532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.430532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.451757 (E_RNA)
where:
Base-Base interactions energy: -109.280
where: short stacking energy: -41.250
Base-Backbone interact. energy: -0.124
local terms energy: -53.047458
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -14.223
flat angles C4'-P-C4' energy: -3.467
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -12.653
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -237.175390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.175390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.348088 (E_RNA)
where:
Base-Base interactions energy: -152.611
where: short stacking energy: -66.074
Base-Backbone interact. energy: -0.254
local terms energy: -84.483134
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -15.745
flat angles C4'-P-C4' energy: -18.111
flat angles P-C4'-P energy: -15.489
tors. eta vs tors. theta energy: -18.448
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: 1
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -194.164432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.164432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.294073 (E_RNA)
where:
Base-Base interactions energy: -126.670
where: short stacking energy: -41.804
Base-Backbone interact. energy: 2.027
local terms energy: -69.650754
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -15.868
flat angles C4'-P-C4' energy: -17.997
flat angles P-C4'-P energy: -9.226
tors. eta vs tors. theta energy: -10.088
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -201.364816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.364816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.348470 (E_RNA)
where:
Base-Base interactions energy: -131.888
where: short stacking energy: -51.707
Base-Backbone interact. energy: -0.408
local terms energy: -70.544864
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -13.301
flat angles C4'-P-C4' energy: -20.504
flat angles P-C4'-P energy: -7.264
tors. eta vs tors. theta energy: -15.896
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -213.428516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.428516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.626152 (E_RNA)
where:
Base-Base interactions energy: -142.722
where: short stacking energy: -58.665
Base-Backbone interact. energy: -0.653
local terms energy: -70.251490
where:
bonds (distance) C4'-P energy: -13.279
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -14.992
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: 2
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -200.826241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.826241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.204544 (E_RNA)
where:
Base-Base interactions energy: -128.487
where: short stacking energy: -45.291
Base-Backbone interact. energy: -0.972
local terms energy: -71.744719
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -12.989
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -15.145
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -183.304041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.304041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.478919 (E_RNA)
where:
Base-Base interactions energy: -120.154
where: short stacking energy: -41.865
Base-Backbone interact. energy: -0.955
local terms energy: -63.040185
where:
bonds (distance) C4'-P energy: -11.766
bonds (distance) P-C4' energy: -16.152
flat angles C4'-P-C4' energy: -18.007
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -5.612
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -147.802386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.802386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.392760 (E_RNA)
where:
Base-Base interactions energy: -103.526
where: short stacking energy: -41.338
Base-Backbone interact. energy: -0.649
local terms energy: -46.716946
where:
bonds (distance) C4'-P energy: -11.017
bonds (distance) P-C4' energy: -13.443
flat angles C4'-P-C4' energy: -7.583
flat angles P-C4'-P energy: -5.457
tors. eta vs tors. theta energy: -9.216
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -151.578757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.553309 (E_RNA)
where:
Base-Base interactions energy: -116.066
where: short stacking energy: -43.301
Base-Backbone interact. energy: -0.194
local terms energy: -38.293281
where:
bonds (distance) C4'-P energy: -11.960
bonds (distance) P-C4' energy: -12.333
flat angles C4'-P-C4' energy: -0.830
flat angles P-C4'-P energy: -5.851
tors. eta vs tors. theta energy: -7.318
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -242.422549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.422549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.588987 (E_RNA)
where:
Base-Base interactions energy: -159.939
where: short stacking energy: -66.212
Base-Backbone interact. energy: -0.112
local terms energy: -83.162123
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -17.723
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -17.354
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -209.986887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.986887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.986887 (E_RNA)
where:
Base-Base interactions energy: -132.653
where: short stacking energy: -47.123
Base-Backbone interact. energy: -0.583
local terms energy: -76.751183
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -21.597
flat angles C4'-P-C4' energy: -15.655
flat angles P-C4'-P energy: -6.053
tors. eta vs tors. theta energy: -14.086
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: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -219.213132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.213132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.213132 (E_RNA)
where:
Base-Base interactions energy: -143.926
where: short stacking energy: -58.662
Base-Backbone interact. energy: 2.225
local terms energy: -77.512149
where:
bonds (distance) C4'-P energy: -15.876
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -18.253
Dist. restrs. and SS energy: 0.000 (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: 190
Temperature: 1.092857
Total energy: -213.452589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.900186 (E_RNA)
where:
Base-Base interactions energy: -137.855
where: short stacking energy: -59.513
Base-Backbone interact. energy: -0.196
local terms energy: -75.848525
where:
bonds (distance) C4'-P energy: -11.139
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -17.401
flat angles P-C4'-P energy: -10.085
tors. eta vs tors. theta energy: -18.422
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -209.482919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.482919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.170286 (E_RNA)
where:
Base-Base interactions energy: -140.512
where: short stacking energy: -54.240
Base-Backbone interact. energy: -0.460
local terms energy: -69.198253
where:
bonds (distance) C4'-P energy: -11.657
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -13.884
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -13.466
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -184.515309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.515309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.325180 (E_RNA)
where:
Base-Base interactions energy: -128.073
where: short stacking energy: -47.053
Base-Backbone interact. energy: 0.018
local terms energy: -57.270568
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -16.005
flat angles C4'-P-C4' energy: -10.220
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -10.113
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -163.745727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.181275 (E_RNA)
where:
Base-Base interactions energy: -107.659
where: short stacking energy: -38.588
Base-Backbone interact. energy: -0.458
local terms energy: -57.064276
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -16.250
flat angles C4'-P-C4' energy: -11.735
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -5.996
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -162.297165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.297165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.508993 (E_RNA)
where:
Base-Base interactions energy: -119.427
where: short stacking energy: -39.577
Base-Backbone interact. energy: 0.048
local terms energy: -45.570937
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -13.785
flat angles C4'-P-C4' energy: -6.664
flat angles P-C4'-P energy: -4.324
tors. eta vs tors. theta energy: -6.993
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -245.933047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.933047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.172717 (E_RNA)
where:
Base-Base interactions energy: -164.315
where: short stacking energy: -74.135
Base-Backbone interact. energy: -0.100
local terms energy: -81.757166
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -14.905
flat angles P-C4'-P energy: -13.822
tors. eta vs tors. theta energy: -18.513
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -227.902641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.902641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.083343 (E_RNA)
where:
Base-Base interactions energy: -152.986
where: short stacking energy: -61.949
Base-Backbone interact. energy: -0.473
local terms energy: -75.312672
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -16.131
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: -16.868
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -200.031550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.031550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.230945 (E_RNA)
where:
Base-Base interactions energy: -137.100
where: short stacking energy: -48.427
Base-Backbone interact. energy: -0.766
local terms energy: -64.056113
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -10.027
flat angles C4'-P-C4' energy: -13.787
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -9.070
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -220.823653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.823653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.065218 (E_RNA)
where:
Base-Base interactions energy: -149.553
where: short stacking energy: -66.005
Base-Backbone interact. energy: -0.587
local terms energy: -70.925487
where:
bonds (distance) C4'-P energy: -10.137
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: -16.405
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -181.062642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.261899 (E_RNA)
where:
Base-Base interactions energy: -110.812
where: short stacking energy: -40.009
Base-Backbone interact. energy: -0.042
local terms energy: -71.471956
where:
bonds (distance) C4'-P energy: -16.818
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -13.078
flat angles P-C4'-P energy: -8.968
tors. eta vs tors. theta energy: -15.257
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -169.149822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.361138 (E_RNA)
where:
Base-Base interactions energy: -115.911
where: short stacking energy: -43.965
Base-Backbone interact. energy: 1.495
local terms energy: -58.657016
where:
bonds (distance) C4'-P energy: -11.586
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -12.630
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -11.384
Dist. restrs. and SS energy: 3.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -143.650160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.650160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.891712 (E_RNA)
where:
Base-Base interactions energy: -94.143
where: short stacking energy: -32.944
Base-Backbone interact. energy: -0.456
local terms energy: -58.292443
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -15.537
flat angles C4'-P-C4' energy: -13.824
flat angles P-C4'-P energy: -10.388
tors. eta vs tors. theta energy: -3.216
Dist. restrs. and SS energy: 9.242 (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: 4
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -149.494434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.494434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.774369 (E_RNA)
where:
Base-Base interactions energy: -93.238
where: short stacking energy: -25.532
Base-Backbone interact. energy: -0.280
local terms energy: -60.392659
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -14.178
flat angles P-C4'-P energy: -6.138
tors. eta vs tors. theta energy: -11.071
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -241.315916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.315916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.606276 (E_RNA)
where:
Base-Base interactions energy: -154.289
where: short stacking energy: -66.950
Base-Backbone interact. energy: -0.103
local terms energy: -87.287473
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -23.070
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -230.429548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.429548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.842074 (E_RNA)
where:
Base-Base interactions energy: -146.612
where: short stacking energy: -61.963
Base-Backbone interact. energy: -0.648
local terms energy: -83.581619
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -19.017
flat angles C4'-P-C4' energy: -19.087
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -17.733
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: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -197.480579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.480579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.911483 (E_RNA)
where:
Base-Base interactions energy: -128.402
where: short stacking energy: -51.108
Base-Backbone interact. energy: -0.643
local terms energy: -69.073065
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -17.295
flat angles C4'-P-C4' energy: -11.738
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -8.587
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -213.540189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.540189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.656812 (E_RNA)
where:
Base-Base interactions energy: -134.531
where: short stacking energy: -59.827
Base-Backbone interact. energy: -0.737
local terms energy: -80.417797
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -18.827
flat angles P-C4'-P energy: -11.589
tors. eta vs tors. theta energy: -17.324
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -157.371315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.351644 (E_RNA)
where:
Base-Base interactions energy: -108.156
where: short stacking energy: -40.281
Base-Backbone interact. energy: 0.254
local terms energy: -52.559001
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -12.862
flat angles C4'-P-C4' energy: -9.004
flat angles P-C4'-P energy: -5.854
tors. eta vs tors. theta energy: -6.699
Dist. restrs. and SS energy: 2.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -180.015697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.015697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.335177 (E_RNA)
where:
Base-Base interactions energy: -116.245
where: short stacking energy: -42.663
Base-Backbone interact. energy: -1.261
local terms energy: -67.865558
where:
bonds (distance) C4'-P energy: -10.891
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -16.119
flat angles P-C4'-P energy: -8.036
tors. eta vs tors. theta energy: -13.730
Dist. restrs. and SS energy: 3.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -144.110315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.110315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.099320 (E_RNA)
where:
Base-Base interactions energy: -89.948
where: short stacking energy: -24.361
Base-Backbone interact. energy: -0.253
local terms energy: -56.898069
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -14.314
flat angles C4'-P-C4' energy: -12.124
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -4.175
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -144.693011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.693011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.747943 (E_RNA)
where:
Base-Base interactions energy: -95.702
where: short stacking energy: -26.929
Base-Backbone interact. energy: -0.631
local terms energy: -52.415127
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -15.253
flat angles C4'-P-C4' energy: -10.701
flat angles P-C4'-P energy: -3.372
tors. eta vs tors. theta energy: -7.352
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -245.293999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.293999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.432168 (E_RNA)
where:
Base-Base interactions energy: -161.665
where: short stacking energy: -68.497
Base-Backbone interact. energy: -0.137
local terms energy: -83.630201
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -15.683
flat angles C4'-P-C4' energy: -19.743
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -18.660
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -221.883277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.883277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.591197 (E_RNA)
where:
Base-Base interactions energy: -144.809
where: short stacking energy: -63.072
Base-Backbone interact. energy: -0.453
local terms energy: -77.328930
where:
bonds (distance) C4'-P energy: -14.762
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -18.525
flat angles P-C4'-P energy: -10.519
tors. eta vs tors. theta energy: -17.498
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -203.354857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.354857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.991198 (E_RNA)
where:
Base-Base interactions energy: -127.394
where: short stacking energy: -43.453
Base-Backbone interact. energy: -0.191
local terms energy: -76.406060
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -16.208
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -11.392
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: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -205.943407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.943407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.557840 (E_RNA)
where:
Base-Base interactions energy: -135.161
where: short stacking energy: -61.026
Base-Backbone interact. energy: -0.507
local terms energy: -70.889585
where:
bonds (distance) C4'-P energy: -13.831
bonds (distance) P-C4' energy: -12.856
flat angles C4'-P-C4' energy: -16.066
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -16.730
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -146.131134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.131134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.598577 (E_RNA)
where:
Base-Base interactions energy: -94.549
where: short stacking energy: -37.939
Base-Backbone interact. energy: -0.261
local terms energy: -62.789061
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -12.107
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -9.124
Dist. restrs. and SS energy: 11.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -171.102226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.102226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.867596 (E_RNA)
where:
Base-Base interactions energy: -114.954
where: short stacking energy: -35.923
Base-Backbone interact. energy: -0.885
local terms energy: -60.053898
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -14.994
flat angles C4'-P-C4' energy: -14.439
flat angles P-C4'-P energy: -2.781
tors. eta vs tors. theta energy: -13.030
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -142.998068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.998068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.233231 (E_RNA)
where:
Base-Base interactions energy: -97.317
where: short stacking energy: -31.504
Base-Backbone interact. energy: -0.439
local terms energy: -50.876574
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -12.822
flat angles C4'-P-C4' energy: -6.209
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -8.147
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -157.802152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.802152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.396056 (E_RNA)
where:
Base-Base interactions energy: -105.200
where: short stacking energy: -34.751
Base-Backbone interact. energy: -0.445
local terms energy: -52.751650
where:
bonds (distance) C4'-P energy: -10.270
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -5.143
flat angles P-C4'-P energy: -10.050
tors. eta vs tors. theta energy: -10.354
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -240.742419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.742419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.987999 (E_RNA)
where:
Base-Base interactions energy: -167.577
where: short stacking energy: -75.753
Base-Backbone interact. energy: -0.144
local terms energy: -73.342625
where:
bonds (distance) C4'-P energy: -13.064
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -16.350
flat angles P-C4'-P energy: -10.264
tors. eta vs tors. theta energy: -20.393
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -212.608155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.608155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.689684 (E_RNA)
where:
Base-Base interactions energy: -138.439
where: short stacking energy: -57.898
Base-Backbone interact. energy: -0.120
local terms energy: -76.180112
where:
bonds (distance) C4'-P energy: -15.362
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -18.051
flat angles P-C4'-P energy: -12.450
tors. eta vs tors. theta energy: -14.761
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -201.047510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.047510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.657129 (E_RNA)
where:
Base-Base interactions energy: -139.894
where: short stacking energy: -58.031
Base-Backbone interact. energy: 0.760
local terms energy: -63.522832
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -11.218
flat angles P-C4'-P energy: -6.926
tors. eta vs tors. theta energy: -15.275
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -197.148100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.148100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.664200 (E_RNA)
where:
Base-Base interactions energy: -135.740
where: short stacking energy: -53.553
Base-Backbone interact. energy: -0.558
local terms energy: -61.727814
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -9.306
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -11.539
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -177.458299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.458299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.148467 (E_RNA)
where:
Base-Base interactions energy: -107.868
where: short stacking energy: -37.951
Base-Backbone interact. energy: -1.634
local terms energy: -70.646433
where:
bonds (distance) C4'-P energy: -10.759
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -14.042
tors. eta vs tors. theta energy: -12.076
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -143.641285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.641285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.519344 (E_RNA)
where:
Base-Base interactions energy: -97.476
where: short stacking energy: -41.414
Base-Backbone interact. energy: 0.260
local terms energy: -57.295740
where:
bonds (distance) C4'-P energy: -9.454
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -14.602
flat angles P-C4'-P energy: -7.529
tors. eta vs tors. theta energy: -5.467
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -148.854288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.854288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.191047 (E_RNA)
where:
Base-Base interactions energy: -95.545
where: short stacking energy: -28.148
Base-Backbone interact. energy: -0.725
local terms energy: -58.921399
where:
bonds (distance) C4'-P energy: -17.044
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -9.613
flat angles P-C4'-P energy: -8.566
tors. eta vs tors. theta energy: -8.412
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -150.043446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.043446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.113760 (E_RNA)
where:
Base-Base interactions energy: -107.927
where: short stacking energy: -37.105
Base-Backbone interact. energy: -0.092
local terms energy: -45.094699
where:
bonds (distance) C4'-P energy: -7.431
bonds (distance) P-C4' energy: -8.137
flat angles C4'-P-C4' energy: -13.977
flat angles P-C4'-P energy: -9.699
tors. eta vs tors. theta energy: -5.851
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -244.416536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.416536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.666498 (E_RNA)
where:
Base-Base interactions energy: -161.354
where: short stacking energy: -71.229
Base-Backbone interact. energy: -0.141
local terms energy: -83.971612
where:
bonds (distance) C4'-P energy: -17.588
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -15.312
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -18.265
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -227.397704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.397704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.529126 (E_RNA)
where:
Base-Base interactions energy: -141.925
where: short stacking energy: -60.899
Base-Backbone interact. energy: -0.380
local terms energy: -86.505820
where:
bonds (distance) C4'-P energy: -20.002
bonds (distance) P-C4' energy: -18.340
flat angles C4'-P-C4' energy: -18.935
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -16.496
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -206.104052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.104052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.631984 (E_RNA)
where:
Base-Base interactions energy: -140.303
where: short stacking energy: -54.459
Base-Backbone interact. energy: -0.264
local terms energy: -67.064994
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -16.571
flat angles P-C4'-P energy: -3.849
tors. eta vs tors. theta energy: -16.373
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -197.550011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.550011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.281637 (E_RNA)
where:
Base-Base interactions energy: -130.226
where: short stacking energy: -46.691
Base-Backbone interact. energy: -0.700
local terms energy: -67.355586
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -13.500
flat angles C4'-P-C4' energy: -13.970
flat angles P-C4'-P energy: -11.805
tors. eta vs tors. theta energy: -12.971
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -188.167976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.167976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.684154 (E_RNA)
where:
Base-Base interactions energy: -126.704
where: short stacking energy: -49.577
Base-Backbone interact. energy: -0.552
local terms energy: -65.428412
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -15.883
flat angles C4'-P-C4' energy: -13.466
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -8.610
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -153.631288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.631288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.971846 (E_RNA)
where:
Base-Base interactions energy: -103.301
where: short stacking energy: -35.798
Base-Backbone interact. energy: -0.436
local terms energy: -54.234931
where:
bonds (distance) C4'-P energy: -10.235
bonds (distance) P-C4' energy: -9.524
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -7.254
tors. eta vs tors. theta energy: -9.399
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -130.568698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.568698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.566923 (E_RNA)
where:
Base-Base interactions energy: -96.222
where: short stacking energy: -23.987
Base-Backbone interact. energy: -0.035
local terms energy: -45.309830
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -4.305
flat angles P-C4'-P energy: -7.187
tors. eta vs tors. theta energy: -6.396
Dist. restrs. and SS energy: 10.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -125.155401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.155401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.326380 (E_RNA)
where:
Base-Base interactions energy: -76.727
where: short stacking energy: -31.284
Base-Backbone interact. energy: 0.096
local terms energy: -53.695040
where:
bonds (distance) C4'-P energy: -12.053
bonds (distance) P-C4' energy: -9.871
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -7.139
tors. eta vs tors. theta energy: -8.111
Dist. restrs. and SS energy: 5.171 (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: 196
Temperature: 0.900000
Total energy: -240.769422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.769422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.134694 (E_RNA)
where:
Base-Base interactions energy: -157.998
where: short stacking energy: -72.389
Base-Backbone interact. energy: -0.147
local terms energy: -82.989013
where:
bonds (distance) C4'-P energy: -18.413
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -17.808
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: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -217.479215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.479215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.783052 (E_RNA)
where:
Base-Base interactions energy: -145.021
where: short stacking energy: -59.315
Base-Backbone interact. energy: -0.145
local terms energy: -75.259395
where:
bonds (distance) C4'-P energy: -13.208
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -16.413
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -14.810
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -199.992159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.992159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.150972 (E_RNA)
where:
Base-Base interactions energy: -129.489
where: short stacking energy: -58.037
Base-Backbone interact. energy: -0.554
local terms energy: -70.107608
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -15.847
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -11.377
tors. eta vs tors. theta energy: -12.294
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -193.332097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.332097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.359166 (E_RNA)
where:
Base-Base interactions energy: -122.090
where: short stacking energy: -43.891
Base-Backbone interact. energy: -0.488
local terms energy: -71.049220
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -13.953
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -191.629364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.629364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.335960 (E_RNA)
where:
Base-Base interactions energy: -126.492
where: short stacking energy: -50.273
Base-Backbone interact. energy: -1.182
local terms energy: -69.662772
where:
bonds (distance) C4'-P energy: -13.707
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -14.096
flat angles P-C4'-P energy: -11.554
tors. eta vs tors. theta energy: -12.455
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. 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: -154.182318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.182318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.478844 (E_RNA)
where:
Base-Base interactions energy: -105.029
where: short stacking energy: -38.637
Base-Backbone interact. energy: 1.069
local terms energy: -55.519162
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -13.627
flat angles P-C4'-P energy: -5.342
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -160.445082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.445082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.293772 (E_RNA)
where:
Base-Base interactions energy: -115.422
where: short stacking energy: -45.353
Base-Backbone interact. energy: -0.006
local terms energy: -51.865221
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -6.789
flat angles C4'-P-C4' energy: -11.310
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -8.877
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -139.345993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.345993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.883876 (E_RNA)
where:
Base-Base interactions energy: -93.412
where: short stacking energy: -31.114
Base-Backbone interact. energy: -1.023
local terms energy: -52.144279
where:
bonds (distance) C4'-P energy: -10.686
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -11.886
flat angles P-C4'-P energy: -8.645
tors. eta vs tors. theta energy: -4.247
Dist. restrs. and SS energy: 6.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -241.057920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.057920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.102845 (E_RNA)
where:
Base-Base interactions energy: -162.351
where: short stacking energy: -68.393
Base-Backbone interact. energy: -0.091
local terms energy: -80.029186
where:
bonds (distance) C4'-P energy: -13.076
bonds (distance) P-C4' energy: -18.452
flat angles C4'-P-C4' energy: -15.565
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -18.553
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -218.184162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.184162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.678352 (E_RNA)
where:
Base-Base interactions energy: -136.820
where: short stacking energy: -57.931
Base-Backbone interact. energy: -0.574
local terms energy: -81.284287
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -18.377
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -13.987
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -215.772283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.772283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.295975 (E_RNA)
where:
Base-Base interactions energy: -141.806
where: short stacking energy: -57.029
Base-Backbone interact. energy: -0.698
local terms energy: -74.826523
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -17.176
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -13.241
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -194.631846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.296844 (E_RNA)
where:
Base-Base interactions energy: -124.827
where: short stacking energy: -50.796
Base-Backbone interact. energy: -0.328
local terms energy: -70.141968
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -12.648
flat angles C4'-P-C4' energy: -18.045
flat angles P-C4'-P energy: -10.313
tors. eta vs tors. theta energy: -13.805
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -197.213754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.533233 (E_RNA)
where:
Base-Base interactions energy: -130.491
where: short stacking energy: -48.465
Base-Backbone interact. energy: -1.002
local terms energy: -66.039955
where:
bonds (distance) C4'-P energy: -12.017
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -10.168
flat angles P-C4'-P energy: -8.515
tors. eta vs tors. theta energy: -15.872
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -167.644593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.389156 (E_RNA)
where:
Base-Base interactions energy: -105.108
where: short stacking energy: -38.616
Base-Backbone interact. energy: -0.402
local terms energy: -65.251525
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -14.940
flat angles C4'-P-C4' energy: -14.862
flat angles P-C4'-P energy: -8.531
tors. eta vs tors. theta energy: -11.086
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -150.235382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.235382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.195530 (E_RNA)
where:
Base-Base interactions energy: -98.969
where: short stacking energy: -38.846
Base-Backbone interact. energy: -0.243
local terms energy: -53.983417
where:
bonds (distance) C4'-P energy: -12.770
bonds (distance) P-C4' energy: -14.695
flat angles C4'-P-C4' energy: -11.299
flat angles P-C4'-P energy: -8.908
tors. eta vs tors. theta energy: -6.311
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -160.798118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.798118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.415215 (E_RNA)
where:
Base-Base interactions energy: -95.735
where: short stacking energy: -49.474
Base-Backbone interact. energy: -0.178
local terms energy: -70.502711
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -13.982
flat angles C4'-P-C4' energy: -15.443
flat angles P-C4'-P energy: -9.207
tors. eta vs tors. theta energy: -15.135
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -235.130606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.130606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.360933 (E_RNA)
where:
Base-Base interactions energy: -156.915
where: short stacking energy: -67.250
Base-Backbone interact. energy: -0.112
local terms energy: -79.317277
where:
bonds (distance) C4'-P energy: -9.022
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -18.727
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -20.657
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -209.384126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.384126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.409842 (E_RNA)
where:
Base-Base interactions energy: -134.659
where: short stacking energy: -54.619
Base-Backbone interact. energy: -0.435
local terms energy: -74.315859
where:
bonds (distance) C4'-P energy: -16.396
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -18.202
flat angles P-C4'-P energy: -9.670
tors. eta vs tors. theta energy: -11.224
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: 5
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -222.137678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.137678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.841257 (E_RNA)
where:
Base-Base interactions energy: -146.427
where: short stacking energy: -62.258
Base-Backbone interact. energy: -0.752
local terms energy: -75.662555
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -16.414
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -16.745
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -188.205383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.205383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.838483 (E_RNA)
where:
Base-Base interactions energy: -126.598
where: short stacking energy: -52.768
Base-Backbone interact. energy: -0.426
local terms energy: -62.814966
where:
bonds (distance) C4'-P energy: -14.744
bonds (distance) P-C4' energy: -13.911
flat angles C4'-P-C4' energy: -10.616
flat angles P-C4'-P energy: -9.121
tors. eta vs tors. theta energy: -14.423
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -208.798189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.798189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.400894 (E_RNA)
where:
Base-Base interactions energy: -136.475
where: short stacking energy: -56.492
Base-Backbone interact. energy: -0.436
local terms energy: -73.489840
where:
bonds (distance) C4'-P energy: -14.478
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -12.690
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -16.463
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -197.748060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.748060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.118667 (E_RNA)
where:
Base-Base interactions energy: -131.175
where: short stacking energy: -47.969
Base-Backbone interact. energy: -1.589
local terms energy: -65.355054
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -12.292
flat angles P-C4'-P energy: -10.378
tors. eta vs tors. theta energy: -11.772
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -168.570928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.863760 (E_RNA)
where:
Base-Base interactions energy: -113.122
where: short stacking energy: -38.988
Base-Backbone interact. energy: -0.015
local terms energy: -60.727573
where:
bonds (distance) C4'-P energy: -9.598
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -11.912
flat angles P-C4'-P energy: -11.848
tors. eta vs tors. theta energy: -13.148
Dist. restrs. and SS energy: 5.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -140.129979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.476386 (E_RNA)
where:
Base-Base interactions energy: -90.635
where: short stacking energy: -30.495
Base-Backbone interact. energy: -0.528
local terms energy: -55.313121
where:
bonds (distance) C4'-P energy: -12.741
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -10.814
flat angles P-C4'-P energy: -10.635
tors. eta vs tors. theta energy: -5.108
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -244.011904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.064260 (E_RNA)
where:
Base-Base interactions energy: -161.097
where: short stacking energy: -69.065
Base-Backbone interact. energy: -0.267
local terms energy: -82.700457
where:
bonds (distance) C4'-P energy: -15.380
bonds (distance) P-C4' energy: -16.411
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -13.797
tors. eta vs tors. theta energy: -19.988
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: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -224.648591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.836447 (E_RNA)
where:
Base-Base interactions energy: -144.917
where: short stacking energy: -63.096
Base-Backbone interact. energy: -0.461
local terms energy: -79.458080
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -17.209
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -15.504
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -215.641067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.641067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.954151 (E_RNA)
where:
Base-Base interactions energy: -137.999
where: short stacking energy: -54.815
Base-Backbone interact. energy: 0.078
local terms energy: -79.034061
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -15.662
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -16.787
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -205.161590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.161590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.505227 (E_RNA)
where:
Base-Base interactions energy: -130.043
where: short stacking energy: -52.250
Base-Backbone interact. energy: -0.571
local terms energy: -77.062424
where:
bonds (distance) C4'-P energy: -19.812
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -13.108
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -174.390248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.951446 (E_RNA)
where:
Base-Base interactions energy: -116.100
where: short stacking energy: -45.384
Base-Backbone interact. energy: -0.488
local terms energy: -59.363377
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -13.199
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -5.654
tors. eta vs tors. theta energy: -12.118
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -187.353488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.353488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.995849 (E_RNA)
where:
Base-Base interactions energy: -122.083
where: short stacking energy: -44.539
Base-Backbone interact. energy: 0.962
local terms energy: -66.874270
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -14.475
flat angles P-C4'-P energy: -8.230
tors. eta vs tors. theta energy: -10.324
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -159.000854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.000854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.472475 (E_RNA)
where:
Base-Base interactions energy: -109.761
where: short stacking energy: -32.281
Base-Backbone interact. energy: -0.945
local terms energy: -48.766537
where:
bonds (distance) C4'-P energy: -8.956
bonds (distance) P-C4' energy: -11.388
flat angles C4'-P-C4' energy: -13.015
flat angles P-C4'-P energy: -6.495
tors. eta vs tors. theta energy: -8.913
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -146.834534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.542942 (E_RNA)
where:
Base-Base interactions energy: -103.366
where: short stacking energy: -36.295
Base-Backbone interact. energy: -0.552
local terms energy: -48.361012
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -13.907
flat angles C4'-P-C4' energy: -13.479
flat angles P-C4'-P energy: -4.908
tors. eta vs tors. theta energy: -3.538
Dist. restrs. and SS energy: 3.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -241.699350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.699350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.756242 (E_RNA)
where:
Base-Base interactions energy: -161.567
where: short stacking energy: -69.788
Base-Backbone interact. energy: -0.167
local terms energy: -80.947674
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -12.227
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -20.485
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -220.582472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.582472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.598176 (E_RNA)
where:
Base-Base interactions energy: -148.587
where: short stacking energy: -63.093
Base-Backbone interact. energy: 0.744
local terms energy: -74.320450
where:
bonds (distance) C4'-P energy: -11.000
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -16.415
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -216.787678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.787678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.874672 (E_RNA)
where:
Base-Base interactions energy: -143.541
where: short stacking energy: -59.473
Base-Backbone interact. energy: -0.495
local terms energy: -72.838112
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -17.745
flat angles P-C4'-P energy: -8.377
tors. eta vs tors. theta energy: -13.833
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: 200
Temperature: 1.092857
Total energy: -190.434090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.434090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.362923 (E_RNA)
where:
Base-Base interactions energy: -122.399
where: short stacking energy: -50.409
Base-Backbone interact. energy: -0.426
local terms energy: -68.537673
where:
bonds (distance) C4'-P energy: -15.721
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -11.672
tors. eta vs tors. theta energy: -12.035
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -188.470947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.802784 (E_RNA)
where:
Base-Base interactions energy: -121.548
where: short stacking energy: -42.983
Base-Backbone interact. energy: -0.098
local terms energy: -67.157528
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -15.469
flat angles P-C4'-P energy: -6.536
tors. eta vs tors. theta energy: -11.208
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: 2
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -172.042345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.042345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.536954 (E_RNA)
where:
Base-Base interactions energy: -116.052
where: short stacking energy: -54.683
Base-Backbone interact. energy: -0.305
local terms energy: -58.180180
where:
bonds (distance) C4'-P energy: -13.050
bonds (distance) P-C4' energy: -14.470
flat angles C4'-P-C4' energy: -7.069
flat angles P-C4'-P energy: -5.730
tors. eta vs tors. theta energy: -17.862
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -146.751545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.751545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.242854 (E_RNA)
where:
Base-Base interactions energy: -90.299
where: short stacking energy: -33.452
Base-Backbone interact. energy: -1.443
local terms energy: -56.681323
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -12.651
flat angles P-C4'-P energy: -7.498
tors. eta vs tors. theta energy: -9.463
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -136.276869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.276869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.744841 (E_RNA)
where:
Base-Base interactions energy: -95.844
where: short stacking energy: -35.099
Base-Backbone interact. energy: -0.613
local terms energy: -45.288434
where:
bonds (distance) C4'-P energy: -9.572
bonds (distance) P-C4' energy: -12.058
flat angles C4'-P-C4' energy: -12.119
flat angles P-C4'-P energy: -5.749
tors. eta vs tors. theta energy: -5.790
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -236.625378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.625378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.683495 (E_RNA)
where:
Base-Base interactions energy: -160.957
where: short stacking energy: -69.215
Base-Backbone interact. energy: -0.113
local terms energy: -78.442288
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -10.052
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -18.695
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.829 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -223.316241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.316241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.427016 (E_RNA)
where:
Base-Base interactions energy: -141.740
where: short stacking energy: -56.619
Base-Backbone interact. energy: -0.517
local terms energy: -81.170472
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -17.824
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -14.572
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: 201
Temperature: 1.028571
Total energy: -217.077869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.077869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.295709 (E_RNA)
where:
Base-Base interactions energy: -145.576
where: short stacking energy: -56.934
Base-Backbone interact. energy: -0.393
local terms energy: -73.092269
where:
bonds (distance) C4'-P energy: -14.221
bonds (distance) P-C4' energy: -13.912
flat angles C4'-P-C4' energy: -17.053
flat angles P-C4'-P energy: -10.728
tors. eta vs tors. theta energy: -17.178
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -193.340917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.340917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.578166 (E_RNA)
where:
Base-Base interactions energy: -131.790
where: short stacking energy: -51.897
Base-Backbone interact. energy: -0.457
local terms energy: -62.331141
where:
bonds (distance) C4'-P energy: -9.476
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -15.330
flat angles P-C4'-P energy: -5.495
tors. eta vs tors. theta energy: -14.110
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -183.137970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.137970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.000977 (E_RNA)
where:
Base-Base interactions energy: -123.246
where: short stacking energy: -48.866
Base-Backbone interact. energy: -0.401
local terms energy: -61.402083
where:
bonds (distance) C4'-P energy: -13.402
bonds (distance) P-C4' energy: -13.522
flat angles C4'-P-C4' energy: -14.141
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: -10.998
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -161.853116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.853116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.053537 (E_RNA)
where:
Base-Base interactions energy: -112.429
where: short stacking energy: -44.932
Base-Backbone interact. energy: 1.031
local terms energy: -51.654768
where:
bonds (distance) C4'-P energy: -7.764
bonds (distance) P-C4' energy: -13.498
flat angles C4'-P-C4' energy: -6.651
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: -12.353
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -125.537249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.537249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.981446 (E_RNA)
where:
Base-Base interactions energy: -75.668
where: short stacking energy: -28.346
Base-Backbone interact. energy: -0.217
local terms energy: -55.763417
where:
bonds (distance) C4'-P energy: -9.282
bonds (distance) P-C4' energy: -16.873
flat angles C4'-P-C4' energy: -14.460
flat angles P-C4'-P energy: -9.979
tors. eta vs tors. theta energy: -5.170
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -116.035617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.035617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.321588 (E_RNA)
where:
Base-Base interactions energy: -73.758
where: short stacking energy: -23.681
Base-Backbone interact. energy: -0.564
local terms energy: -50.474719
where:
bonds (distance) C4'-P energy: -14.569
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -11.841
flat angles P-C4'-P energy: -4.434
tors. eta vs tors. theta energy: -2.789
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.475 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -233.726841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.423416 (E_RNA)
where:
Base-Base interactions energy: -151.907
where: short stacking energy: -65.535
Base-Backbone interact. energy: 0.478
local terms energy: -82.994787
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -14.810
flat angles P-C4'-P energy: -14.176
tors. eta vs tors. theta energy: -18.740
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -213.667961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.667961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.125515 (E_RNA)
where:
Base-Base interactions energy: -136.644
where: short stacking energy: -58.562
Base-Backbone interact. energy: -0.365
local terms energy: -78.264658
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -18.880
flat angles C4'-P-C4' energy: -18.316
flat angles P-C4'-P energy: -10.285
tors. eta vs tors. theta energy: -14.731
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -212.297064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.297064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.459003 (E_RNA)
where:
Base-Base interactions energy: -140.158
where: short stacking energy: -55.973
Base-Backbone interact. energy: -0.530
local terms energy: -72.893235
where:
bonds (distance) C4'-P energy: -15.655
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -11.631
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -16.553
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -211.059791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.198213 (E_RNA)
where:
Base-Base interactions energy: -138.682
where: short stacking energy: -56.780
Base-Backbone interact. energy: 0.735
local terms energy: -73.251534
where:
bonds (distance) C4'-P energy: -13.318
bonds (distance) P-C4' energy: -12.562
flat angles C4'-P-C4' energy: -17.363
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -17.454
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: 202
Temperature: 1.157143
Total energy: -192.065808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.065808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.561985 (E_RNA)
where:
Base-Base interactions energy: -123.206
where: short stacking energy: -44.364
Base-Backbone interact. energy: -0.443
local terms energy: -68.912380
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -10.137
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -10.472
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -174.142551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.142551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.799272 (E_RNA)
where:
Base-Base interactions energy: -105.342
where: short stacking energy: -38.710
Base-Backbone interact. energy: 0.349
local terms energy: -70.806583
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -8.586
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -133.284973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.284973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.676681 (E_RNA)
where:
Base-Base interactions energy: -87.421
where: short stacking energy: -30.938
Base-Backbone interact. energy: -0.525
local terms energy: -50.147431
where:
bonds (distance) C4'-P energy: -10.733
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -12.019
flat angles P-C4'-P energy: -0.360
tors. eta vs tors. theta energy: -8.942
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -130.429370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.429370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.461338 (E_RNA)
where:
Base-Base interactions energy: -82.403
where: short stacking energy: -35.548
Base-Backbone interact. energy: 0.012
local terms energy: -53.042485
where:
bonds (distance) C4'-P energy: -17.934
bonds (distance) P-C4' energy: -12.546
flat angles C4'-P-C4' energy: -8.764
flat angles P-C4'-P energy: -9.461
tors. eta vs tors. theta energy: -4.338
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -241.003133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.003133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.433195 (E_RNA)
where:
Base-Base interactions energy: -153.022
where: short stacking energy: -64.383
Base-Backbone interact. energy: -0.232
local terms energy: -88.178576
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -18.055
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -17.398
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -223.705952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.705952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.787349 (E_RNA)
where:
Base-Base interactions energy: -146.900
where: short stacking energy: -59.815
Base-Backbone interact. energy: -0.593
local terms energy: -76.294608
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -15.336
flat angles C4'-P-C4' energy: -17.940
flat angles P-C4'-P energy: -11.260
tors. eta vs tors. theta energy: -14.254
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: 1
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -224.122595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.122595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.445163 (E_RNA)
where:
Base-Base interactions energy: -145.766
where: short stacking energy: -55.974
Base-Backbone interact. energy: -0.053
local terms energy: -78.626880
where:
bonds (distance) C4'-P energy: -17.468
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -16.587
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -14.718
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -210.173963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.173963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.925271 (E_RNA)
where:
Base-Base interactions energy: -141.072
where: short stacking energy: -53.609
Base-Backbone interact. energy: -0.439
local terms energy: -71.227568
where:
bonds (distance) C4'-P energy: -17.498
bonds (distance) P-C4' energy: -18.537
flat angles C4'-P-C4' energy: -11.884
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -202.712062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.712062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.092968 (E_RNA)
where:
Base-Base interactions energy: -135.686
where: short stacking energy: -56.867
Base-Backbone interact. energy: 0.623
local terms energy: -68.029945
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -15.450
flat angles C4'-P-C4' energy: -17.555
flat angles P-C4'-P energy: -7.815
tors. eta vs tors. theta energy: -18.273
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -188.404465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.404465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.504255 (E_RNA)
where:
Base-Base interactions energy: -125.018
where: short stacking energy: -52.588
Base-Backbone interact. energy: 0.919
local terms energy: -68.404855
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -12.547
flat angles C4'-P-C4' energy: -16.363
flat angles P-C4'-P energy: -6.767
tors. eta vs tors. theta energy: -13.951
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -146.742925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.742925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.387797 (E_RNA)
where:
Base-Base interactions energy: -88.087
where: short stacking energy: -30.384
Base-Backbone interact. energy: -0.637
local terms energy: -63.594888
where:
bonds (distance) C4'-P energy: -13.069
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -15.359
flat angles P-C4'-P energy: -7.864
tors. eta vs tors. theta energy: -9.347
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -118.321450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.321450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.324410 (E_RNA)
where:
Base-Base interactions energy: -70.039
where: short stacking energy: -20.974
Base-Backbone interact. energy: -0.855
local terms energy: -52.124540
where:
bonds (distance) C4'-P energy: -10.323
bonds (distance) P-C4' energy: -14.993
flat angles C4'-P-C4' energy: -13.280
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -2.648
Dist. restrs. and SS energy: 4.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -235.368716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.368716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.545019 (E_RNA)
where:
Base-Base interactions energy: -154.910
where: short stacking energy: -69.431
Base-Backbone interact. energy: -0.167
local terms energy: -80.468890
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -14.058
flat angles C4'-P-C4' energy: -18.112
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -20.867
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: 5
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -218.255197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.255197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.549690 (E_RNA)
where:
Base-Base interactions energy: -134.784
where: short stacking energy: -49.646
Base-Backbone interact. energy: -0.343
local terms energy: -83.422759
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -19.610
flat angles P-C4'-P energy: -10.671
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -200.145565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.145565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.505240 (E_RNA)
where:
Base-Base interactions energy: -135.243
where: short stacking energy: -58.028
Base-Backbone interact. energy: -0.479
local terms energy: -64.783388
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -10.040
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -211.020667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.020667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.572330 (E_RNA)
where:
Base-Base interactions energy: -138.631
where: short stacking energy: -57.416
Base-Backbone interact. energy: -0.368
local terms energy: -72.572841
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -11.806
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -16.439
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -210.503323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.721193 (E_RNA)
where:
Base-Base interactions energy: -143.031
where: short stacking energy: -61.794
Base-Backbone interact. energy: -0.280
local terms energy: -67.409387
where:
bonds (distance) C4'-P energy: -16.711
bonds (distance) P-C4' energy: -15.274
flat angles C4'-P-C4' energy: -12.136
flat angles P-C4'-P energy: -8.511
tors. eta vs tors. theta energy: -14.777
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -186.801252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.801252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.269640 (E_RNA)
where:
Base-Base interactions energy: -117.133
where: short stacking energy: -51.664
Base-Backbone interact. energy: -0.360
local terms energy: -71.777142
where:
bonds (distance) C4'-P energy: -18.409
bonds (distance) P-C4' energy: -20.016
flat angles C4'-P-C4' energy: -16.538
flat angles P-C4'-P energy: -3.878
tors. eta vs tors. theta energy: -12.937
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -141.813042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.307249 (E_RNA)
where:
Base-Base interactions energy: -89.855
where: short stacking energy: -38.833
Base-Backbone interact. energy: -0.420
local terms energy: -54.195574
where:
bonds (distance) C4'-P energy: -11.424
bonds (distance) P-C4' energy: -10.816
flat angles C4'-P-C4' energy: -16.921
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -6.701
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -152.270728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.215354 (E_RNA)
where:
Base-Base interactions energy: -116.204
where: short stacking energy: -43.096
Base-Backbone interact. energy: 2.560
local terms energy: -40.193882
where:
bonds (distance) C4'-P energy: -13.090
bonds (distance) P-C4' energy: -8.862
flat angles C4'-P-C4' energy: -6.817
flat angles P-C4'-P energy: -2.814
tors. eta vs tors. theta energy: -8.611
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -239.639392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.935916 (E_RNA)
where:
Base-Base interactions energy: -155.410
where: short stacking energy: -70.494
Base-Backbone interact. energy: -0.238
local terms energy: -84.287943
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -17.426
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -21.697
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: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -222.577084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.577084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.739813 (E_RNA)
where:
Base-Base interactions energy: -145.096
where: short stacking energy: -61.476
Base-Backbone interact. energy: -0.186
local terms energy: -77.535095
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -8.648
tors. eta vs tors. theta energy: -15.044
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -206.287021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.287021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.813127 (E_RNA)
where:
Base-Base interactions energy: -138.107
where: short stacking energy: -51.204
Base-Backbone interact. energy: -0.335
local terms energy: -68.370907
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -17.590
flat angles P-C4'-P energy: -5.426
tors. eta vs tors. theta energy: -9.782
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -217.777683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.777683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.825591 (E_RNA)
where:
Base-Base interactions energy: -145.764
where: short stacking energy: -58.590
Base-Backbone interact. energy: -0.802
local terms energy: -71.260308
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -15.936
flat angles C4'-P-C4' energy: -17.469
flat angles P-C4'-P energy: -8.803
tors. eta vs tors. theta energy: -12.480
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -194.205177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.205177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.793248 (E_RNA)
where:
Base-Base interactions energy: -132.388
where: short stacking energy: -49.141
Base-Backbone interact. energy: -0.994
local terms energy: -62.410835
where:
bonds (distance) C4'-P energy: -12.304
bonds (distance) P-C4' energy: -13.388
flat angles C4'-P-C4' energy: -16.628
flat angles P-C4'-P energy: -7.587
tors. eta vs tors. theta energy: -12.504
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -168.097690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.097690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.373153 (E_RNA)
where:
Base-Base interactions energy: -107.078
where: short stacking energy: -42.668
Base-Backbone interact. energy: -0.576
local terms energy: -65.718997
where:
bonds (distance) C4'-P energy: -16.778
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -15.439
flat angles P-C4'-P energy: -10.895
tors. eta vs tors. theta energy: -5.973
Dist. restrs. and SS energy: 5.275 (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: 3
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -147.806338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.806338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.109410 (E_RNA)
where:
Base-Base interactions energy: -92.886
where: short stacking energy: -38.072
Base-Backbone interact. energy: -1.500
local terms energy: -55.723559
where:
bonds (distance) C4'-P energy: -18.549
bonds (distance) P-C4' energy: -15.610
flat angles C4'-P-C4' energy: -11.381
flat angles P-C4'-P energy: -5.336
tors. eta vs tors. theta energy: -4.846
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -179.570447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.570447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.384412 (E_RNA)
where:
Base-Base interactions energy: -115.829
where: short stacking energy: -43.079
Base-Backbone interact. energy: -0.134
local terms energy: -64.591812
where:
bonds (distance) C4'-P energy: -12.178
bonds (distance) P-C4' energy: -15.015
flat angles C4'-P-C4' energy: -15.350
flat angles P-C4'-P energy: -9.022
tors. eta vs tors. theta energy: -13.027
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -228.654761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.654761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.860170 (E_RNA)
where:
Base-Base interactions energy: -153.863
where: short stacking energy: -63.888
Base-Backbone interact. energy: -0.175
local terms energy: -75.869496
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -11.324
flat angles P-C4'-P energy: -11.102
tors. eta vs tors. theta energy: -16.714
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -214.763359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.015184 (E_RNA)
where:
Base-Base interactions energy: -140.035
where: short stacking energy: -55.196
Base-Backbone interact. energy: -0.135
local terms energy: -74.844840
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -19.191
flat angles C4'-P-C4' energy: -17.961
flat angles P-C4'-P energy: -8.181
tors. eta vs tors. theta energy: -11.655
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -209.732781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.091800 (E_RNA)
where:
Base-Base interactions energy: -137.357
where: short stacking energy: -54.637
Base-Backbone interact. energy: -0.623
local terms energy: -72.111852
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -13.271
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -196.235259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.235259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.299490 (E_RNA)
where:
Base-Base interactions energy: -137.648
where: short stacking energy: -48.996
Base-Backbone interact. energy: 0.351
local terms energy: -59.003139
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -11.607
flat angles C4'-P-C4' energy: -14.697
flat angles P-C4'-P energy: -7.339
tors. eta vs tors. theta energy: -9.074
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: 206
Temperature: 1.157143
Total energy: -184.892589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.892589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.416192 (E_RNA)
where:
Base-Base interactions energy: -120.131
where: short stacking energy: -42.294
Base-Backbone interact. energy: 1.408
local terms energy: -70.693243
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -13.984
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -9.689
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -184.963031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.963031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.638970 (E_RNA)
where:
Base-Base interactions energy: -123.321
where: short stacking energy: -40.992
Base-Backbone interact. energy: -0.237
local terms energy: -62.080083
where:
bonds (distance) C4'-P energy: -11.744
bonds (distance) P-C4' energy: -16.819
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -5.826
tors. eta vs tors. theta energy: -10.649
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -182.163351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.163351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.271292 (E_RNA)
where:
Base-Base interactions energy: -125.466
where: short stacking energy: -49.147
Base-Backbone interact. energy: -0.543
local terms energy: -58.261754
where:
bonds (distance) C4'-P energy: -12.417
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -12.071
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -6.105
Dist. restrs. and SS energy: 2.108 (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: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -144.981025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.981025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.685502 (E_RNA)
where:
Base-Base interactions energy: -97.530
where: short stacking energy: -32.932
Base-Backbone interact. energy: -0.531
local terms energy: -48.624607
where:
bonds (distance) C4'-P energy: -14.968
bonds (distance) P-C4' energy: -7.341
flat angles C4'-P-C4' energy: -13.920
flat angles P-C4'-P energy: -5.243
tors. eta vs tors. theta energy: -7.152
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -235.085867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.085867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.155474 (E_RNA)
where:
Base-Base interactions energy: -155.054
where: short stacking energy: -65.274
Base-Backbone interact. energy: -0.064
local terms energy: -81.097088
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -16.472
flat angles C4'-P-C4' energy: -15.159
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -19.210
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -231.284515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.284515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.773685 (E_RNA)
where:
Base-Base interactions energy: -147.244
where: short stacking energy: -57.562
Base-Backbone interact. energy: -0.679
local terms energy: -83.851300
where:
bonds (distance) C4'-P energy: -20.432
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -17.011
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -199.560990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.560990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.701809 (E_RNA)
where:
Base-Base interactions energy: -138.695
where: short stacking energy: -57.549
Base-Backbone interact. energy: -0.331
local terms energy: -61.404101
where:
bonds (distance) C4'-P energy: -13.131
bonds (distance) P-C4' energy: -17.189
flat angles C4'-P-C4' energy: -9.925
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -11.432
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -194.878155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.878155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.157839 (E_RNA)
where:
Base-Base interactions energy: -133.061
where: short stacking energy: -46.389
Base-Backbone interact. energy: 0.347
local terms energy: -63.967500
where:
bonds (distance) C4'-P energy: -11.590
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -11.243
tors. eta vs tors. theta energy: -10.377
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -187.492082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.492082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.931551 (E_RNA)
where:
Base-Base interactions energy: -123.162
where: short stacking energy: -53.120
Base-Backbone interact. energy: -0.727
local terms energy: -66.042558
where:
bonds (distance) C4'-P energy: -8.725
bonds (distance) P-C4' energy: -14.380
flat angles C4'-P-C4' energy: -18.739
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -16.154
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -199.330494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.330494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.666257 (E_RNA)
where:
Base-Base interactions energy: -126.273
where: short stacking energy: -50.758
Base-Backbone interact. energy: -0.367
local terms energy: -73.953013
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -11.309
flat angles C4'-P-C4' energy: -14.399
flat angles P-C4'-P energy: -8.206
tors. eta vs tors. theta energy: -19.756
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -185.744576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.744576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.930895 (E_RNA)
where:
Base-Base interactions energy: -128.315
where: short stacking energy: -51.930
Base-Backbone interact. energy: -0.081
local terms energy: -58.401119
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -15.971
flat angles C4'-P-C4' energy: -8.937
flat angles P-C4'-P energy: -6.496
tors. eta vs tors. theta energy: -13.523
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -137.564042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.564042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.294676 (E_RNA)
where:
Base-Base interactions energy: -95.020
where: short stacking energy: -25.199
Base-Backbone interact. energy: 1.129
local terms energy: -45.403371
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -12.345
flat angles C4'-P-C4' energy: -14.747
flat angles P-C4'-P energy: -0.925
tors. eta vs tors. theta energy: -4.456
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -235.964797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.964797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.232538 (E_RNA)
where:
Base-Base interactions energy: -154.877
where: short stacking energy: -68.954
Base-Backbone interact. energy: -0.155
local terms energy: -82.088896
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -15.056
flat angles C4'-P-C4' energy: -17.100
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -18.728
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -230.851300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.851300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.947183 (E_RNA)
where:
Base-Base interactions energy: -145.849
where: short stacking energy: -56.845
Base-Backbone interact. energy: -0.449
local terms energy: -84.648261
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -20.472
flat angles C4'-P-C4' energy: -16.419
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -12.741
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -203.269684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.269684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.823782 (E_RNA)
where:
Base-Base interactions energy: -127.721
where: short stacking energy: -48.659
Base-Backbone interact. energy: -0.364
local terms energy: -75.747840
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -17.159
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -12.374
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -194.385679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.984814 (E_RNA)
where:
Base-Base interactions energy: -129.827
where: short stacking energy: -45.841
Base-Backbone interact. energy: -0.290
local terms energy: -64.989316
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -13.485
flat angles P-C4'-P energy: -10.777
tors. eta vs tors. theta energy: -10.153
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -184.408804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.408804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.245085 (E_RNA)
where:
Base-Base interactions energy: -121.250
where: short stacking energy: -45.754
Base-Backbone interact. energy: -0.313
local terms energy: -64.054160
where:
bonds (distance) C4'-P energy: -18.711
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -9.479
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -7.423
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -160.836295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.836295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.300945 (E_RNA)
where:
Base-Base interactions energy: -107.020
where: short stacking energy: -36.986
Base-Backbone interact. energy: -0.895
local terms energy: -54.386564
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -16.524
flat angles C4'-P-C4' energy: -9.037
flat angles P-C4'-P energy: -2.548
tors. eta vs tors. theta energy: -12.606
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -198.797158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.797158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.983904 (E_RNA)
where:
Base-Base interactions energy: -141.399
where: short stacking energy: -61.725
Base-Backbone interact. energy: -0.121
local terms energy: -57.976925
where:
bonds (distance) C4'-P energy: -10.299
bonds (distance) P-C4' energy: -12.928
flat angles C4'-P-C4' energy: -9.517
flat angles P-C4'-P energy: -8.605
tors. eta vs tors. theta energy: -16.628
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -151.057457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.566872 (E_RNA)
where:
Base-Base interactions energy: -105.464
where: short stacking energy: -39.650
Base-Backbone interact. energy: 0.134
local terms energy: -52.236485
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -14.423
flat angles P-C4'-P energy: -6.083
tors. eta vs tors. theta energy: -0.969
Dist. restrs. and SS energy: 6.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -243.892044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.892044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.993622 (E_RNA)
where:
Base-Base interactions energy: -160.159
where: short stacking energy: -71.011
Base-Backbone interact. energy: -0.199
local terms energy: -83.806023
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -17.731
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -18.632
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -231.155333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.155333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.330957 (E_RNA)
where:
Base-Base interactions energy: -150.603
where: short stacking energy: -64.885
Base-Backbone interact. energy: -0.452
local terms energy: -80.276052
where:
bonds (distance) C4'-P energy: -11.768
bonds (distance) P-C4' energy: -21.265
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -16.596
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: 209
Temperature: 1.028571
Total energy: -201.915083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.915083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.299592 (E_RNA)
where:
Base-Base interactions energy: -141.360
where: short stacking energy: -54.618
Base-Backbone interact. energy: -0.441
local terms energy: -60.498320
where:
bonds (distance) C4'-P energy: -12.924
bonds (distance) P-C4' energy: -15.578
flat angles C4'-P-C4' energy: -12.751
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -8.366
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -190.998022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.998022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.398339 (E_RNA)
where:
Base-Base interactions energy: -127.914
where: short stacking energy: -46.108
Base-Backbone interact. energy: 0.641
local terms energy: -64.247839
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -14.404
flat angles P-C4'-P energy: -13.473
tors. eta vs tors. theta energy: -8.105
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -185.433856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.433856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.719046 (E_RNA)
where:
Base-Base interactions energy: -118.710
where: short stacking energy: -45.587
Base-Backbone interact. energy: -0.669
local terms energy: -67.340240
where:
bonds (distance) C4'-P energy: -12.460
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -12.703
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -9.330
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -181.193306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.735244 (E_RNA)
where:
Base-Base interactions energy: -119.948
where: short stacking energy: -50.236
Base-Backbone interact. energy: 0.323
local terms energy: -65.110892
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -14.709
flat angles C4'-P-C4' energy: -10.591
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -11.962
Dist. restrs. and SS energy: 3.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -169.816169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.816169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.042760 (E_RNA)
where:
Base-Base interactions energy: -109.468
where: short stacking energy: -34.866
Base-Backbone interact. energy: -0.522
local terms energy: -61.052719
where:
bonds (distance) C4'-P energy: -11.173
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -14.677
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -7.635
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -141.354353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.354353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.588394 (E_RNA)
where:
Base-Base interactions energy: -97.055
where: short stacking energy: -33.276
Base-Backbone interact. energy: -0.828
local terms energy: -48.775020
where:
bonds (distance) C4'-P energy: -12.892
bonds (distance) P-C4' energy: -12.108
flat angles C4'-P-C4' energy: -7.964
flat angles P-C4'-P energy: -8.532
tors. eta vs tors. theta energy: -7.279
Dist. restrs. and SS energy: 4.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -222.663403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.663403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.684905 (E_RNA)
where:
Base-Base interactions energy: -148.085
where: short stacking energy: -60.293
Base-Backbone interact. energy: -0.590
local terms energy: -74.009101
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -11.883
flat angles P-C4'-P energy: -10.313
tors. eta vs tors. theta energy: -15.139
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -225.657082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.657082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.858664 (E_RNA)
where:
Base-Base interactions energy: -149.156
where: short stacking energy: -57.999
Base-Backbone interact. energy: -0.281
local terms energy: -77.422823
where:
bonds (distance) C4'-P energy: -14.007
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -16.856
flat angles P-C4'-P energy: -10.292
tors. eta vs tors. theta energy: -17.480
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -199.030408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.030408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.030408 (E_RNA)
where:
Base-Base interactions energy: -130.385
where: short stacking energy: -48.106
Base-Backbone interact. energy: 0.435
local terms energy: -69.525991
where:
bonds (distance) C4'-P energy: -13.350
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -18.929
flat angles P-C4'-P energy: -12.198
tors. eta vs tors. theta energy: -8.004
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -192.561637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.795179 (E_RNA)
where:
Base-Base interactions energy: -133.330
where: short stacking energy: -50.023
Base-Backbone interact. energy: -0.453
local terms energy: -60.012566
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -4.961
flat angles C4'-P-C4' energy: -15.044
flat angles P-C4'-P energy: -11.402
tors. eta vs tors. theta energy: -11.207
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -188.510702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.510702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.597296 (E_RNA)
where:
Base-Base interactions energy: -126.693
where: short stacking energy: -46.390
Base-Backbone interact. energy: -0.445
local terms energy: -61.458783
where:
bonds (distance) C4'-P energy: -13.901
bonds (distance) P-C4' energy: -18.248
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -3.559
tors. eta vs tors. theta energy: -10.735
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -183.699691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.699691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.695139 (E_RNA)
where:
Base-Base interactions energy: -114.308
where: short stacking energy: -43.610
Base-Backbone interact. energy: -0.543
local terms energy: -69.844063
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -15.124
flat angles C4'-P-C4' energy: -13.926
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -13.996
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -148.900721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.900721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.975649 (E_RNA)
where:
Base-Base interactions energy: -92.999
where: short stacking energy: -35.844
Base-Backbone interact. energy: 0.823
local terms energy: -59.799974
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -11.656
flat angles C4'-P-C4' energy: -12.613
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -7.674
Dist. restrs. and SS energy: 3.075 (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: 3
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -144.596909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.596909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.144424 (E_RNA)
where:
Base-Base interactions energy: -94.585
where: short stacking energy: -31.975
Base-Backbone interact. energy: -0.339
local terms energy: -52.602528
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -5.950
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -230.088895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.088895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.359516 (E_RNA)
where:
Base-Base interactions energy: -145.850
where: short stacking energy: -58.474
Base-Backbone interact. energy: -0.504
local terms energy: -84.004896
where:
bonds (distance) C4'-P energy: -15.860
bonds (distance) P-C4' energy: -13.948
flat angles C4'-P-C4' energy: -19.993
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -18.282
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -217.448736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.448736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.688006 (E_RNA)
where:
Base-Base interactions energy: -142.168
where: short stacking energy: -61.877
Base-Backbone interact. energy: -0.465
local terms energy: -77.335415
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -15.572
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -18.226
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -204.133039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.133039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.433682 (E_RNA)
where:
Base-Base interactions energy: -136.059
where: short stacking energy: -56.665
Base-Backbone interact. energy: -0.578
local terms energy: -67.796842
where:
bonds (distance) C4'-P energy: -17.042
bonds (distance) P-C4' energy: -11.925
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -9.950
tors. eta vs tors. theta energy: -10.669
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -194.738293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.158022 (E_RNA)
where:
Base-Base interactions energy: -135.494
where: short stacking energy: -49.249
Base-Backbone interact. energy: -0.458
local terms energy: -59.605017
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -13.742
flat angles C4'-P-C4' energy: -10.654
flat angles P-C4'-P energy: -13.487
tors. eta vs tors. theta energy: -7.407
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -190.994967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.182674 (E_RNA)
where:
Base-Base interactions energy: -134.105
where: short stacking energy: -55.333
Base-Backbone interact. energy: 0.627
local terms energy: -57.705385
where:
bonds (distance) C4'-P energy: -12.100
bonds (distance) P-C4' energy: -12.469
flat angles C4'-P-C4' energy: -16.760
flat angles P-C4'-P energy: -3.990
tors. eta vs tors. theta energy: -12.386
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: 6
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -191.650641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.650641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.218709 (E_RNA)
where:
Base-Base interactions energy: -120.264
where: short stacking energy: -47.610
Base-Backbone interact. energy: -0.420
local terms energy: -71.535044
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -14.184
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -11.907
tors. eta vs tors. theta energy: -15.277
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: 2
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -132.234947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.234947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.953507 (E_RNA)
where:
Base-Base interactions energy: -90.797
where: short stacking energy: -29.798
Base-Backbone interact. energy: 0.732
local terms energy: -45.888077
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -13.377
flat angles C4'-P-C4' energy: -6.473
flat angles P-C4'-P energy: -7.482
tors. eta vs tors. theta energy: -4.755
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -157.702417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.702417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.914726 (E_RNA)
where:
Base-Base interactions energy: -101.013
where: short stacking energy: -37.255
Base-Backbone interact. energy: -0.437
local terms energy: -56.503128
where:
bonds (distance) C4'-P energy: -14.913
bonds (distance) P-C4' energy: -8.531
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -7.086
tors. eta vs tors. theta energy: -9.428
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -230.672349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.672349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.002655 (E_RNA)
where:
Base-Base interactions energy: -149.464
where: short stacking energy: -64.894
Base-Backbone interact. energy: -0.594
local terms energy: -80.944900
where:
bonds (distance) C4'-P energy: -17.866
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -17.187
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -15.997
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -223.858402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.858402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.388023 (E_RNA)
where:
Base-Base interactions energy: -150.107
where: short stacking energy: -66.307
Base-Backbone interact. energy: -0.388
local terms energy: -74.991991
where:
bonds (distance) C4'-P energy: -16.032
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -15.431
flat angles P-C4'-P energy: -8.475
tors. eta vs tors. theta energy: -16.478
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -214.083897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.083897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.331131 (E_RNA)
where:
Base-Base interactions energy: -139.229
where: short stacking energy: -54.041
Base-Backbone interact. energy: 1.190
local terms energy: -76.292392
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -15.655
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -12.107
tors. eta vs tors. theta energy: -11.475
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -199.373850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.373850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.563056 (E_RNA)
where:
Base-Base interactions energy: -135.335
where: short stacking energy: -53.509
Base-Backbone interact. energy: -0.915
local terms energy: -63.313166
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -9.410
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -9.805
tors. eta vs tors. theta energy: -9.848
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: 212
Temperature: 1.157143
Total energy: -179.141624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.141624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.198457 (E_RNA)
where:
Base-Base interactions energy: -110.802
where: short stacking energy: -41.348
Base-Backbone interact. energy: -0.270
local terms energy: -71.067810
where:
bonds (distance) C4'-P energy: -8.121
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -16.610
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -13.630
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -177.544863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.544863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.876185 (E_RNA)
where:
Base-Base interactions energy: -121.959
where: short stacking energy: -44.494
Base-Backbone interact. energy: 0.473
local terms energy: -56.390152
where:
bonds (distance) C4'-P energy: -12.037
bonds (distance) P-C4' energy: -14.986
flat angles C4'-P-C4' energy: -12.801
flat angles P-C4'-P energy: -9.049
tors. eta vs tors. theta energy: -7.517
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -178.499143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.499143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.063984 (E_RNA)
where:
Base-Base interactions energy: -113.950
where: short stacking energy: -31.044
Base-Backbone interact. energy: -0.370
local terms energy: -64.937958
where:
bonds (distance) C4'-P energy: -12.589
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -11.595
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -93.036499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.036499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.396852 (E_RNA)
where:
Base-Base interactions energy: -60.472
where: short stacking energy: -12.251
Base-Backbone interact. energy: -0.158
local terms energy: -38.766624
where:
bonds (distance) C4'-P energy: -12.372
bonds (distance) P-C4' energy: -13.484
flat angles C4'-P-C4' energy: -1.718
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -0.142
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. 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: -223.616268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.616268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.616268 (E_RNA)
where:
Base-Base interactions energy: -149.257
where: short stacking energy: -63.919
Base-Backbone interact. energy: -0.287
local terms energy: -74.073028
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -12.692
flat angles P-C4'-P energy: -14.962
tors. eta vs tors. theta energy: -13.790
Dist. restrs. and SS energy: -0.000 (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: 213
Temperature: 0.964286
Total energy: -224.992479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.992479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.150365 (E_RNA)
where:
Base-Base interactions energy: -146.777
where: short stacking energy: -59.350
Base-Backbone interact. energy: -0.314
local terms energy: -78.140044
where:
bonds (distance) C4'-P energy: -17.722
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -16.175
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -15.306
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -213.317071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.317071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.769988 (E_RNA)
where:
Base-Base interactions energy: -142.389
where: short stacking energy: -59.962
Base-Backbone interact. energy: -0.568
local terms energy: -70.813065
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -13.796
flat angles P-C4'-P energy: -9.048
tors. eta vs tors. theta energy: -12.412
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -189.342722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.987755 (E_RNA)
where:
Base-Base interactions energy: -122.763
where: short stacking energy: -47.453
Base-Backbone interact. energy: -0.701
local terms energy: -69.523608
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -13.701
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -10.593
Dist. restrs. and SS energy: 3.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -166.328560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.328560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.119359 (E_RNA)
where:
Base-Base interactions energy: -108.532
where: short stacking energy: -30.263
Base-Backbone interact. energy: -0.355
local terms energy: -58.231856
where:
bonds (distance) C4'-P energy: -15.067
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -10.369
flat angles P-C4'-P energy: -7.227
tors. eta vs tors. theta energy: -7.401
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -197.431941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.431941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.580098 (E_RNA)
where:
Base-Base interactions energy: -134.971
where: short stacking energy: -48.793
Base-Backbone interact. energy: -0.168
local terms energy: -62.441689
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -10.893
flat angles C4'-P-C4' energy: -13.195
flat angles P-C4'-P energy: -13.757
tors. eta vs tors. theta energy: -12.320
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -169.882128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.882128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.005347 (E_RNA)
where:
Base-Base interactions energy: -114.518
where: short stacking energy: -37.166
Base-Backbone interact. energy: 1.147
local terms energy: -56.634985
where:
bonds (distance) C4'-P energy: -13.271
bonds (distance) P-C4' energy: -13.992
flat angles C4'-P-C4' energy: -12.598
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -6.843
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -102.591948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.591948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.944073 (E_RNA)
where:
Base-Base interactions energy: -62.187
where: short stacking energy: -28.165
Base-Backbone interact. energy: 3.260
local terms energy: -55.017327
where:
bonds (distance) C4'-P energy: -12.206
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -16.139
flat angles P-C4'-P energy: -7.008
tors. eta vs tors. theta energy: -1.348
Dist. restrs. and SS energy: 11.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -227.920706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.920706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.229148 (E_RNA)
where:
Base-Base interactions energy: -151.482
where: short stacking energy: -67.071
Base-Backbone interact. energy: -0.210
local terms energy: -76.537417
where:
bonds (distance) C4'-P energy: -10.359
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -19.723
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -14.173
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: 8
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -214.569130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.569130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.779535 (E_RNA)
where:
Base-Base interactions energy: -148.375
where: short stacking energy: -58.048
Base-Backbone interact. energy: -0.105
local terms energy: -66.576312
where:
bonds (distance) C4'-P energy: -11.198
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -15.037
flat angles P-C4'-P energy: -7.742
tors. eta vs tors. theta energy: -12.602
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -205.543458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.543458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.695953 (E_RNA)
where:
Base-Base interactions energy: -138.706
where: short stacking energy: -50.640
Base-Backbone interact. energy: -0.745
local terms energy: -66.245766
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -14.773
flat angles C4'-P-C4' energy: -15.206
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -13.434
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -196.286930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.286930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.877062 (E_RNA)
where:
Base-Base interactions energy: -129.780
where: short stacking energy: -48.250
Base-Backbone interact. energy: -0.157
local terms energy: -67.380489
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -8.469
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -186.973388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.973388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.296225 (E_RNA)
where:
Base-Base interactions energy: -122.110
where: short stacking energy: -48.024
Base-Backbone interact. energy: -0.327
local terms energy: -66.495284
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -9.953
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -8.901
tors. eta vs tors. theta energy: -16.592
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -173.955530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.955530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.470509 (E_RNA)
where:
Base-Base interactions energy: -117.151
where: short stacking energy: -32.745
Base-Backbone interact. energy: -0.153
local terms energy: -57.166146
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -9.725
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -7.772
tors. eta vs tors. theta energy: -9.229
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 214
Temperature: 1.285714
Total energy: -176.307967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.307967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.276424 (E_RNA)
where:
Base-Base interactions energy: -114.232
where: short stacking energy: -37.861
Base-Backbone interact. energy: -0.164
local terms energy: -62.880475
where:
bonds (distance) C4'-P energy: -18.491
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -13.804
flat angles P-C4'-P energy: -4.939
tors. eta vs tors. theta energy: -10.995
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -134.398328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.398328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.133831 (E_RNA)
where:
Base-Base interactions energy: -79.535
where: short stacking energy: -30.644
Base-Backbone interact. energy: -0.107
local terms energy: -61.491637
where:
bonds (distance) C4'-P energy: -15.291
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -12.515
flat angles P-C4'-P energy: -6.222
tors. eta vs tors. theta energy: -10.856
Dist. restrs. and SS energy: 6.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -220.296433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.296433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.296592 (E_RNA)
where:
Base-Base interactions energy: -147.413
where: short stacking energy: -61.110
Base-Backbone interact. energy: -0.249
local terms energy: -72.634273
where:
bonds (distance) C4'-P energy: -11.644
bonds (distance) P-C4' energy: -17.033
flat angles C4'-P-C4' energy: -17.813
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -14.142
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -220.920415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.920415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.431780 (E_RNA)
where:
Base-Base interactions energy: -146.315
where: short stacking energy: -61.312
Base-Backbone interact. energy: -0.192
local terms energy: -74.924352
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -14.972
flat angles C4'-P-C4' energy: -14.853
flat angles P-C4'-P energy: -6.251
tors. eta vs tors. theta energy: -19.451
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: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -207.444737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.554094 (E_RNA)
where:
Base-Base interactions energy: -131.563
where: short stacking energy: -53.121
Base-Backbone interact. energy: 0.642
local terms energy: -77.633507
where:
bonds (distance) C4'-P energy: -13.742
bonds (distance) P-C4' energy: -19.124
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -12.728
tors. eta vs tors. theta energy: -14.516
Dist. restrs. and SS energy: 1.109 (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: 215
Temperature: 1.092857
Total energy: -207.816697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.816697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.927758 (E_RNA)
where:
Base-Base interactions energy: -135.700
where: short stacking energy: -58.717
Base-Backbone interact. energy: -0.328
local terms energy: -74.238259
where:
bonds (distance) C4'-P energy: -13.562
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -16.021
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -14.943
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -188.703996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.703996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.965081 (E_RNA)
where:
Base-Base interactions energy: -127.235
where: short stacking energy: -46.136
Base-Backbone interact. energy: -0.461
local terms energy: -61.269276
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -15.804
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -7.818
tors. eta vs tors. theta energy: -8.604
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -177.564725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.564725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.843331 (E_RNA)
where:
Base-Base interactions energy: -120.982
where: short stacking energy: -47.481
Base-Backbone interact. energy: -0.109
local terms energy: -58.752375
where:
bonds (distance) C4'-P energy: -14.338
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -15.045
flat angles P-C4'-P energy: -5.402
tors. eta vs tors. theta energy: -8.225
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -176.665386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.665386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.475409 (E_RNA)
where:
Base-Base interactions energy: -113.186
where: short stacking energy: -38.807
Base-Backbone interact. energy: -0.225
local terms energy: -64.064809
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -13.226
flat angles C4'-P-C4' energy: -11.775
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -9.945
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -126.954426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.954426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.888319 (E_RNA)
where:
Base-Base interactions energy: -77.697
where: short stacking energy: -24.995
Base-Backbone interact. energy: -0.110
local terms energy: -54.081182
where:
bonds (distance) C4'-P energy: -11.549
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -15.544
flat angles P-C4'-P energy: -5.161
tors. eta vs tors. theta energy: -8.100
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -227.680266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.680266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.805234 (E_RNA)
where:
Base-Base interactions energy: -152.151
where: short stacking energy: -63.748
Base-Backbone interact. energy: -0.142
local terms energy: -75.512474
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -19.399
flat angles C4'-P-C4' energy: -15.890
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -14.708
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: 1
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -208.607950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.607950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.158279 (E_RNA)
where:
Base-Base interactions energy: -137.721
where: short stacking energy: -57.407
Base-Backbone interact. energy: -0.477
local terms energy: -70.960298
where:
bonds (distance) C4'-P energy: -13.624
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -15.187
flat angles P-C4'-P energy: -10.177
tors. eta vs tors. theta energy: -14.215
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -210.032776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.032776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.055937 (E_RNA)
where:
Base-Base interactions energy: -145.585
where: short stacking energy: -69.410
Base-Backbone interact. energy: 2.291
local terms energy: -67.761721
where:
bonds (distance) C4'-P energy: -12.869
bonds (distance) P-C4' energy: -13.450
flat angles C4'-P-C4' energy: -13.133
flat angles P-C4'-P energy: -11.951
tors. eta vs tors. theta energy: -16.359
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -196.801932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.801932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.487920 (E_RNA)
where:
Base-Base interactions energy: -130.802
where: short stacking energy: -49.123
Base-Backbone interact. energy: -0.432
local terms energy: -66.254160
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -15.341
flat angles C4'-P-C4' energy: -12.362
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -11.337
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -185.099815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.099815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.372859 (E_RNA)
where:
Base-Base interactions energy: -127.235
where: short stacking energy: -47.610
Base-Backbone interact. energy: 1.042
local terms energy: -59.179995
where:
bonds (distance) C4'-P energy: -7.859
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -9.408
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -8.902
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: 216
Temperature: 1.221429
Total energy: -188.671691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.671691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.809362 (E_RNA)
where:
Base-Base interactions energy: -127.956
where: short stacking energy: -46.235
Base-Backbone interact. energy: 0.386
local terms energy: -61.240183
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -15.942
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -7.523
tors. eta vs tors. theta energy: -12.050
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: 6
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -158.717797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.126123 (E_RNA)
where:
Base-Base interactions energy: -104.956
where: short stacking energy: -35.251
Base-Backbone interact. energy: -0.386
local terms energy: -57.559016
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -11.562
flat angles P-C4'-P energy: -6.978
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -140.758159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.758159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.604709 (E_RNA)
where:
Base-Base interactions energy: -88.978
where: short stacking energy: -34.770
Base-Backbone interact. energy: -0.087
local terms energy: -63.605515
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -17.260
flat angles C4'-P-C4' energy: -14.602
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -4.617
Dist. restrs. and SS energy: 11.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -220.744106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.744106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.326653 (E_RNA)
where:
Base-Base interactions energy: -147.197
where: short stacking energy: -56.874
Base-Backbone interact. energy: 6.384
local terms energy: -80.513303
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -18.573
flat angles C4'-P-C4' energy: -17.569
flat angles P-C4'-P energy: -13.046
tors. eta vs tors. theta energy: -16.021
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: 2, replica: 1
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -210.421811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.421811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.574579 (E_RNA)
where:
Base-Base interactions energy: -135.336
where: short stacking energy: -48.933
Base-Backbone interact. energy: -0.454
local terms energy: -74.784535
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -8.468
tors. eta vs tors. theta energy: -12.878
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: 217
Temperature: 1.028571
Total energy: -216.553344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.553344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.299742 (E_RNA)
where:
Base-Base interactions energy: -146.430
where: short stacking energy: -66.301
Base-Backbone interact. energy: 0.654
local terms energy: -72.523298
where:
bonds (distance) C4'-P energy: -13.411
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -16.764
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -14.831
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -190.272562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.515918 (E_RNA)
where:
Base-Base interactions energy: -133.446
where: short stacking energy: -53.625
Base-Backbone interact. energy: -0.667
local terms energy: -56.759392
where:
bonds (distance) C4'-P energy: -12.026
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -15.710
flat angles P-C4'-P energy: -4.906
tors. eta vs tors. theta energy: -8.408
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -205.906208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.906208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.925792 (E_RNA)
where:
Base-Base interactions energy: -136.213
where: short stacking energy: -50.514
Base-Backbone interact. energy: -0.262
local terms energy: -69.451002
where:
bonds (distance) C4'-P energy: -13.632
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -12.654
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: 6, replica: 7
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -194.660514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.660514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.941585 (E_RNA)
where:
Base-Base interactions energy: -130.716
where: short stacking energy: -53.301
Base-Backbone interact. energy: -0.154
local terms energy: -66.280773
where:
bonds (distance) C4'-P energy: -13.108
bonds (distance) P-C4' energy: -18.198
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -4.862
tors. eta vs tors. theta energy: -15.557
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -151.354093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.354093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.735686 (E_RNA)
where:
Base-Base interactions energy: -104.668
where: short stacking energy: -42.378
Base-Backbone interact. energy: 0.761
local terms energy: -56.252175
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -16.204
flat angles C4'-P-C4' energy: -13.782
flat angles P-C4'-P energy: -7.493
tors. eta vs tors. theta energy: -4.923
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.423 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -137.451322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.451322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.719106 (E_RNA)
where:
Base-Base interactions energy: -99.278
where: short stacking energy: -37.676
Base-Backbone interact. energy: 0.301
local terms energy: -43.742017
where:
bonds (distance) C4'-P energy: -8.402
bonds (distance) P-C4' energy: -9.199
flat angles C4'-P-C4' energy: -11.662
flat angles P-C4'-P energy: -6.739
tors. eta vs tors. theta energy: -7.740
Dist. restrs. and SS energy: 5.268 (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: 8
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -215.720900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.720900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.673971 (E_RNA)
where:
Base-Base interactions energy: -141.544
where: short stacking energy: -59.139
Base-Backbone interact. energy: -0.319
local terms energy: -74.811172
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -12.360
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -212.186518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.624381 (E_RNA)
where:
Base-Base interactions energy: -141.472
where: short stacking energy: -57.383
Base-Backbone interact. energy: -0.275
local terms energy: -70.877738
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -12.542
flat angles C4'-P-C4' energy: -18.696
flat angles P-C4'-P energy: -5.977
tors. eta vs tors. theta energy: -15.884
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -201.468709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.468709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.640649 (E_RNA)
where:
Base-Base interactions energy: -131.785
where: short stacking energy: -50.204
Base-Backbone interact. energy: -0.818
local terms energy: -69.037714
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -15.174
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -13.780
tors. eta vs tors. theta energy: -9.156
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: 3
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -200.764289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.764289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.941278 (E_RNA)
where:
Base-Base interactions energy: -130.683
where: short stacking energy: -49.954
Base-Backbone interact. energy: -0.194
local terms energy: -71.063768
where:
bonds (distance) C4'-P energy: -18.368
bonds (distance) P-C4' energy: -17.397
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -7.701
tors. eta vs tors. theta energy: -14.359
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: 5, replica: 7
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -200.756403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.756403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.320878 (E_RNA)
where:
Base-Base interactions energy: -131.922
where: short stacking energy: -54.455
Base-Backbone interact. energy: -0.018
local terms energy: -70.438808
where:
bonds (distance) C4'-P energy: -12.212
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -16.484
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -13.304
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -189.543824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.543824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.144820 (E_RNA)
where:
Base-Base interactions energy: -132.340
where: short stacking energy: -52.438
Base-Backbone interact. energy: -0.364
local terms energy: -57.441089
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -12.317
flat angles C4'-P-C4' energy: -6.963
flat angles P-C4'-P energy: -3.466
tors. eta vs tors. theta energy: -16.175
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: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -152.400995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.400995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.219280 (E_RNA)
where:
Base-Base interactions energy: -97.760
where: short stacking energy: -40.153
Base-Backbone interact. energy: -0.230
local terms energy: -59.385761
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -13.664
flat angles C4'-P-C4' energy: -8.309
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -14.388
Dist. restrs. and SS energy: 3.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -166.842853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.842853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.051158 (E_RNA)
where:
Base-Base interactions energy: -113.963
where: short stacking energy: -40.052
Base-Backbone interact. energy: -0.202
local terms energy: -53.886144
where:
bonds (distance) C4'-P energy: -6.520
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -11.276
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -10.002
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -227.204971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.204971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.332210 (E_RNA)
where:
Base-Base interactions energy: -145.412
where: short stacking energy: -61.272
Base-Backbone interact. energy: -0.192
local terms energy: -81.727997
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -17.212
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -13.072
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: 1
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -210.740216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.169354 (E_RNA)
where:
Base-Base interactions energy: -139.182
where: short stacking energy: -56.343
Base-Backbone interact. energy: -0.519
local terms energy: -71.467825
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -15.874
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -11.401
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -207.371923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.371923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.903196 (E_RNA)
where:
Base-Base interactions energy: -138.259
where: short stacking energy: -56.522
Base-Backbone interact. energy: 1.004
local terms energy: -71.308844
where:
bonds (distance) C4'-P energy: -11.821
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -17.253
flat angles P-C4'-P energy: -9.706
tors. eta vs tors. theta energy: -14.105
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -192.469760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.469760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.777343 (E_RNA)
where:
Base-Base interactions energy: -130.087
where: short stacking energy: -51.756
Base-Backbone interact. energy: -0.154
local terms energy: -67.764757
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -9.882
flat angles P-C4'-P energy: -7.916
tors. eta vs tors. theta energy: -15.995
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -193.898960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.222282 (E_RNA)
where:
Base-Base interactions energy: -126.756
where: short stacking energy: -46.334
Base-Backbone interact. energy: -0.265
local terms energy: -67.201122
where:
bonds (distance) C4'-P energy: -15.904
bonds (distance) P-C4' energy: -17.226
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -8.388
tors. eta vs tors. theta energy: -10.814
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: 219
Temperature: 1.221429
Total energy: -177.851896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.885975 (E_RNA)
where:
Base-Base interactions energy: -124.728
where: short stacking energy: -44.438
Base-Backbone interact. energy: -0.694
local terms energy: -53.463390
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -13.287
flat angles P-C4'-P energy: -7.031
tors. eta vs tors. theta energy: -9.646
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -154.316071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.076653 (E_RNA)
where:
Base-Base interactions energy: -92.859
where: short stacking energy: -42.735
Base-Backbone interact. energy: -0.262
local terms energy: -67.955162
where:
bonds (distance) C4'-P energy: -12.604
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -15.752
flat angles P-C4'-P energy: -9.858
tors. eta vs tors. theta energy: -12.521
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -156.130621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.130621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.946716 (E_RNA)
where:
Base-Base interactions energy: -108.552
where: short stacking energy: -39.022
Base-Backbone interact. energy: 0.301
local terms energy: -51.774810
where:
bonds (distance) C4'-P energy: -7.859
bonds (distance) P-C4' energy: -14.752
flat angles C4'-P-C4' energy: -15.379
flat angles P-C4'-P energy: -6.982
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -222.848453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.848453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.906121 (E_RNA)
where:
Base-Base interactions energy: -143.613
where: short stacking energy: -57.561
Base-Backbone interact. energy: -0.301
local terms energy: -78.991982
where:
bonds (distance) C4'-P energy: -17.999
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -16.531
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -13.395
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -221.256178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.256178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.689816 (E_RNA)
where:
Base-Base interactions energy: -138.602
where: short stacking energy: -58.686
Base-Backbone interact. energy: -0.164
local terms energy: -82.924245
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -20.931
flat angles P-C4'-P energy: -12.405
tors. eta vs tors. theta energy: -14.116
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -201.532151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.532151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.867956 (E_RNA)
where:
Base-Base interactions energy: -131.765
where: short stacking energy: -51.924
Base-Backbone interact. energy: -0.039
local terms energy: -71.289146
where:
bonds (distance) C4'-P energy: -17.225
bonds (distance) P-C4' energy: -13.088
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -11.731
tors. eta vs tors. theta energy: -11.664
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -189.956983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.956983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.159045 (E_RNA)
where:
Base-Base interactions energy: -132.345
where: short stacking energy: -51.795
Base-Backbone interact. energy: -0.396
local terms energy: -58.689832
where:
bonds (distance) C4'-P energy: -11.209
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -6.020
tors. eta vs tors. theta energy: -10.680
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -201.787765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.787765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.044219 (E_RNA)
where:
Base-Base interactions energy: -136.391
where: short stacking energy: -52.724
Base-Backbone interact. energy: -0.383
local terms energy: -65.270041
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -16.195
flat angles C4'-P-C4' energy: -13.932
flat angles P-C4'-P energy: -7.676
tors. eta vs tors. theta energy: -10.226
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -185.829425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.829425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.544915 (E_RNA)
where:
Base-Base interactions energy: -124.405
where: short stacking energy: -51.983
Base-Backbone interact. energy: -0.510
local terms energy: -62.630155
where:
bonds (distance) C4'-P energy: -16.304
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -15.688
flat angles P-C4'-P energy: -9.023
tors. eta vs tors. theta energy: -11.801
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -175.801548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.101763 (E_RNA)
where:
Base-Base interactions energy: -119.152
where: short stacking energy: -41.432
Base-Backbone interact. energy: -0.423
local terms energy: -56.525868
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -12.714
flat angles C4'-P-C4' energy: -12.367
flat angles P-C4'-P energy: -8.319
tors. eta vs tors. theta energy: -9.622
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -169.438267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.438267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.863460 (E_RNA)
where:
Base-Base interactions energy: -117.228
where: short stacking energy: -42.957
Base-Backbone interact. energy: -0.050
local terms energy: -57.767878
where:
bonds (distance) C4'-P energy: -8.841
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -10.826
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -10.527
Dist. restrs. and SS energy: 5.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -218.223057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.223057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.334860 (E_RNA)
where:
Base-Base interactions energy: -145.500
where: short stacking energy: -63.480
Base-Backbone interact. energy: -0.237
local terms energy: -72.598297
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -15.969
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -210.960707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.960707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.054178 (E_RNA)
where:
Base-Base interactions energy: -139.142
where: short stacking energy: -52.617
Base-Backbone interact. energy: -0.097
local terms energy: -72.784628
where:
bonds (distance) C4'-P energy: -18.412
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -14.450
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -211.214472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.214472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.985561 (E_RNA)
where:
Base-Base interactions energy: -135.880
where: short stacking energy: -52.030
Base-Backbone interact. energy: -0.103
local terms energy: -76.001869
where:
bonds (distance) C4'-P energy: -17.255
bonds (distance) P-C4' energy: -17.894
flat angles C4'-P-C4' energy: -16.446
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -12.622
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -197.783521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.783521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.236918 (E_RNA)
where:
Base-Base interactions energy: -127.162
where: short stacking energy: -49.418
Base-Backbone interact. energy: 0.374
local terms energy: -71.884205
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -17.380
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -11.742
tors. eta vs tors. theta energy: -10.219
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -188.513895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.513895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.751563 (E_RNA)
where:
Base-Base interactions energy: -120.276
where: short stacking energy: -48.788
Base-Backbone interact. energy: -0.341
local terms energy: -68.134824
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -14.682
flat angles C4'-P-C4' energy: -12.037
flat angles P-C4'-P energy: -10.974
tors. eta vs tors. theta energy: -10.974
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -185.314542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.314542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.851321 (E_RNA)
where:
Base-Base interactions energy: -120.433
where: short stacking energy: -45.686
Base-Backbone interact. energy: -0.364
local terms energy: -65.054434
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -15.504
flat angles P-C4'-P energy: -9.011
tors. eta vs tors. theta energy: -11.439
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -192.308831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.308831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.438613 (E_RNA)
where:
Base-Base interactions energy: -128.791
where: short stacking energy: -51.081
Base-Backbone interact. energy: -0.355
local terms energy: -64.292864
where:
bonds (distance) C4'-P energy: -12.539
bonds (distance) P-C4' energy: -12.058
flat angles C4'-P-C4' energy: -16.735
flat angles P-C4'-P energy: -9.327
tors. eta vs tors. theta energy: -13.635
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -156.169380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.169380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.920135 (E_RNA)
where:
Base-Base interactions energy: -110.704
where: short stacking energy: -37.581
Base-Backbone interact. energy: -0.033
local terms energy: -51.232815
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -6.298
flat angles P-C4'-P energy: -6.069
tors. eta vs tors. theta energy: -10.401
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -224.662012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.662012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.932545 (E_RNA)
where:
Base-Base interactions energy: -142.069
where: short stacking energy: -61.956
Base-Backbone interact. energy: -0.374
local terms energy: -82.489247
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -19.317
flat angles P-C4'-P energy: -11.419
tors. eta vs tors. theta energy: -15.650
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -211.842963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.842963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.502774 (E_RNA)
where:
Base-Base interactions energy: -140.739
where: short stacking energy: -58.521
Base-Backbone interact. energy: -0.103
local terms energy: -73.660812
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -17.599
flat angles C4'-P-C4' energy: -14.657
flat angles P-C4'-P energy: -12.906
tors. eta vs tors. theta energy: -14.251
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -218.084499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.303232 (E_RNA)
where:
Base-Base interactions energy: -143.658
where: short stacking energy: -57.231
Base-Backbone interact. energy: -0.189
local terms energy: -74.456218
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -15.011
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -7.818
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -194.655788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.180069 (E_RNA)
where:
Base-Base interactions energy: -128.667
where: short stacking energy: -47.257
Base-Backbone interact. energy: -0.490
local terms energy: -66.023334
where:
bonds (distance) C4'-P energy: -12.460
bonds (distance) P-C4' energy: -16.532
flat angles C4'-P-C4' energy: -15.338
flat angles P-C4'-P energy: -11.580
tors. eta vs tors. theta energy: -10.114
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -178.730491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.730491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.083099 (E_RNA)
where:
Base-Base interactions energy: -128.808
where: short stacking energy: -50.355
Base-Backbone interact. energy: -0.284
local terms energy: -55.096947
where:
bonds (distance) C4'-P energy: -12.757
bonds (distance) P-C4' energy: -15.676
flat angles C4'-P-C4' energy: -10.347
flat angles P-C4'-P energy: -6.661
tors. eta vs tors. theta energy: -9.656
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.106 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -190.399509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.399509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.456600 (E_RNA)
where:
Base-Base interactions energy: -121.678
where: short stacking energy: -41.434
Base-Backbone interact. energy: -0.295
local terms energy: -68.483724
where:
bonds (distance) C4'-P energy: -11.177
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -15.811
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -8.825
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: 222
Temperature: 1.285714
Total energy: -185.037495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.037495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.345477 (E_RNA)
where:
Base-Base interactions energy: -130.908
where: short stacking energy: -50.335
Base-Backbone interact. energy: -0.408
local terms energy: -54.219592
where:
bonds (distance) C4'-P energy: -8.365
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -11.397
flat angles P-C4'-P energy: -6.686
tors. eta vs tors. theta energy: -7.776
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -136.628906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.628906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.699063 (E_RNA)
where:
Base-Base interactions energy: -85.810
where: short stacking energy: -34.207
Base-Backbone interact. energy: -0.080
local terms energy: -56.808761
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -13.864
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -6.257
tors. eta vs tors. theta energy: -6.532
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -221.509804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.509804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.600843 (E_RNA)
where:
Base-Base interactions energy: -147.679
where: short stacking energy: -65.192
Base-Backbone interact. energy: -0.167
local terms energy: -73.755067
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -17.016
flat angles C4'-P-C4' energy: -19.377
flat angles P-C4'-P energy: -7.559
tors. eta vs tors. theta energy: -14.443
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: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -199.568161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.568161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.741675 (E_RNA)
where:
Base-Base interactions energy: -138.070
where: short stacking energy: -54.159
Base-Backbone interact. energy: -0.117
local terms energy: -61.554568
where:
bonds (distance) C4'-P energy: -11.997
bonds (distance) P-C4' energy: -13.659
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -7.293
tors. eta vs tors. theta energy: -10.882
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -212.604317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.604317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.115014 (E_RNA)
where:
Base-Base interactions energy: -137.908
where: short stacking energy: -58.096
Base-Backbone interact. energy: -0.024
local terms energy: -75.556825
where:
bonds (distance) C4'-P energy: -15.688
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -14.554
flat angles P-C4'-P energy: -10.188
tors. eta vs tors. theta energy: -16.960
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -194.736514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.436619 (E_RNA)
where:
Base-Base interactions energy: -127.787
where: short stacking energy: -47.210
Base-Backbone interact. energy: 0.393
local terms energy: -68.042370
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -15.873
flat angles P-C4'-P energy: -9.707
tors. eta vs tors. theta energy: -7.057
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -193.443878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.443878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.164565 (E_RNA)
where:
Base-Base interactions energy: -125.785
where: short stacking energy: -46.944
Base-Backbone interact. energy: -0.414
local terms energy: -67.965273
where:
bonds (distance) C4'-P energy: -13.845
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -15.416
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -11.252
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -199.822523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.822523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.844415 (E_RNA)
where:
Base-Base interactions energy: -133.284
where: short stacking energy: -48.883
Base-Backbone interact. energy: -0.196
local terms energy: -66.364377
where:
bonds (distance) C4'-P energy: -12.443
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -6.914
tors. eta vs tors. theta energy: -12.582
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: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -188.618660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.618660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.228326 (E_RNA)
where:
Base-Base interactions energy: -126.540
where: short stacking energy: -40.011
Base-Backbone interact. energy: 1.049
local terms energy: -64.344771
where:
bonds (distance) C4'-P energy: -16.407
bonds (distance) P-C4' energy: -16.558
flat angles C4'-P-C4' energy: -10.623
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: -9.811
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -137.366188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.366188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.568808 (E_RNA)
where:
Base-Base interactions energy: -97.377
where: short stacking energy: -41.435
Base-Backbone interact. energy: -0.202
local terms energy: -50.990322
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -9.975
flat angles P-C4'-P energy: -6.771
tors. eta vs tors. theta energy: -1.230
Dist. restrs. and SS energy: 11.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -214.601778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.152522 (E_RNA)
where:
Base-Base interactions energy: -132.516
where: short stacking energy: -46.231
Base-Backbone interact. energy: -0.200
local terms energy: -83.168142
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -15.887
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -223.570073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.570073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.109078 (E_RNA)
where:
Base-Base interactions energy: -146.473
where: short stacking energy: -66.267
Base-Backbone interact. energy: -0.420
local terms energy: -77.216239
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -19.281
flat angles P-C4'-P energy: -13.486
tors. eta vs tors. theta energy: -13.643
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -208.458652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.458652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.236785 (E_RNA)
where:
Base-Base interactions energy: -134.838
where: short stacking energy: -47.791
Base-Backbone interact. energy: -0.132
local terms energy: -74.266610
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -13.908
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -11.152
tors. eta vs tors. theta energy: -13.748
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -196.875441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.875441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.159473 (E_RNA)
where:
Base-Base interactions energy: -130.665
where: short stacking energy: -52.070
Base-Backbone interact. energy: -0.279
local terms energy: -66.214853
where:
bonds (distance) C4'-P energy: -12.108
bonds (distance) P-C4' energy: -16.957
flat angles C4'-P-C4' energy: -11.980
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -10.861
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -193.196549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.196549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.617544 (E_RNA)
where:
Base-Base interactions energy: -134.923
where: short stacking energy: -53.278
Base-Backbone interact. energy: -0.386
local terms energy: -58.308714
where:
bonds (distance) C4'-P energy: -2.951
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -11.332
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -11.713
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -195.050014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.050014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.529622 (E_RNA)
where:
Base-Base interactions energy: -129.714
where: short stacking energy: -50.142
Base-Backbone interact. energy: 1.067
local terms energy: -67.054150
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -16.550
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -6.411
tors. eta vs tors. theta energy: -11.899
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -195.235934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.592007 (E_RNA)
where:
Base-Base interactions energy: -130.164
where: short stacking energy: -55.883
Base-Backbone interact. energy: -0.219
local terms energy: -65.573259
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -14.177
flat angles C4'-P-C4' energy: -12.857
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -13.939
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -130.858257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.858257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.717234 (E_RNA)
where:
Base-Base interactions energy: -84.151
where: short stacking energy: -16.807
Base-Backbone interact. energy: 0.242
local terms energy: -49.807719
where:
bonds (distance) C4'-P energy: -12.062
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -10.018
flat angles P-C4'-P energy: -5.648
tors. eta vs tors. theta energy: -5.940
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -214.954930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.954930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.054578 (E_RNA)
where:
Base-Base interactions energy: -140.135
where: short stacking energy: -58.873
Base-Backbone interact. energy: -0.087
local terms energy: -75.724905
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -12.096
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -17.424
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -217.443760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.443760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.554907 (E_RNA)
where:
Base-Base interactions energy: -140.074
where: short stacking energy: -58.534
Base-Backbone interact. energy: -0.388
local terms energy: -78.093279
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -16.692
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -201.672204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.672204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.847675 (E_RNA)
where:
Base-Base interactions energy: -125.560
where: short stacking energy: -48.746
Base-Backbone interact. energy: -0.205
local terms energy: -76.081893
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -16.218
flat angles P-C4'-P energy: -9.813
tors. eta vs tors. theta energy: -14.195
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: 5
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -192.973554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.973554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.064004 (E_RNA)
where:
Base-Base interactions energy: -125.291
where: short stacking energy: -47.517
Base-Backbone interact. energy: -0.293
local terms energy: -67.479878
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -14.845
flat angles C4'-P-C4' energy: -14.487
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -9.681
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: 4
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -188.892528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.892528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.108788 (E_RNA)
where:
Base-Base interactions energy: -115.449
where: short stacking energy: -36.105
Base-Backbone interact. energy: -0.235
local terms energy: -75.119546
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -16.397
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: -12.549
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -185.972386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.972386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.185291 (E_RNA)
where:
Base-Base interactions energy: -128.781
where: short stacking energy: -43.268
Base-Backbone interact. energy: -0.191
local terms energy: -57.433368
where:
bonds (distance) C4'-P energy: -16.052
bonds (distance) P-C4' energy: -7.918
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -11.345
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -192.177758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.177758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.323077 (E_RNA)
where:
Base-Base interactions energy: -129.036
where: short stacking energy: -43.329
Base-Backbone interact. energy: 0.537
local terms energy: -64.846002
where:
bonds (distance) C4'-P energy: -19.080
bonds (distance) P-C4' energy: -15.836
flat angles C4'-P-C4' energy: -9.059
flat angles P-C4'-P energy: -8.037
tors. eta vs tors. theta energy: -12.834
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -125.280949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.450214 (E_RNA)
where:
Base-Base interactions energy: -85.473
where: short stacking energy: -33.430
Base-Backbone interact. energy: -0.109
local terms energy: -42.868069
where:
bonds (distance) C4'-P energy: -6.348
bonds (distance) P-C4' energy: -16.171
flat angles C4'-P-C4' energy: -7.013
flat angles P-C4'-P energy: -5.579
tors. eta vs tors. theta energy: -7.756
Dist. restrs. and SS energy: 3.169 (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: 226
Temperature: 0.900000
Total energy: -218.616250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.616250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.770039 (E_RNA)
where:
Base-Base interactions energy: -141.000
where: short stacking energy: -52.203
Base-Backbone interact. energy: -0.098
local terms energy: -78.169908
where:
bonds (distance) C4'-P energy: -16.159
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -19.447
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -14.019
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -212.292120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.292120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.977252 (E_RNA)
where:
Base-Base interactions energy: -146.636
where: short stacking energy: -53.754
Base-Backbone interact. energy: -0.413
local terms energy: -65.928164
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -10.350
flat angles C4'-P-C4' energy: -14.132
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -14.215
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -210.876633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.876633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.409977 (E_RNA)
where:
Base-Base interactions energy: -141.595
where: short stacking energy: -53.808
Base-Backbone interact. energy: 0.449
local terms energy: -70.362321
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -15.863
flat angles C4'-P-C4' energy: -17.778
flat angles P-C4'-P energy: -7.828
tors. eta vs tors. theta energy: -11.529
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -209.506607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.609806 (E_RNA)
where:
Base-Base interactions energy: -130.723
where: short stacking energy: -52.599
Base-Backbone interact. energy: -0.458
local terms energy: -78.429745
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -12.906
flat angles C4'-P-C4' energy: -19.572
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -16.897
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -188.611685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.611685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.503224 (E_RNA)
where:
Base-Base interactions energy: -130.151
where: short stacking energy: -52.061
Base-Backbone interact. energy: -0.228
local terms energy: -60.906488
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -11.601
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -11.999
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -183.507763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.507763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.268003 (E_RNA)
where:
Base-Base interactions energy: -122.769
where: short stacking energy: -46.485
Base-Backbone interact. energy: -0.661
local terms energy: -60.837957
where:
bonds (distance) C4'-P energy: -13.231
bonds (distance) P-C4' energy: -14.575
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -6.887
tors. eta vs tors. theta energy: -10.743
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -155.466574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.466574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.662187 (E_RNA)
where:
Base-Base interactions energy: -109.469
where: short stacking energy: -48.898
Base-Backbone interact. energy: -0.004
local terms energy: -50.189514
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -11.367
flat angles C4'-P-C4' energy: -8.781
flat angles P-C4'-P energy: -3.148
tors. eta vs tors. theta energy: -11.441
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -179.399785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.399785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.294228 (E_RNA)
where:
Base-Base interactions energy: -115.358
where: short stacking energy: -46.051
Base-Backbone interact. energy: -0.367
local terms energy: -64.569809
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -13.501
flat angles C4'-P-C4' energy: -12.938
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -11.957
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -220.573328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.573328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.657322 (E_RNA)
where:
Base-Base interactions energy: -153.214
where: short stacking energy: -63.324
Base-Backbone interact. energy: -0.148
local terms energy: -67.390714
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -14.987
flat angles C4'-P-C4' energy: -18.964
flat angles P-C4'-P energy: -5.193
tors. eta vs tors. theta energy: -13.826
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -231.008213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.008213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.076118 (E_RNA)
where:
Base-Base interactions energy: -147.590
where: short stacking energy: -59.221
Base-Backbone interact. energy: 0.584
local terms energy: -84.069465
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -19.944
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -15.734
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -208.491101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.491101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.713947 (E_RNA)
where:
Base-Base interactions energy: -136.898
where: short stacking energy: -50.088
Base-Backbone interact. energy: -0.323
local terms energy: -71.492642
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -15.671
flat angles C4'-P-C4' energy: -15.365
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -13.020
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -192.171788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.171788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.670667 (E_RNA)
where:
Base-Base interactions energy: -124.598
where: short stacking energy: -47.646
Base-Backbone interact. energy: 0.012
local terms energy: -69.103247
where:
bonds (distance) C4'-P energy: -13.774
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -13.310
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -12.369
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -203.671926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.671926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.694499 (E_RNA)
where:
Base-Base interactions energy: -137.669
where: short stacking energy: -51.583
Base-Backbone interact. energy: -0.704
local terms energy: -65.320735
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -14.736
flat angles P-C4'-P energy: -1.530
tors. eta vs tors. theta energy: -15.157
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -194.448406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.448406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.195870 (E_RNA)
where:
Base-Base interactions energy: -128.525
where: short stacking energy: -50.779
Base-Backbone interact. energy: -0.110
local terms energy: -66.560602
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -13.507
flat angles C4'-P-C4' energy: -19.144
flat angles P-C4'-P energy: -4.205
tors. eta vs tors. theta energy: -14.236
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -155.237198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.237198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.227162 (E_RNA)
where:
Base-Base interactions energy: -101.390
where: short stacking energy: -35.186
Base-Backbone interact. energy: -0.702
local terms energy: -55.134580
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -11.775
flat angles P-C4'-P energy: 2.021
tors. eta vs tors. theta energy: -10.480
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. 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: -155.484938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.484938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.794982 (E_RNA)
where:
Base-Base interactions energy: -101.720
where: short stacking energy: -37.206
Base-Backbone interact. energy: 0.640
local terms energy: -55.978729
where:
bonds (distance) C4'-P energy: -13.102
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -12.124
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -8.734
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -224.047217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.136260 (E_RNA)
where:
Base-Base interactions energy: -146.332
where: short stacking energy: -61.926
Base-Backbone interact. energy: 0.704
local terms energy: -78.507864
where:
bonds (distance) C4'-P energy: -13.806
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -17.346
flat angles P-C4'-P energy: -10.575
tors. eta vs tors. theta energy: -18.322
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: 8
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -225.913515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.913515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.429599 (E_RNA)
where:
Base-Base interactions energy: -143.823
where: short stacking energy: -62.778
Base-Backbone interact. energy: -0.191
local terms energy: -82.415692
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -17.321
flat angles C4'-P-C4' energy: -15.994
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -18.946
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -206.558359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.558359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.752970 (E_RNA)
where:
Base-Base interactions energy: -133.253
where: short stacking energy: -57.154
Base-Backbone interact. energy: -0.268
local terms energy: -73.543536
where:
bonds (distance) C4'-P energy: -16.703
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -16.792
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -12.781
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -194.235665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.235665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.432798 (E_RNA)
where:
Base-Base interactions energy: -132.348
where: short stacking energy: -48.022
Base-Backbone interact. energy: -0.146
local terms energy: -61.939088
where:
bonds (distance) C4'-P energy: -12.481
bonds (distance) P-C4' energy: -10.202
flat angles C4'-P-C4' energy: -12.881
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -12.848
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: 228
Temperature: 1.157143
Total energy: -203.749211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.068166 (E_RNA)
where:
Base-Base interactions energy: -135.274
where: short stacking energy: -52.448
Base-Backbone interact. energy: -0.328
local terms energy: -68.466543
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -14.930
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -12.793
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -182.077661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.077661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.978376 (E_RNA)
where:
Base-Base interactions energy: -123.995
where: short stacking energy: -59.286
Base-Backbone interact. energy: -0.165
local terms energy: -59.818897
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -14.799
flat angles C4'-P-C4' energy: -10.496
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -14.223
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. 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: -174.958551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.958551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.254745 (E_RNA)
where:
Base-Base interactions energy: -125.866
where: short stacking energy: -47.997
Base-Backbone interact. energy: 0.045
local terms energy: -49.433974
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -9.819
flat angles C4'-P-C4' energy: -7.091
flat angles P-C4'-P energy: -5.615
tors. eta vs tors. theta energy: -12.421
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -162.298312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.298312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.284422 (E_RNA)
where:
Base-Base interactions energy: -104.168
where: short stacking energy: -39.735
Base-Backbone interact. energy: -0.160
local terms energy: -60.953913
where:
bonds (distance) C4'-P energy: -10.750
bonds (distance) P-C4' energy: -13.039
flat angles C4'-P-C4' energy: -17.942
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -9.689
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -218.085076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.085076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.179224 (E_RNA)
where:
Base-Base interactions energy: -147.586
where: short stacking energy: -62.976
Base-Backbone interact. energy: -0.088
local terms energy: -70.505557
where:
bonds (distance) C4'-P energy: -15.244
bonds (distance) P-C4' energy: -15.621
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -13.824
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -204.495538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.047347 (E_RNA)
where:
Base-Base interactions energy: -133.170
where: short stacking energy: -54.305
Base-Backbone interact. energy: -0.340
local terms energy: -71.622733
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -14.549
flat angles P-C4'-P energy: -11.142
tors. eta vs tors. theta energy: -10.559
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -218.646518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.646518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.676354 (E_RNA)
where:
Base-Base interactions energy: -143.203
where: short stacking energy: -57.255
Base-Backbone interact. energy: -0.319
local terms energy: -75.657500
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -14.783
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -14.740
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -206.739066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.864568 (E_RNA)
where:
Base-Base interactions energy: -136.273
where: short stacking energy: -48.643
Base-Backbone interact. energy: -0.231
local terms energy: -71.005881
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -12.855
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -12.140
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -190.013268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.581632 (E_RNA)
where:
Base-Base interactions energy: -128.957
where: short stacking energy: -44.701
Base-Backbone interact. energy: -0.468
local terms energy: -61.472988
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -13.309
flat angles C4'-P-C4' energy: -11.590
flat angles P-C4'-P energy: -12.734
tors. eta vs tors. theta energy: -12.122
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -174.661275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.661275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.761726 (E_RNA)
where:
Base-Base interactions energy: -133.183
where: short stacking energy: -54.817
Base-Backbone interact. energy: -0.518
local terms energy: -51.060081
where:
bonds (distance) C4'-P energy: -6.688
bonds (distance) P-C4' energy: -15.795
flat angles C4'-P-C4' energy: -11.073
flat angles P-C4'-P energy: -8.974
tors. eta vs tors. theta energy: -8.531
Dist. restrs. and SS energy: 10.100 (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: 3
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -178.113668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.038068 (E_RNA)
where:
Base-Base interactions energy: -113.297
where: short stacking energy: -39.291
Base-Backbone interact. energy: 0.102
local terms energy: -65.842863
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -11.714
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -11.820
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -174.192665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.213308 (E_RNA)
where:
Base-Base interactions energy: -121.974
where: short stacking energy: -42.578
Base-Backbone interact. energy: -0.601
local terms energy: -52.637651
where:
bonds (distance) C4'-P energy: -9.068
bonds (distance) P-C4' energy: -9.895
flat angles C4'-P-C4' energy: -13.199
flat angles P-C4'-P energy: -10.838
tors. eta vs tors. theta energy: -9.638
Dist. restrs. and SS energy: 1.021 (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: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -213.466028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.466028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.091421 (E_RNA)
where:
Base-Base interactions energy: -141.016
where: short stacking energy: -55.778
Base-Backbone interact. energy: -0.290
local terms energy: -72.785296
where:
bonds (distance) C4'-P energy: -15.346
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -7.654
tors. eta vs tors. theta energy: -11.369
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -207.897662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.897662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.064329 (E_RNA)
where:
Base-Base interactions energy: -136.945
where: short stacking energy: -53.619
Base-Backbone interact. energy: -0.116
local terms energy: -71.086817
where:
bonds (distance) C4'-P energy: -16.463
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -19.339
flat angles P-C4'-P energy: -10.071
tors. eta vs tors. theta energy: -11.540
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -211.302589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.302589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.946769 (E_RNA)
where:
Base-Base interactions energy: -140.347
where: short stacking energy: -57.375
Base-Backbone interact. energy: -0.156
local terms energy: -73.481224
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -17.361
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -14.776
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -222.322393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.322393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.324333 (E_RNA)
where:
Base-Base interactions energy: -141.838
where: short stacking energy: -56.569
Base-Backbone interact. energy: -0.407
local terms energy: -80.510756
where:
bonds (distance) C4'-P energy: -16.087
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -11.455
tors. eta vs tors. theta energy: -18.410
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -176.740522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.740522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.538432 (E_RNA)
where:
Base-Base interactions energy: -128.603
where: short stacking energy: -49.165
Base-Backbone interact. energy: -0.592
local terms energy: -53.342755
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -7.451
flat angles C4'-P-C4' energy: -12.353
flat angles P-C4'-P energy: -8.614
tors. eta vs tors. theta energy: -9.278
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -189.759465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.900709 (E_RNA)
where:
Base-Base interactions energy: -128.180
where: short stacking energy: -53.060
Base-Backbone interact. energy: -0.202
local terms energy: -62.605836
where:
bonds (distance) C4'-P energy: -11.012
bonds (distance) P-C4' energy: -12.702
flat angles C4'-P-C4' energy: -17.241
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -11.029
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -187.378232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.378232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.826193 (E_RNA)
where:
Base-Base interactions energy: -119.022
where: short stacking energy: -43.590
Base-Backbone interact. energy: -0.599
local terms energy: -68.242514
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -12.093
flat angles P-C4'-P energy: -9.666
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -168.125629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.125629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.894612 (E_RNA)
where:
Base-Base interactions energy: -113.363
where: short stacking energy: -48.309
Base-Backbone interact. energy: -0.059
local terms energy: -63.157123
where:
bonds (distance) C4'-P energy: -13.577
bonds (distance) P-C4' energy: -12.839
flat angles C4'-P-C4' energy: -13.251
flat angles P-C4'-P energy: -9.009
tors. eta vs tors. theta energy: -14.481
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.684 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -220.064483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.064483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.321952 (E_RNA)
where:
Base-Base interactions energy: -148.880
where: short stacking energy: -62.041
Base-Backbone interact. energy: -0.134
local terms energy: -71.308147
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -15.951
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: 2, replica: 5
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -224.013900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.013900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.216078 (E_RNA)
where:
Base-Base interactions energy: -146.090
where: short stacking energy: -60.802
Base-Backbone interact. energy: -0.245
local terms energy: -78.153473
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -18.824
flat angles P-C4'-P energy: -9.571
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -199.305088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.888668 (E_RNA)
where:
Base-Base interactions energy: -128.648
where: short stacking energy: -50.330
Base-Backbone interact. energy: -0.100
local terms energy: -72.906307
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -13.997
flat angles P-C4'-P energy: -9.113
tors. eta vs tors. theta energy: -11.389
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -204.250222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.250222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.580354 (E_RNA)
where:
Base-Base interactions energy: -136.158
where: short stacking energy: -53.638
Base-Backbone interact. energy: -0.142
local terms energy: -68.959321
where:
bonds (distance) C4'-P energy: -16.344
bonds (distance) P-C4' energy: -13.853
flat angles C4'-P-C4' energy: -14.132
flat angles P-C4'-P energy: -9.186
tors. eta vs tors. theta energy: -15.443
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -172.304463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.304463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.518499 (E_RNA)
where:
Base-Base interactions energy: -113.851
where: short stacking energy: -39.836
Base-Backbone interact. energy: -0.167
local terms energy: -63.500347
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: -8.586
Dist. restrs. and SS energy: 5.214 (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: 231
Temperature: 1.221429
Total energy: -182.025864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.394992 (E_RNA)
where:
Base-Base interactions energy: -126.303
where: short stacking energy: -48.934
Base-Backbone interact. energy: 0.027
local terms energy: -56.148171
where:
bonds (distance) C4'-P energy: -11.923
bonds (distance) P-C4' energy: -12.469
flat angles C4'-P-C4' energy: -11.937
flat angles P-C4'-P energy: -10.917
tors. eta vs tors. theta energy: -8.902
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -176.497090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.497090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.758919 (E_RNA)
where:
Base-Base interactions energy: -121.065
where: short stacking energy: -46.244
Base-Backbone interact. energy: 0.400
local terms energy: -56.093732
where:
bonds (distance) C4'-P energy: -14.969
bonds (distance) P-C4' energy: -7.572
flat angles C4'-P-C4' energy: -9.779
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -8.777
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -170.922797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.922797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.357726 (E_RNA)
where:
Base-Base interactions energy: -116.310
where: short stacking energy: -32.343
Base-Backbone interact. energy: -0.341
local terms energy: -55.069008
where:
bonds (distance) C4'-P energy: -14.501
bonds (distance) P-C4' energy: -15.617
flat angles C4'-P-C4' energy: -13.413
flat angles P-C4'-P energy: -4.928
tors. eta vs tors. theta energy: -6.609
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -217.748725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.748725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.239440 (E_RNA)
where:
Base-Base interactions energy: -139.684
where: short stacking energy: -52.240
Base-Backbone interact. energy: -0.100
local terms energy: -78.455488
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -17.464
flat angles C4'-P-C4' energy: -18.006
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -14.214
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: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -226.767033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.767033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.990709 (E_RNA)
where:
Base-Base interactions energy: -150.277
where: short stacking energy: -66.499
Base-Backbone interact. energy: 0.510
local terms energy: -78.446517
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -15.780
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -15.181
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -217.872601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.872601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.097616 (E_RNA)
where:
Base-Base interactions energy: -147.530
where: short stacking energy: -62.783
Base-Backbone interact. energy: -0.352
local terms energy: -70.215161
where:
bonds (distance) C4'-P energy: -11.113
bonds (distance) P-C4' energy: -16.424
flat angles C4'-P-C4' energy: -14.283
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -14.866
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: 7
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -211.472765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.472765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.520099 (E_RNA)
where:
Base-Base interactions energy: -144.497
where: short stacking energy: -59.055
Base-Backbone interact. energy: -0.031
local terms energy: -67.811672
where:
bonds (distance) C4'-P energy: -14.155
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -13.883
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -9.977
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -192.703426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.703426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.138954 (E_RNA)
where:
Base-Base interactions energy: -125.323
where: short stacking energy: -47.767
Base-Backbone interact. energy: -0.438
local terms energy: -68.485492
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -11.100
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -172.288234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.288234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.524376 (E_RNA)
where:
Base-Base interactions energy: -110.200
where: short stacking energy: -42.239
Base-Backbone interact. energy: -0.188
local terms energy: -65.136886
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -13.530
flat angles P-C4'-P energy: -9.728
tors. eta vs tors. theta energy: -6.476
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -177.233678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.233678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.615342 (E_RNA)
where:
Base-Base interactions energy: -116.648
where: short stacking energy: -41.942
Base-Backbone interact. energy: 0.523
local terms energy: -61.490325
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -13.360
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -5.945
tors. eta vs tors. theta energy: -9.014
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: 8, replica: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -167.100520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.100520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.770511 (E_RNA)
where:
Base-Base interactions energy: -108.845
where: short stacking energy: -34.499
Base-Backbone interact. energy: 1.074
local terms energy: -60.863073
where:
bonds (distance) C4'-P energy: -11.871
bonds (distance) P-C4' energy: -13.580
flat angles C4'-P-C4' energy: -15.920
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -228.557486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.557486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.613213 (E_RNA)
where:
Base-Base interactions energy: -148.704
where: short stacking energy: -62.009
Base-Backbone interact. energy: -0.237
local terms energy: -79.671847
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -17.541
flat angles C4'-P-C4' energy: -16.501
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -16.519
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: 233
Temperature: 0.964286
Total energy: -219.710862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.710862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.267594 (E_RNA)
where:
Base-Base interactions energy: -144.224
where: short stacking energy: -60.153
Base-Backbone interact. energy: -0.280
local terms energy: -75.763116
where:
bonds (distance) C4'-P energy: -13.951
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -12.523
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -203.742789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.742789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.312969 (E_RNA)
where:
Base-Base interactions energy: -130.768
where: short stacking energy: -50.647
Base-Backbone interact. energy: -0.223
local terms energy: -73.731482
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -9.495
tors. eta vs tors. theta energy: -12.684
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -201.852292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.852292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.964953 (E_RNA)
where:
Base-Base interactions energy: -134.758
where: short stacking energy: -55.927
Base-Backbone interact. energy: -0.091
local terms energy: -68.579038
where:
bonds (distance) C4'-P energy: -14.009
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -12.335
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -175.975613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.338316 (E_RNA)
where:
Base-Base interactions energy: -114.177
where: short stacking energy: -34.926
Base-Backbone interact. energy: -0.145
local terms energy: -63.721744
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -14.397
flat angles C4'-P-C4' energy: -13.773
flat angles P-C4'-P energy: -10.805
tors. eta vs tors. theta energy: -8.984
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -177.091440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.138650 (E_RNA)
where:
Base-Base interactions energy: -118.016
where: short stacking energy: -44.820
Base-Backbone interact. energy: 1.890
local terms energy: -62.645190
where:
bonds (distance) C4'-P energy: -10.509
bonds (distance) P-C4' energy: -13.062
flat angles C4'-P-C4' energy: -11.210
flat angles P-C4'-P energy: -10.202
tors. eta vs tors. theta energy: -17.662
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -154.561864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.561864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.672695 (E_RNA)
where:
Base-Base interactions energy: -108.079
where: short stacking energy: -41.600
Base-Backbone interact. energy: 2.822
local terms energy: -55.415429
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -11.181
flat angles P-C4'-P energy: -4.587
tors. eta vs tors. theta energy: -5.390
Dist. restrs. and SS energy: 6.111 (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: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -163.952986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.952986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.355395 (E_RNA)
where:
Base-Base interactions energy: -103.937
where: short stacking energy: -37.386
Base-Backbone interact. energy: -0.270
local terms energy: -62.226087
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -13.823
flat angles P-C4'-P energy: -9.410
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -238.746697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.746697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.911768 (E_RNA)
where:
Base-Base interactions energy: -156.133
where: short stacking energy: -65.817
Base-Backbone interact. energy: 0.113
local terms energy: -82.891291
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -16.976
flat angles C4'-P-C4' energy: -18.684
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -15.282
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: 234
Temperature: 0.964286
Total energy: -213.003484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.003484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.371403 (E_RNA)
where:
Base-Base interactions energy: -142.226
where: short stacking energy: -52.976
Base-Backbone interact. energy: -0.291
local terms energy: -70.853526
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -17.327
flat angles C4'-P-C4' energy: -17.378
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -11.619
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: 7
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -206.851686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.851686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.524781 (E_RNA)
where:
Base-Base interactions energy: -136.303
where: short stacking energy: -56.554
Base-Backbone interact. energy: -0.188
local terms energy: -71.033642
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -15.076
flat angles P-C4'-P energy: -9.173
tors. eta vs tors. theta energy: -13.891
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -213.778955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.778955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.358010 (E_RNA)
where:
Base-Base interactions energy: -136.558
where: short stacking energy: -54.752
Base-Backbone interact. energy: 0.119
local terms energy: -77.919043
where:
bonds (distance) C4'-P energy: -11.263
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -18.322
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -15.160
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -192.219859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.219859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.434208 (E_RNA)
where:
Base-Base interactions energy: -127.634
where: short stacking energy: -58.296
Base-Backbone interact. energy: -0.582
local terms energy: -66.226135
where:
bonds (distance) C4'-P energy: -10.389
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -15.046
flat angles P-C4'-P energy: -5.718
tors. eta vs tors. theta energy: -15.969
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -176.568422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.568422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.625648 (E_RNA)
where:
Base-Base interactions energy: -118.764
where: short stacking energy: -45.526
Base-Backbone interact. energy: -0.689
local terms energy: -58.172582
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -3.806
flat angles P-C4'-P energy: -10.295
tors. eta vs tors. theta energy: -10.219
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -164.180404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.180404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.886867 (E_RNA)
where:
Base-Base interactions energy: -108.955
where: short stacking energy: -36.242
Base-Backbone interact. energy: -0.293
local terms energy: -55.681048
where:
bonds (distance) C4'-P energy: -14.921
bonds (distance) P-C4' energy: -14.803
flat angles C4'-P-C4' energy: -9.226
flat angles P-C4'-P energy: -10.238
tors. eta vs tors. theta energy: -6.492
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -137.033534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.033534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.593160 (E_RNA)
where:
Base-Base interactions energy: -92.038
where: short stacking energy: -31.272
Base-Backbone interact. energy: -0.305
local terms energy: -49.250215
where:
bonds (distance) C4'-P energy: -8.779
bonds (distance) P-C4' energy: -11.380
flat angles C4'-P-C4' energy: -13.755
flat angles P-C4'-P energy: -5.857
tors. eta vs tors. theta energy: -9.480
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -228.414753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.414753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.055403 (E_RNA)
where:
Base-Base interactions energy: -148.756
where: short stacking energy: -60.012
Base-Backbone interact. energy: 1.177
local terms energy: -81.476939
where:
bonds (distance) C4'-P energy: -17.297
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -8.433
tors. eta vs tors. theta energy: -19.617
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -212.609041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.609041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.962390 (E_RNA)
where:
Base-Base interactions energy: -147.279
where: short stacking energy: -62.617
Base-Backbone interact. energy: -0.222
local terms energy: -65.461028
where:
bonds (distance) C4'-P energy: -12.952
bonds (distance) P-C4' energy: -17.751
flat angles C4'-P-C4' energy: -11.561
flat angles P-C4'-P energy: -8.260
tors. eta vs tors. theta energy: -14.937
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: 7
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -207.827549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.827549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.400479 (E_RNA)
where:
Base-Base interactions energy: -135.988
where: short stacking energy: -55.327
Base-Backbone interact. energy: 0.566
local terms energy: -72.985079
where:
bonds (distance) C4'-P energy: -14.485
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -15.705
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -13.405
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -204.440841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.440841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.722890 (E_RNA)
where:
Base-Base interactions energy: -126.962
where: short stacking energy: -48.385
Base-Backbone interact. energy: -0.253
local terms energy: -77.507575
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -12.225
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -197.538678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.538678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.062325 (E_RNA)
where:
Base-Base interactions energy: -131.057
where: short stacking energy: -53.573
Base-Backbone interact. energy: 1.207
local terms energy: -69.428805
where:
bonds (distance) C4'-P energy: -15.710
bonds (distance) P-C4' energy: -14.186
flat angles C4'-P-C4' energy: -14.618
flat angles P-C4'-P energy: -11.787
tors. eta vs tors. theta energy: -13.128
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -173.071389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.071389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.793785 (E_RNA)
where:
Base-Base interactions energy: -113.703
where: short stacking energy: -40.527
Base-Backbone interact. energy: -0.616
local terms energy: -61.419656
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -15.296
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -7.860
tors. eta vs tors. theta energy: -7.831
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -175.384573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.495988 (E_RNA)
where:
Base-Base interactions energy: -117.350
where: short stacking energy: -47.141
Base-Backbone interact. energy: -0.259
local terms energy: -58.278491
where:
bonds (distance) C4'-P energy: -13.082
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -10.186
flat angles P-C4'-P energy: -8.507
tors. eta vs tors. theta energy: -10.277
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -151.894060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.894060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.835339 (E_RNA)
where:
Base-Base interactions energy: -109.594
where: short stacking energy: -36.517
Base-Backbone interact. energy: 0.088
local terms energy: -46.329466
where:
bonds (distance) C4'-P energy: -9.781
bonds (distance) P-C4' energy: -6.495
flat angles C4'-P-C4' energy: -9.684
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -12.165
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -237.626807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.626807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.038288 (E_RNA)
where:
Base-Base interactions energy: -153.857
where: short stacking energy: -68.313
Base-Backbone interact. energy: -0.312
local terms energy: -83.868848
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -19.653
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -222.665657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.665657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.958843 (E_RNA)
where:
Base-Base interactions energy: -145.757
where: short stacking energy: -62.454
Base-Backbone interact. energy: -0.090
local terms energy: -77.110897
where:
bonds (distance) C4'-P energy: -15.109
bonds (distance) P-C4' energy: -19.719
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -13.851
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -212.545271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.545271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.753641 (E_RNA)
where:
Base-Base interactions energy: -137.829
where: short stacking energy: -57.055
Base-Backbone interact. energy: -0.465
local terms energy: -74.459735
where:
bonds (distance) C4'-P energy: -15.967
bonds (distance) P-C4' energy: -14.229
flat angles C4'-P-C4' energy: -15.917
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -16.284
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: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -198.021268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.021268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.375050 (E_RNA)
where:
Base-Base interactions energy: -127.125
where: short stacking energy: -45.696
Base-Backbone interact. energy: 0.217
local terms energy: -71.615363
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -11.057
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -192.979318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.979318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.583163 (E_RNA)
where:
Base-Base interactions energy: -132.094
where: short stacking energy: -51.888
Base-Backbone interact. energy: -0.527
local terms energy: -66.215883
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -16.194
flat angles P-C4'-P energy: -7.863
tors. eta vs tors. theta energy: -14.872
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.254 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -167.982444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.982444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.307595 (E_RNA)
where:
Base-Base interactions energy: -113.672
where: short stacking energy: -37.341
Base-Backbone interact. energy: -0.037
local terms energy: -54.599111
where:
bonds (distance) C4'-P energy: -11.604
bonds (distance) P-C4' energy: -11.798
flat angles C4'-P-C4' energy: -16.269
flat angles P-C4'-P energy: -8.765
tors. eta vs tors. theta energy: -6.164
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: 4
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -164.762394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.762394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.313063 (E_RNA)
where:
Base-Base interactions energy: -110.069
where: short stacking energy: -42.317
Base-Backbone interact. energy: -0.094
local terms energy: -56.150258
where:
bonds (distance) C4'-P energy: -12.110
bonds (distance) P-C4' energy: -17.077
flat angles C4'-P-C4' energy: -10.121
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -7.587
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -131.737747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.737747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.154028 (E_RNA)
where:
Base-Base interactions energy: -76.948
where: short stacking energy: -26.899
Base-Backbone interact. energy: -0.513
local terms energy: -61.692806
where:
bonds (distance) C4'-P energy: -12.257
bonds (distance) P-C4' energy: -15.982
flat angles C4'-P-C4' energy: -11.716
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -8.220
Dist. restrs. and SS energy: 7.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -219.085401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.085401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.683927 (E_RNA)
where:
Base-Base interactions energy: -140.237
where: short stacking energy: -59.944
Base-Backbone interact. energy: -0.263
local terms energy: -79.182979
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -19.588
flat angles C4'-P-C4' energy: -13.595
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -16.870
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -226.126880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.610949 (E_RNA)
where:
Base-Base interactions energy: -147.962
where: short stacking energy: -62.644
Base-Backbone interact. energy: -0.161
local terms energy: -78.488053
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -15.780
flat angles P-C4'-P energy: -11.851
tors. eta vs tors. theta energy: -18.916
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: 3, replica: 1
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -218.067835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.067835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.999293 (E_RNA)
where:
Base-Base interactions energy: -138.018
where: short stacking energy: -58.156
Base-Backbone interact. energy: -0.466
local terms energy: -81.514545
where:
bonds (distance) C4'-P energy: -15.403
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -15.766
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -16.582
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. 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: -204.175788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.804594 (E_RNA)
where:
Base-Base interactions energy: -129.644
where: short stacking energy: -57.965
Base-Backbone interact. energy: -0.531
local terms energy: -75.418581
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -15.249
flat angles P-C4'-P energy: -10.337
tors. eta vs tors. theta energy: -16.824
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -181.750964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.750964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.379803 (E_RNA)
where:
Base-Base interactions energy: -124.768
where: short stacking energy: -45.194
Base-Backbone interact. energy: -0.111
local terms energy: -57.501197
where:
bonds (distance) C4'-P energy: -11.483
bonds (distance) P-C4' energy: -18.346
flat angles C4'-P-C4' energy: -8.501
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -9.604
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -171.896071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.896071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.624970 (E_RNA)
where:
Base-Base interactions energy: -116.487
where: short stacking energy: -41.728
Base-Backbone interact. energy: -0.227
local terms energy: -56.910519
where:
bonds (distance) C4'-P energy: -9.941
bonds (distance) P-C4' energy: -10.997
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -9.755
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -190.223022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.223022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.610109 (E_RNA)
where:
Base-Base interactions energy: -127.945
where: short stacking energy: -49.134
Base-Backbone interact. energy: 1.473
local terms energy: -64.138293
where:
bonds (distance) C4'-P energy: -10.981
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -17.401
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -11.039
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: 8, replica: 2
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -111.665588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.665588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.087894 (E_RNA)
where:
Base-Base interactions energy: -67.167
where: short stacking energy: -21.054
Base-Backbone interact. energy: -0.092
local terms energy: -53.829511
where:
bonds (distance) C4'-P energy: -11.728
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -12.302
flat angles P-C4'-P energy: -9.598
tors. eta vs tors. theta energy: -2.540
Dist. restrs. and SS energy: 9.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -222.402710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.402710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.590646 (E_RNA)
where:
Base-Base interactions energy: -140.514
where: short stacking energy: -59.487
Base-Backbone interact. energy: -0.339
local terms energy: -81.737488
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -11.085
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -218.230627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.927829 (E_RNA)
where:
Base-Base interactions energy: -144.934
where: short stacking energy: -59.762
Base-Backbone interact. energy: -0.503
local terms energy: -73.490837
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -15.608
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -203.003473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.465602 (E_RNA)
where:
Base-Base interactions energy: -134.554
where: short stacking energy: -56.851
Base-Backbone interact. energy: 0.384
local terms energy: -74.052323
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -13.687
flat angles C4'-P-C4' energy: -15.722
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -15.741
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.757 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -209.132312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.132312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.916823 (E_RNA)
where:
Base-Base interactions energy: -136.174
where: short stacking energy: -57.136
Base-Backbone interact. energy: -0.148
local terms energy: -75.079207
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -14.409
flat angles C4'-P-C4' energy: -15.395
flat angles P-C4'-P energy: -10.125
tors. eta vs tors. theta energy: -16.631
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -188.552982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.552982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.035165 (E_RNA)
where:
Base-Base interactions energy: -123.350
where: short stacking energy: -39.597
Base-Backbone interact. energy: -0.212
local terms energy: -65.819035
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -7.552
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -162.518553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.518553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.591100 (E_RNA)
where:
Base-Base interactions energy: -105.622
where: short stacking energy: -38.520
Base-Backbone interact. energy: -0.109
local terms energy: -60.859688
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -15.170
flat angles C4'-P-C4' energy: -15.602
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -4.328
Dist. restrs. and SS energy: 4.073 (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: 238
Temperature: 1.285714
Total energy: -158.674472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.674472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.972394 (E_RNA)
where:
Base-Base interactions energy: -112.109
where: short stacking energy: -40.903
Base-Backbone interact. energy: -0.968
local terms energy: -47.753429
where:
bonds (distance) C4'-P energy: -13.229
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -6.002
flat angles P-C4'-P energy: 0.002
tors. eta vs tors. theta energy: -11.283
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -130.307837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.307837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.844341 (E_RNA)
where:
Base-Base interactions energy: -81.395
where: short stacking energy: -30.179
Base-Backbone interact. energy: 0.468
local terms energy: -53.917382
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -10.492
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: 0.474
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -221.450041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.450041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.536610 (E_RNA)
where:
Base-Base interactions energy: -140.261
where: short stacking energy: -55.377
Base-Backbone interact. energy: -0.364
local terms energy: -80.912429
where:
bonds (distance) C4'-P energy: -14.749
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -16.060
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -16.402
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -227.484439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.484439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.836690 (E_RNA)
where:
Base-Base interactions energy: -142.096
where: short stacking energy: -61.918
Base-Backbone interact. energy: -0.215
local terms energy: -85.638533
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -19.750
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -16.898
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -202.590621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.590621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.240879 (E_RNA)
where:
Base-Base interactions energy: -134.744
where: short stacking energy: -56.113
Base-Backbone interact. energy: -0.095
local terms energy: -69.757558
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -13.388
flat angles P-C4'-P energy: -8.748
tors. eta vs tors. theta energy: -15.549
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -213.719922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.719922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.752487 (E_RNA)
where:
Base-Base interactions energy: -142.233
where: short stacking energy: -55.901
Base-Backbone interact. energy: 1.109
local terms energy: -73.891073
where:
bonds (distance) C4'-P energy: -16.329
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -19.713
flat angles P-C4'-P energy: -6.236
tors. eta vs tors. theta energy: -19.214
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -199.670438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.670438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.052946 (E_RNA)
where:
Base-Base interactions energy: -127.214
where: short stacking energy: -55.789
Base-Backbone interact. energy: 0.084
local terms energy: -72.922477
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -14.457
flat angles C4'-P-C4' energy: -13.866
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -18.868
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: 6, replica: 4
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -172.321358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.321358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.983592 (E_RNA)
where:
Base-Base interactions energy: -118.759
where: short stacking energy: -42.169
Base-Backbone interact. energy: 1.097
local terms energy: -56.321857
where:
bonds (distance) C4'-P energy: -12.303
bonds (distance) P-C4' energy: -17.072
flat angles C4'-P-C4' energy: -13.178
flat angles P-C4'-P energy: -7.254
tors. eta vs tors. theta energy: -6.515
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -170.036714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.036714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.334642 (E_RNA)
where:
Base-Base interactions energy: -105.347
where: short stacking energy: -32.712
Base-Backbone interact. energy: -2.206
local terms energy: -65.781723
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -14.735
flat angles C4'-P-C4' energy: -10.377
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -11.092
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -106.442611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.442611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.946783 (E_RNA)
where:
Base-Base interactions energy: -70.422
where: short stacking energy: -24.458
Base-Backbone interact. energy: -0.834
local terms energy: -49.690285
where:
bonds (distance) C4'-P energy: -13.043
bonds (distance) P-C4' energy: -15.581
flat angles C4'-P-C4' energy: -11.972
flat angles P-C4'-P energy: -8.251
tors. eta vs tors. theta energy: -0.843
Dist. restrs. and SS energy: 14.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -236.907796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.907796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.177094 (E_RNA)
where:
Base-Base interactions energy: -155.494
where: short stacking energy: -67.902
Base-Backbone interact. energy: -0.270
local terms energy: -81.616487
where:
bonds (distance) C4'-P energy: -13.741
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -21.888
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -213.256154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.256154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.677797 (E_RNA)
where:
Base-Base interactions energy: -140.968
where: short stacking energy: -58.491
Base-Backbone interact. energy: -0.303
local terms energy: -72.407374
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -13.801
flat angles C4'-P-C4' energy: -13.299
flat angles P-C4'-P energy: -11.270
tors. eta vs tors. theta energy: -15.741
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: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -223.738043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.738043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.755338 (E_RNA)
where:
Base-Base interactions energy: -145.286
where: short stacking energy: -62.218
Base-Backbone interact. energy: -0.189
local terms energy: -79.269116
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -15.297
flat angles C4'-P-C4' energy: -17.583
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -21.251
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -195.994651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.890418 (E_RNA)
where:
Base-Base interactions energy: -119.024
where: short stacking energy: -43.687
Base-Backbone interact. energy: 0.351
local terms energy: -78.843754
where:
bonds (distance) C4'-P energy: -14.147
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -13.904
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -196.057206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.057206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.213529 (E_RNA)
where:
Base-Base interactions energy: -135.146
where: short stacking energy: -53.254
Base-Backbone interact. energy: -0.063
local terms energy: -61.004652
where:
bonds (distance) C4'-P energy: -9.398
bonds (distance) P-C4' energy: -11.079
flat angles C4'-P-C4' energy: -16.754
flat angles P-C4'-P energy: -7.621
tors. eta vs tors. theta energy: -16.153
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -176.268165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.268165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.645114 (E_RNA)
where:
Base-Base interactions energy: -121.596
where: short stacking energy: -42.964
Base-Backbone interact. energy: -0.182
local terms energy: -54.868063
where:
bonds (distance) C4'-P energy: -12.339
bonds (distance) P-C4' energy: -15.735
flat angles C4'-P-C4' energy: -10.289
flat angles P-C4'-P energy: -9.167
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -159.702917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.702917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.867022 (E_RNA)
where:
Base-Base interactions energy: -113.056
where: short stacking energy: -41.604
Base-Backbone interact. energy: -0.429
local terms energy: -51.844826
where:
bonds (distance) C4'-P energy: -12.269
bonds (distance) P-C4' energy: -11.080
flat angles C4'-P-C4' energy: -12.339
flat angles P-C4'-P energy: -8.996
tors. eta vs tors. theta energy: -7.161
Dist. restrs. and SS energy: 4.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -110.594112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.594112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.216797 (E_RNA)
where:
Base-Base interactions energy: -69.570
where: short stacking energy: -25.989
Base-Backbone interact. energy: 0.656
local terms energy: -47.302993
where:
bonds (distance) C4'-P energy: -9.777
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -8.515
flat angles P-C4'-P energy: -8.951
tors. eta vs tors. theta energy: -2.954
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -239.369643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.369643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.238231 (E_RNA)
where:
Base-Base interactions energy: -152.967
where: short stacking energy: -63.030
Base-Backbone interact. energy: -0.168
local terms energy: -87.102785
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -20.662
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -213.498186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.498186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.913153 (E_RNA)
where:
Base-Base interactions energy: -139.192
where: short stacking energy: -58.198
Base-Backbone interact. energy: 2.051
local terms energy: -76.771654
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -14.600
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -16.309
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -223.192649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.192649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.426724 (E_RNA)
where:
Base-Base interactions energy: -150.764
where: short stacking energy: -61.943
Base-Backbone interact. energy: 0.475
local terms energy: -76.436727
where:
bonds (distance) C4'-P energy: -15.643
bonds (distance) P-C4' energy: -13.704
flat angles C4'-P-C4' energy: -14.202
flat angles P-C4'-P energy: -13.984
tors. eta vs tors. theta energy: -18.903
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.300 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -208.245188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.245188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.345486 (E_RNA)
where:
Base-Base interactions energy: -135.494
where: short stacking energy: -53.668
Base-Backbone interact. energy: -0.235
local terms energy: -72.616507
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -10.804
tors. eta vs tors. theta energy: -14.300
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -201.894000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.894000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.593838 (E_RNA)
where:
Base-Base interactions energy: -134.064
where: short stacking energy: -58.314
Base-Backbone interact. energy: -0.339
local terms energy: -68.800044
where:
bonds (distance) C4'-P energy: -10.912
bonds (distance) P-C4' energy: -17.571
flat angles C4'-P-C4' energy: -15.117
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -15.533
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -169.235183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.235183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.287885 (E_RNA)
where:
Base-Base interactions energy: -111.669
where: short stacking energy: -40.865
Base-Backbone interact. energy: -0.386
local terms energy: -61.796917
where:
bonds (distance) C4'-P energy: -14.666
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -10.123
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -11.319
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -170.405496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.405496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.528292 (E_RNA)
where:
Base-Base interactions energy: -120.259
where: short stacking energy: -41.860
Base-Backbone interact. energy: -0.233
local terms energy: -50.036047
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -13.294
flat angles C4'-P-C4' energy: -6.674
flat angles P-C4'-P energy: -10.080
tors. eta vs tors. theta energy: -8.626
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -160.000886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.000886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.281284 (E_RNA)
where:
Base-Base interactions energy: -101.724
where: short stacking energy: -26.531
Base-Backbone interact. energy: -0.740
local terms energy: -58.835884
where:
bonds (distance) C4'-P energy: -13.006
bonds (distance) P-C4' energy: -15.961
flat angles C4'-P-C4' energy: -11.631
flat angles P-C4'-P energy: -11.269
tors. eta vs tors. theta energy: -6.968
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -243.389744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.389744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.813921 (E_RNA)
where:
Base-Base interactions energy: -160.090
where: short stacking energy: -70.853
Base-Backbone interact. energy: -0.280
local terms energy: -85.147017
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -20.436
flat angles C4'-P-C4' energy: -16.559
flat angles P-C4'-P energy: -12.781
tors. eta vs tors. theta energy: -19.337
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -219.140524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.140524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.416434 (E_RNA)
where:
Base-Base interactions energy: -140.304
where: short stacking energy: -57.595
Base-Backbone interact. energy: -0.179
local terms energy: -78.933096
where:
bonds (distance) C4'-P energy: -11.349
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -19.456
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -18.229
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: 1
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -214.114812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.114812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.707958 (E_RNA)
where:
Base-Base interactions energy: -140.381
where: short stacking energy: -61.525
Base-Backbone interact. energy: -0.175
local terms energy: -74.152462
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -18.450
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -12.956
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -211.973130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.973130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.838734 (E_RNA)
where:
Base-Base interactions energy: -137.952
where: short stacking energy: -60.827
Base-Backbone interact. energy: 0.149
local terms energy: -75.970350
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -14.418
flat angles C4'-P-C4' energy: -12.632
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -20.972
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -189.474299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.230022 (E_RNA)
where:
Base-Base interactions energy: -124.156
where: short stacking energy: -45.518
Base-Backbone interact. energy: -0.896
local terms energy: -65.215172
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -13.271
flat angles C4'-P-C4' energy: -13.280
flat angles P-C4'-P energy: -8.929
tors. eta vs tors. theta energy: -14.335
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -189.139399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.139399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.728718 (E_RNA)
where:
Base-Base interactions energy: -129.249
where: short stacking energy: -51.413
Base-Backbone interact. energy: -0.477
local terms energy: -61.232786
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -11.647
flat angles C4'-P-C4' energy: -15.728
flat angles P-C4'-P energy: -6.671
tors. eta vs tors. theta energy: -12.182
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -162.856052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.856052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.933804 (E_RNA)
where:
Base-Base interactions energy: -120.237
where: short stacking energy: -40.486
Base-Backbone interact. energy: -0.894
local terms energy: -42.803284
where:
bonds (distance) C4'-P energy: -9.067
bonds (distance) P-C4' energy: -13.679
flat angles C4'-P-C4' energy: -10.572
flat angles P-C4'-P energy: -2.687
tors. eta vs tors. theta energy: -6.798
Dist. restrs. and SS energy: 1.078 (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: 242
Temperature: 1.350000
Total energy: -172.468455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.468455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.851648 (E_RNA)
where:
Base-Base interactions energy: -120.966
where: short stacking energy: -36.877
Base-Backbone interact. energy: -0.275
local terms energy: -51.610367
where:
bonds (distance) C4'-P energy: -7.621
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -9.905
flat angles P-C4'-P energy: -5.751
tors. eta vs tors. theta energy: -10.666
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -239.665913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.080140 (E_RNA)
where:
Base-Base interactions energy: -157.923
where: short stacking energy: -68.400
Base-Backbone interact. energy: -0.245
local terms energy: -82.411254
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -19.066
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -232.552836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.552836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.943636 (E_RNA)
where:
Base-Base interactions energy: -153.678
where: short stacking energy: -65.387
Base-Backbone interact. energy: -0.209
local terms energy: -79.057026
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -15.801
flat angles C4'-P-C4' energy: -20.157
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -14.736
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: 3, replica: 5
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -209.733311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.733311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.972127 (E_RNA)
where:
Base-Base interactions energy: -138.377
where: short stacking energy: -56.080
Base-Backbone interact. energy: -0.194
local terms energy: -71.401676
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -8.433
tors. eta vs tors. theta energy: -16.859
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -206.023948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.343572 (E_RNA)
where:
Base-Base interactions energy: -132.627
where: short stacking energy: -49.594
Base-Backbone interact. energy: -0.067
local terms energy: -73.649794
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -15.319
flat angles C4'-P-C4' energy: -17.879
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -17.362
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -188.417502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.269626 (E_RNA)
where:
Base-Base interactions energy: -123.742
where: short stacking energy: -46.987
Base-Backbone interact. energy: -0.795
local terms energy: -65.565277
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -12.373
flat angles C4'-P-C4' energy: -12.927
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -12.360
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -174.845292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.845292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.511555 (E_RNA)
where:
Base-Base interactions energy: -124.697
where: short stacking energy: -44.858
Base-Backbone interact. energy: 1.265
local terms energy: -52.190812
where:
bonds (distance) C4'-P energy: -11.083
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -11.123
flat angles P-C4'-P energy: -4.673
tors. eta vs tors. theta energy: -7.817
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -146.681957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.681957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.364347 (E_RNA)
where:
Base-Base interactions energy: -96.814
where: short stacking energy: -25.066
Base-Backbone interact. energy: -0.464
local terms energy: -52.086520
where:
bonds (distance) C4'-P energy: -12.255
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -11.219
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -2.289
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -176.157782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.157782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.431152 (E_RNA)
where:
Base-Base interactions energy: -112.968
where: short stacking energy: -39.915
Base-Backbone interact. energy: 1.202
local terms energy: -66.665162
where:
bonds (distance) C4'-P energy: -14.201
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -14.916
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -8.625
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -227.441117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.441117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.546797 (E_RNA)
where:
Base-Base interactions energy: -153.312
where: short stacking energy: -68.114
Base-Backbone interact. energy: -0.255
local terms energy: -73.979266
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -17.214
flat angles C4'-P-C4' energy: -14.449
flat angles P-C4'-P energy: -10.032
tors. eta vs tors. theta energy: -16.882
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -237.356172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.356172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.476072 (E_RNA)
where:
Base-Base interactions energy: -153.375
where: short stacking energy: -65.635
Base-Backbone interact. energy: -0.382
local terms energy: -83.718710
where:
bonds (distance) C4'-P energy: -12.623
bonds (distance) P-C4' energy: -18.068
flat angles C4'-P-C4' energy: -19.060
flat angles P-C4'-P energy: -14.220
tors. eta vs tors. theta energy: -19.748
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -227.069215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.069215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.095796 (E_RNA)
where:
Base-Base interactions energy: -148.391
where: short stacking energy: -63.724
Base-Backbone interact. energy: -0.020
local terms energy: -79.576837
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -17.276
flat angles C4'-P-C4' energy: -13.431
flat angles P-C4'-P energy: -13.166
tors. eta vs tors. theta energy: -20.747
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -201.309095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.309095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.322492 (E_RNA)
where:
Base-Base interactions energy: -126.172
where: short stacking energy: -46.915
Base-Backbone interact. energy: -0.205
local terms energy: -75.945690
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -19.877
flat angles C4'-P-C4' energy: -16.765
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -11.278
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -207.739968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.317183 (E_RNA)
where:
Base-Base interactions energy: -138.478
where: short stacking energy: -56.135
Base-Backbone interact. energy: -0.661
local terms energy: -69.178373
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -11.169
flat angles C4'-P-C4' energy: -17.251
flat angles P-C4'-P energy: -10.225
tors. eta vs tors. theta energy: -13.951
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: 6, replica: 3
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -179.319371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.319371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.597230 (E_RNA)
where:
Base-Base interactions energy: -123.203
where: short stacking energy: -47.978
Base-Backbone interact. energy: -1.177
local terms energy: -58.217475
where:
bonds (distance) C4'-P energy: -16.178
bonds (distance) P-C4' energy: -11.108
flat angles C4'-P-C4' energy: -10.447
flat angles P-C4'-P energy: -7.205
tors. eta vs tors. theta energy: -13.279
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -159.711709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.711709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.976611 (E_RNA)
where:
Base-Base interactions energy: -106.815
where: short stacking energy: -35.089
Base-Backbone interact. energy: -0.019
local terms energy: -55.196906
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -10.662
flat angles P-C4'-P energy: -8.846
tors. eta vs tors. theta energy: -2.646
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -169.880816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.880816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.729753 (E_RNA)
where:
Base-Base interactions energy: -110.756
where: short stacking energy: -30.893
Base-Backbone interact. energy: -1.056
local terms energy: -59.459127
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -14.401
flat angles C4'-P-C4' energy: -12.177
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -236.399511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.399511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.773671 (E_RNA)
where:
Base-Base interactions energy: -154.769
where: short stacking energy: -65.597
Base-Backbone interact. energy: -0.263
local terms energy: -81.742402
where:
bonds (distance) C4'-P energy: -14.066
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -15.278
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -17.505
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -235.923131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.923131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.073568 (E_RNA)
where:
Base-Base interactions energy: -155.342
where: short stacking energy: -73.031
Base-Backbone interact. energy: -0.314
local terms energy: -81.442904
where:
bonds (distance) C4'-P energy: -16.512
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -17.561
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -17.369
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -222.086077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.086077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.202749 (E_RNA)
where:
Base-Base interactions energy: -143.793
where: short stacking energy: -64.280
Base-Backbone interact. energy: -0.275
local terms energy: -78.310401
where:
bonds (distance) C4'-P energy: -12.747
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -15.953
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -20.533
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -200.325965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.325965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.977867 (E_RNA)
where:
Base-Base interactions energy: -135.385
where: short stacking energy: -56.205
Base-Backbone interact. energy: -0.260
local terms energy: -65.333076
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -12.049
flat angles C4'-P-C4' energy: -16.306
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -12.547
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -196.986406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.986406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.458667 (E_RNA)
where:
Base-Base interactions energy: -129.565
where: short stacking energy: -56.467
Base-Backbone interact. energy: -0.541
local terms energy: -67.796527
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -14.127
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -11.616
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -175.460042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.680446 (E_RNA)
where:
Base-Base interactions energy: -114.279
where: short stacking energy: -43.712
Base-Backbone interact. energy: 0.369
local terms energy: -63.770028
where:
bonds (distance) C4'-P energy: -9.056
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -8.000
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -173.963270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.963270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.333460 (E_RNA)
where:
Base-Base interactions energy: -121.635
where: short stacking energy: -47.043
Base-Backbone interact. energy: -0.821
local terms energy: -54.852000
where:
bonds (distance) C4'-P energy: -13.644
bonds (distance) P-C4' energy: -10.283
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -11.203
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -152.071131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.071131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.009669 (E_RNA)
where:
Base-Base interactions energy: -103.931
where: short stacking energy: -34.455
Base-Backbone interact. energy: -0.688
local terms energy: -48.391068
where:
bonds (distance) C4'-P energy: -11.504
bonds (distance) P-C4' energy: -12.368
flat angles C4'-P-C4' energy: -9.695
flat angles P-C4'-P energy: -8.859
tors. eta vs tors. theta energy: -5.966
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -243.111258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.111258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.615580 (E_RNA)
where:
Base-Base interactions energy: -157.040
where: short stacking energy: -69.563
Base-Backbone interact. energy: -0.500
local terms energy: -86.075723
where:
bonds (distance) C4'-P energy: -17.055
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -15.760
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -21.032
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -225.701275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.701275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.866844 (E_RNA)
where:
Base-Base interactions energy: -150.341
where: short stacking energy: -60.300
Base-Backbone interact. energy: -0.264
local terms energy: -75.261662
where:
bonds (distance) C4'-P energy: -17.155
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -13.875
flat angles P-C4'-P energy: -9.413
tors. eta vs tors. theta energy: -15.390
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -229.431963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.431963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.581494 (E_RNA)
where:
Base-Base interactions energy: -142.562
where: short stacking energy: -65.149
Base-Backbone interact. energy: 0.205
local terms energy: -87.224679
where:
bonds (distance) C4'-P energy: -17.370
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -17.956
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -21.464
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -194.692531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.692531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.326439 (E_RNA)
where:
Base-Base interactions energy: -128.619
where: short stacking energy: -55.237
Base-Backbone interact. energy: -0.586
local terms energy: -66.121290
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -14.247
flat angles C4'-P-C4' energy: -13.615
flat angles P-C4'-P energy: -9.785
tors. eta vs tors. theta energy: -14.884
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -177.628867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.628867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.007072 (E_RNA)
where:
Base-Base interactions energy: -125.527
where: short stacking energy: -48.394
Base-Backbone interact. energy: -0.107
local terms energy: -54.372670
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -11.707
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -6.143
tors. eta vs tors. theta energy: -5.758
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -189.331367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.331367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.676300 (E_RNA)
where:
Base-Base interactions energy: -130.742
where: short stacking energy: -46.851
Base-Backbone interact. energy: -0.410
local terms energy: -59.196404
where:
bonds (distance) C4'-P energy: -12.782
bonds (distance) P-C4' energy: -12.833
flat angles C4'-P-C4' energy: -12.910
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -9.817
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -159.724144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.724144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.269648 (E_RNA)
where:
Base-Base interactions energy: -111.429
where: short stacking energy: -40.743
Base-Backbone interact. energy: 0.183
local terms energy: -54.417375
where:
bonds (distance) C4'-P energy: -14.259
bonds (distance) P-C4' energy: -14.717
flat angles C4'-P-C4' energy: -12.389
flat angles P-C4'-P energy: -3.436
tors. eta vs tors. theta energy: -9.616
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -162.323204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.323204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.569533 (E_RNA)
where:
Base-Base interactions energy: -111.189
where: short stacking energy: -49.066
Base-Backbone interact. energy: -0.552
local terms energy: -51.829150
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -13.190
flat angles P-C4'-P energy: 1.806
tors. eta vs tors. theta energy: -11.447
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -243.216482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.216482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.229100 (E_RNA)
where:
Base-Base interactions energy: -162.192
where: short stacking energy: -74.106
Base-Backbone interact. energy: -0.222
local terms energy: -80.815403
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -14.381
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -10.104
tors. eta vs tors. theta energy: -18.447
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: 247
Temperature: 0.964286
Total energy: -216.497470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.570929 (E_RNA)
where:
Base-Base interactions energy: -142.004
where: short stacking energy: -54.880
Base-Backbone interact. energy: -0.125
local terms energy: -74.441376
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -17.417
flat angles C4'-P-C4' energy: -19.282
flat angles P-C4'-P energy: -8.208
tors. eta vs tors. theta energy: -16.544
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: 1
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -214.892761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.892761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.031953 (E_RNA)
where:
Base-Base interactions energy: -146.219
where: short stacking energy: -67.010
Base-Backbone interact. energy: 0.608
local terms energy: -69.420328
where:
bonds (distance) C4'-P energy: -16.390
bonds (distance) P-C4' energy: -12.482
flat angles C4'-P-C4' energy: -17.021
flat angles P-C4'-P energy: -8.259
tors. eta vs tors. theta energy: -15.269
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: 6
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -195.949231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.629316 (E_RNA)
where:
Base-Base interactions energy: -131.443
where: short stacking energy: -47.999
Base-Backbone interact. energy: -0.818
local terms energy: -64.935636
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -14.020
flat angles C4'-P-C4' energy: -10.086
flat angles P-C4'-P energy: -15.098
tors. eta vs tors. theta energy: -8.875
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -197.129753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.129753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.624094 (E_RNA)
where:
Base-Base interactions energy: -131.598
where: short stacking energy: -47.858
Base-Backbone interact. energy: -0.185
local terms energy: -65.840537
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -16.783
flat angles C4'-P-C4' energy: -16.868
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -6.155
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: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -199.416396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.616223 (E_RNA)
where:
Base-Base interactions energy: -132.346
where: short stacking energy: -47.065
Base-Backbone interact. energy: -0.385
local terms energy: -66.885207
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -13.800
flat angles C4'-P-C4' energy: -14.257
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -8.432
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: 3
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -156.782322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.282805 (E_RNA)
where:
Base-Base interactions energy: -103.149
where: short stacking energy: -37.539
Base-Backbone interact. energy: -0.521
local terms energy: -54.613124
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -14.105
flat angles C4'-P-C4' energy: -12.197
flat angles P-C4'-P energy: -7.188
tors. eta vs tors. theta energy: -8.635
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -153.867739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.867739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.669023 (E_RNA)
where:
Base-Base interactions energy: -106.845
where: short stacking energy: -39.135
Base-Backbone interact. energy: 1.398
local terms energy: -51.404348
where:
bonds (distance) C4'-P energy: -7.115
bonds (distance) P-C4' energy: -18.402
flat angles C4'-P-C4' energy: -16.256
flat angles P-C4'-P energy: -5.861
tors. eta vs tors. theta energy: -3.771
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -240.894337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.894337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.910138 (E_RNA)
where:
Base-Base interactions energy: -166.663
where: short stacking energy: -76.489
Base-Backbone interact. energy: -0.173
local terms energy: -74.074432
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -14.312
flat angles C4'-P-C4' energy: -19.026
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: -17.743
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: 248
Temperature: 0.964286
Total energy: -223.897604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.897604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.272784 (E_RNA)
where:
Base-Base interactions energy: -140.249
where: short stacking energy: -54.902
Base-Backbone interact. energy: -0.318
local terms energy: -83.705967
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -18.945
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -18.494
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: 3, replica: 1
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -214.954276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.954276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.555491 (E_RNA)
where:
Base-Base interactions energy: -145.579
where: short stacking energy: -61.395
Base-Backbone interact. energy: 1.212
local terms energy: -71.188708
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -13.410
flat angles C4'-P-C4' energy: -18.330
flat angles P-C4'-P energy: -8.878
tors. eta vs tors. theta energy: -14.004
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: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -189.859246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.859246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.905943 (E_RNA)
where:
Base-Base interactions energy: -127.520
where: short stacking energy: -46.554
Base-Backbone interact. energy: -0.754
local terms energy: -61.631987
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -14.950
flat angles P-C4'-P energy: -6.574
tors. eta vs tors. theta energy: -6.428
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -186.476895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.476895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.246615 (E_RNA)
where:
Base-Base interactions energy: -121.262
where: short stacking energy: -46.665
Base-Backbone interact. energy: -0.343
local terms energy: -65.641896
where:
bonds (distance) C4'-P energy: -14.717
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -13.605
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -8.241
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. 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: -192.655136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.655136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.307231 (E_RNA)
where:
Base-Base interactions energy: -136.932
where: short stacking energy: -48.737
Base-Backbone interact. energy: -0.448
local terms energy: -55.927577
where:
bonds (distance) C4'-P energy: -10.849
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -11.140
flat angles P-C4'-P energy: -8.567
tors. eta vs tors. theta energy: -10.987
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: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -153.916066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.916066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.621841 (E_RNA)
where:
Base-Base interactions energy: -103.160
where: short stacking energy: -33.964
Base-Backbone interact. energy: 0.060
local terms energy: -53.673540
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -13.217
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -5.195
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -156.732843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.732843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.372508 (E_RNA)
where:
Base-Base interactions energy: -107.333
where: short stacking energy: -40.784
Base-Backbone interact. energy: -0.727
local terms energy: -50.152336
where:
bonds (distance) C4'-P energy: -9.583
bonds (distance) P-C4' energy: -13.407
flat angles C4'-P-C4' energy: -13.851
flat angles P-C4'-P energy: -2.518
tors. eta vs tors. theta energy: -10.794
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -239.659074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.659074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.728660 (E_RNA)
where:
Base-Base interactions energy: -153.867
where: short stacking energy: -69.150
Base-Backbone interact. energy: -0.241
local terms energy: -85.620597
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -16.898
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -20.005
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -234.860388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.860388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.958359 (E_RNA)
where:
Base-Base interactions energy: -151.351
where: short stacking energy: -62.798
Base-Backbone interact. energy: -0.190
local terms energy: -83.417721
where:
bonds (distance) C4'-P energy: -12.625
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -18.434
flat angles P-C4'-P energy: -14.789
tors. eta vs tors. theta energy: -20.362
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: 1
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -217.105722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.105722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.858160 (E_RNA)
where:
Base-Base interactions energy: -146.613
where: short stacking energy: -59.880
Base-Backbone interact. energy: -0.229
local terms energy: -71.015831
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -16.402
flat angles P-C4'-P energy: -6.780
tors. eta vs tors. theta energy: -14.367
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -194.163053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.163053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.009707 (E_RNA)
where:
Base-Base interactions energy: -129.428
where: short stacking energy: -44.995
Base-Backbone interact. energy: -0.322
local terms energy: -65.259211
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -10.025
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -176.504739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.504739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.173856 (E_RNA)
where:
Base-Base interactions energy: -109.781
where: short stacking energy: -36.751
Base-Backbone interact. energy: -0.544
local terms energy: -67.400024
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -14.001
flat angles C4'-P-C4' energy: -14.954
flat angles P-C4'-P energy: -14.753
tors. eta vs tors. theta energy: -4.931
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -195.660102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.660102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.028150 (E_RNA)
where:
Base-Base interactions energy: -130.053
where: short stacking energy: -54.966
Base-Backbone interact. energy: -0.200
local terms energy: -65.774379
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -9.702
flat angles C4'-P-C4' energy: -19.306
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -12.496
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -161.342295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.342295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.641163 (E_RNA)
where:
Base-Base interactions energy: -111.891
where: short stacking energy: -38.198
Base-Backbone interact. energy: 2.688
local terms energy: -57.438081
where:
bonds (distance) C4'-P energy: -9.189
bonds (distance) P-C4' energy: -18.305
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -7.402
Dist. restrs. and SS energy: 5.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -175.352741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.528848 (E_RNA)
where:
Base-Base interactions energy: -115.954
where: short stacking energy: -49.922
Base-Backbone interact. energy: -0.672
local terms energy: -60.902814
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -6.775
tors. eta vs tors. theta energy: -12.931
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -243.755620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.755620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.953859 (E_RNA)
where:
Base-Base interactions energy: -163.187
where: short stacking energy: -81.622
Base-Backbone interact. energy: 1.982
local terms energy: -83.040378
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -13.458
flat angles C4'-P-C4' energy: -19.083
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -22.603
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -214.491765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.491765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.536155 (E_RNA)
where:
Base-Base interactions energy: -138.273
where: short stacking energy: -55.318
Base-Backbone interact. energy: -0.259
local terms energy: -76.003844
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -16.394
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -11.816
tors. eta vs tors. theta energy: -16.685
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -209.525798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.525798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.550304 (E_RNA)
where:
Base-Base interactions energy: -145.005
where: short stacking energy: -61.200
Base-Backbone interact. energy: -0.426
local terms energy: -65.119935
where:
bonds (distance) C4'-P energy: -9.089
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -12.147
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -16.202
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -197.641594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.175390 (E_RNA)
where:
Base-Base interactions energy: -135.296
where: short stacking energy: -53.455
Base-Backbone interact. energy: -0.619
local terms energy: -62.260488
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -12.589
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: -10.832
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -195.316169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.316169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.128423 (E_RNA)
where:
Base-Base interactions energy: -134.930
where: short stacking energy: -55.879
Base-Backbone interact. energy: -0.202
local terms energy: -60.996931
where:
bonds (distance) C4'-P energy: -12.497
bonds (distance) P-C4' energy: -15.332
flat angles C4'-P-C4' energy: -9.258
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: -13.987
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -171.053487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.053487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.499035 (E_RNA)
where:
Base-Base interactions energy: -122.847
where: short stacking energy: -47.041
Base-Backbone interact. energy: -0.347
local terms energy: -49.928995
where:
bonds (distance) C4'-P energy: -9.541
bonds (distance) P-C4' energy: -12.009
flat angles C4'-P-C4' energy: -5.611
flat angles P-C4'-P energy: -9.389
tors. eta vs tors. theta energy: -13.379
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -162.164459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.860989 (E_RNA)
where:
Base-Base interactions energy: -101.894
where: short stacking energy: -42.987
Base-Backbone interact. energy: -0.228
local terms energy: -61.836565
where:
bonds (distance) C4'-P energy: -11.620
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -11.886
flat angles P-C4'-P energy: -10.304
tors. eta vs tors. theta energy: -11.085
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -149.405857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.405857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.692454 (E_RNA)
where:
Base-Base interactions energy: -114.944
where: short stacking energy: -38.507
Base-Backbone interact. energy: -0.268
local terms energy: -37.537589
where:
bonds (distance) C4'-P energy: -10.390
bonds (distance) P-C4' energy: -12.702
flat angles C4'-P-C4' energy: -6.145
flat angles P-C4'-P energy: -7.068
tors. eta vs tors. theta energy: -1.231
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -240.741188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.071968 (E_RNA)
where:
Base-Base interactions energy: -160.809
where: short stacking energy: -75.394
Base-Backbone interact. energy: 0.835
local terms energy: -81.734294
where:
bonds (distance) C4'-P energy: -11.710
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -17.857
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -21.201
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -215.189837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.189837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.933732 (E_RNA)
where:
Base-Base interactions energy: -144.935
where: short stacking energy: -63.188
Base-Backbone interact. energy: -0.279
local terms energy: -70.719005
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -16.540
flat angles C4'-P-C4' energy: -9.120
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: -16.575
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -201.436890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.436890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.485464 (E_RNA)
where:
Base-Base interactions energy: -131.273
where: short stacking energy: -49.433
Base-Backbone interact. energy: -0.191
local terms energy: -70.021552
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -13.567
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -10.781
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: 4
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -208.374918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.374918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.726317 (E_RNA)
where:
Base-Base interactions energy: -136.019
where: short stacking energy: -54.936
Base-Backbone interact. energy: -0.028
local terms energy: -73.430792
where:
bonds (distance) C4'-P energy: -12.614
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -15.665
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -200.700177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.700177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.841713 (E_RNA)
where:
Base-Base interactions energy: -142.053
where: short stacking energy: -57.072
Base-Backbone interact. energy: -0.061
local terms energy: -58.727816
where:
bonds (distance) C4'-P energy: -8.489
bonds (distance) P-C4' energy: -13.878
flat angles C4'-P-C4' energy: -13.331
flat angles P-C4'-P energy: -10.392
tors. eta vs tors. theta energy: -12.638
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -151.255393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.423993 (E_RNA)
where:
Base-Base interactions energy: -96.139
where: short stacking energy: -36.829
Base-Backbone interact. energy: 0.140
local terms energy: -62.424586
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -13.073
flat angles C4'-P-C4' energy: -12.309
flat angles P-C4'-P energy: -7.106
tors. eta vs tors. theta energy: -12.669
Dist. restrs. and SS energy: 7.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -157.016270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.016270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.714465 (E_RNA)
where:
Base-Base interactions energy: -100.984
where: short stacking energy: -37.227
Base-Backbone interact. energy: -0.822
local terms energy: -58.838114
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -10.485
flat angles P-C4'-P energy: -7.998
tors. eta vs tors. theta energy: -7.528
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -130.608276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.608276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.280568 (E_RNA)
where:
Base-Base interactions energy: -86.353
where: short stacking energy: -30.339
Base-Backbone interact. energy: 1.010
local terms energy: -55.601826
where:
bonds (distance) C4'-P energy: -8.739
bonds (distance) P-C4' energy: -14.648
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: -9.604
tors. eta vs tors. theta energy: -7.680
Dist. restrs. and SS energy: 8.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -240.114249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.114249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.407283 (E_RNA)
where:
Base-Base interactions energy: -152.501
where: short stacking energy: -66.899
Base-Backbone interact. energy: -0.353
local terms energy: -87.720838
where:
bonds (distance) C4'-P energy: -19.746
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -18.230
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -15.802
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -224.354350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.354350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.789994 (E_RNA)
where:
Base-Base interactions energy: -149.463
where: short stacking energy: -60.632
Base-Backbone interact. energy: 0.187
local terms energy: -75.513759
where:
bonds (distance) C4'-P energy: -12.578
bonds (distance) P-C4' energy: -17.757
flat angles C4'-P-C4' energy: -17.168
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -16.061
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: 3, replica: 4
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -203.391427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.391427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.141070 (E_RNA)
where:
Base-Base interactions energy: -127.458
where: short stacking energy: -50.648
Base-Backbone interact. energy: -0.047
local terms energy: -76.958853
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -15.932
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -204.360003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.360003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.536179 (E_RNA)
where:
Base-Base interactions energy: -135.499
where: short stacking energy: -60.276
Base-Backbone interact. energy: 0.700
local terms energy: -70.736491
where:
bonds (distance) C4'-P energy: -12.214
bonds (distance) P-C4' energy: -17.948
flat angles C4'-P-C4' energy: -14.817
flat angles P-C4'-P energy: -8.861
tors. eta vs tors. theta energy: -16.896
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -189.490364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.490364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.816252 (E_RNA)
where:
Base-Base interactions energy: -128.865
where: short stacking energy: -49.209
Base-Backbone interact. energy: -0.547
local terms energy: -60.404968
where:
bonds (distance) C4'-P energy: -15.070
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -10.858
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -10.470
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -165.418182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.418182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.468838 (E_RNA)
where:
Base-Base interactions energy: -104.474
where: short stacking energy: -41.676
Base-Backbone interact. energy: -0.938
local terms energy: -66.056548
where:
bonds (distance) C4'-P energy: -15.657
bonds (distance) P-C4' energy: -16.277
flat angles C4'-P-C4' energy: -14.077
flat angles P-C4'-P energy: -9.313
tors. eta vs tors. theta energy: -10.733
Dist. restrs. and SS energy: 6.051 (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: 6
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -167.867041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.867041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.659794 (E_RNA)
where:
Base-Base interactions energy: -110.828
where: short stacking energy: -36.296
Base-Backbone interact. energy: -0.500
local terms energy: -58.196387
where:
bonds (distance) C4'-P energy: -14.257
bonds (distance) P-C4' energy: -15.827
flat angles C4'-P-C4' energy: -12.982
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -5.928
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -144.283410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.747513 (E_RNA)
where:
Base-Base interactions energy: -91.520
where: short stacking energy: -28.833
Base-Backbone interact. energy: -0.973
local terms energy: -60.255386
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -6.273
tors. eta vs tors. theta energy: -2.993
Dist. restrs. and SS energy: 8.464 (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: 8
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -240.573131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.573131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.739409 (E_RNA)
where:
Base-Base interactions energy: -155.871
where: short stacking energy: -68.518
Base-Backbone interact. energy: -0.328
local terms energy: -84.540053
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -19.651
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -216.381294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.381294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.584181 (E_RNA)
where:
Base-Base interactions energy: -145.162
where: short stacking energy: -56.655
Base-Backbone interact. energy: -0.059
local terms energy: -71.363191
where:
bonds (distance) C4'-P energy: -12.588
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -13.243
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: 1
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -228.025686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.025686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.284329 (E_RNA)
where:
Base-Base interactions energy: -148.506
where: short stacking energy: -63.299
Base-Backbone interact. energy: -0.176
local terms energy: -79.602549
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -17.795
flat angles C4'-P-C4' energy: -16.026
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -18.002
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -190.784360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.784360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.393169 (E_RNA)
where:
Base-Base interactions energy: -122.374
where: short stacking energy: -43.244
Base-Backbone interact. energy: -0.171
local terms energy: -68.847723
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -10.430
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -200.946365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.946365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.297491 (E_RNA)
where:
Base-Base interactions energy: -126.984
where: short stacking energy: -42.881
Base-Backbone interact. energy: -0.294
local terms energy: -74.019386
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -16.541
flat angles P-C4'-P energy: -8.516
tors. eta vs tors. theta energy: -9.338
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: 6
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -166.865506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.865506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.370893 (E_RNA)
where:
Base-Base interactions energy: -109.463
where: short stacking energy: -36.182
Base-Backbone interact. energy: -0.658
local terms energy: -57.578119
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -13.425
flat angles C4'-P-C4' energy: -14.201
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -5.449
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -149.325772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.325772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.688189 (E_RNA)
where:
Base-Base interactions energy: -97.591
where: short stacking energy: -32.325
Base-Backbone interact. energy: 0.122
local terms energy: -55.218734
where:
bonds (distance) C4'-P energy: -8.774
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -13.866
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -6.183
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -150.821864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.821864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.482726 (E_RNA)
where:
Base-Base interactions energy: -95.051
where: short stacking energy: -34.679
Base-Backbone interact. energy: -0.316
local terms energy: -61.115944
where:
bonds (distance) C4'-P energy: -15.039
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -17.494
flat angles P-C4'-P energy: -8.415
tors. eta vs tors. theta energy: -2.721
Dist. restrs. and SS energy: 5.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -230.980151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.980151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.676751 (E_RNA)
where:
Base-Base interactions energy: -149.436
where: short stacking energy: -61.943
Base-Backbone interact. energy: -0.102
local terms energy: -82.138759
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -16.606
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -18.194
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -236.968242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.968242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.700815 (E_RNA)
where:
Base-Base interactions energy: -158.338
where: short stacking energy: -73.099
Base-Backbone interact. energy: -0.386
local terms energy: -79.131280
where:
bonds (distance) C4'-P energy: -12.160
bonds (distance) P-C4' energy: -15.089
flat angles C4'-P-C4' energy: -20.360
flat angles P-C4'-P energy: -10.453
tors. eta vs tors. theta energy: -21.068
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -196.734061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.734061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.106567 (E_RNA)
where:
Base-Base interactions energy: -130.221
where: short stacking energy: -48.615
Base-Backbone interact. energy: -0.256
local terms energy: -66.629523
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -15.121
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -10.517
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: 1
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -203.898652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.462179 (E_RNA)
where:
Base-Base interactions energy: -125.533
where: short stacking energy: -47.888
Base-Backbone interact. energy: -0.384
local terms energy: -78.544266
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -18.111
flat angles C4'-P-C4' energy: -18.432
flat angles P-C4'-P energy: -11.325
tors. eta vs tors. theta energy: -12.587
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -189.303072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.303072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.833828 (E_RNA)
where:
Base-Base interactions energy: -124.333
where: short stacking energy: -45.236
Base-Backbone interact. energy: -0.226
local terms energy: -65.275585
where:
bonds (distance) C4'-P energy: -10.937
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -12.975
flat angles P-C4'-P energy: -9.738
tors. eta vs tors. theta energy: -12.000
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -188.381598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.381598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.815309 (E_RNA)
where:
Base-Base interactions energy: -121.655
where: short stacking energy: -49.775
Base-Backbone interact. energy: -0.720
local terms energy: -66.439785
where:
bonds (distance) C4'-P energy: -10.787
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -9.608
tors. eta vs tors. theta energy: -10.993
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -139.858147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.858147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.380477 (E_RNA)
where:
Base-Base interactions energy: -83.793
where: short stacking energy: -33.806
Base-Backbone interact. energy: -0.162
local terms energy: -58.425279
where:
bonds (distance) C4'-P energy: -13.100
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -12.555
flat angles P-C4'-P energy: -10.458
tors. eta vs tors. theta energy: -4.181
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -127.381716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.381716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.077144 (E_RNA)
where:
Base-Base interactions energy: -73.659
where: short stacking energy: -25.069
Base-Backbone interact. energy: 0.142
local terms energy: -58.641493
where:
bonds (distance) C4'-P energy: -12.877
bonds (distance) P-C4' energy: -18.633
flat angles C4'-P-C4' energy: -11.830
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -4.920
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -220.353086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.353086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.571017 (E_RNA)
where:
Base-Base interactions energy: -139.968
where: short stacking energy: -54.397
Base-Backbone interact. energy: -0.143
local terms energy: -80.460698
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -16.953
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -17.375
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: 2, replica: 8
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -236.724698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.724698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.002245 (E_RNA)
where:
Base-Base interactions energy: -158.067
where: short stacking energy: -75.482
Base-Backbone interact. energy: -0.077
local terms energy: -78.858423
where:
bonds (distance) C4'-P energy: -10.268
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -21.067
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -206.075701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.075701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.307708 (E_RNA)
where:
Base-Base interactions energy: -133.313
where: short stacking energy: -51.478
Base-Backbone interact. energy: -0.456
local terms energy: -72.538142
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -18.266
flat angles C4'-P-C4' energy: -16.499
flat angles P-C4'-P energy: -7.913
tors. eta vs tors. theta energy: -9.292
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -195.296408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.296408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.910559 (E_RNA)
where:
Base-Base interactions energy: -130.197
where: short stacking energy: -52.409
Base-Backbone interact. energy: -0.303
local terms energy: -65.409994
where:
bonds (distance) C4'-P energy: -14.180
bonds (distance) P-C4' energy: -13.054
flat angles C4'-P-C4' energy: -17.506
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -8.671
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -186.491313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.491313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.264736 (E_RNA)
where:
Base-Base interactions energy: -126.792
where: short stacking energy: -48.428
Base-Backbone interact. energy: -0.171
local terms energy: -60.302136
where:
bonds (distance) C4'-P energy: -11.367
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -14.775
flat angles P-C4'-P energy: -5.673
tors. eta vs tors. theta energy: -9.534
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -182.572402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.572402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.912576 (E_RNA)
where:
Base-Base interactions energy: -122.760
where: short stacking energy: -44.030
Base-Backbone interact. energy: -0.481
local terms energy: -59.874257
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -14.348
flat angles C4'-P-C4' energy: -7.919
flat angles P-C4'-P energy: -10.633
tors. eta vs tors. theta energy: -10.657
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -172.574928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.574928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.245151 (E_RNA)
where:
Base-Base interactions energy: -104.679
where: short stacking energy: -41.336
Base-Backbone interact. energy: 0.601
local terms energy: -69.167861
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -13.268
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -10.768
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -142.613869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.613869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.004876 (E_RNA)
where:
Base-Base interactions energy: -93.097
where: short stacking energy: -27.720
Base-Backbone interact. energy: -0.766
local terms energy: -52.350739
where:
bonds (distance) C4'-P energy: -8.764
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -13.055
flat angles P-C4'-P energy: -4.302
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -239.049045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.049045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.086662 (E_RNA)
where:
Base-Base interactions energy: -153.852
where: short stacking energy: -65.815
Base-Backbone interact. energy: -0.396
local terms energy: -84.838397
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -17.721
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: 256
Temperature: 0.964286
Total energy: -216.565932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.565932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.647888 (E_RNA)
where:
Base-Base interactions energy: -142.027
where: short stacking energy: -59.028
Base-Backbone interact. energy: -0.186
local terms energy: -74.434458
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -12.363
flat angles C4'-P-C4' energy: -16.909
flat angles P-C4'-P energy: -9.316
tors. eta vs tors. theta energy: -18.412
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: 5
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -199.899414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.899414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.679299 (E_RNA)
where:
Base-Base interactions energy: -135.662
where: short stacking energy: -55.611
Base-Backbone interact. energy: -0.526
local terms energy: -64.491789
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -9.558
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -189.359692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.359692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.435822 (E_RNA)
where:
Base-Base interactions energy: -137.007
where: short stacking energy: -54.535
Base-Backbone interact. energy: -0.140
local terms energy: -52.988204
where:
bonds (distance) C4'-P energy: -13.722
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -12.627
flat angles P-C4'-P energy: -8.096
tors. eta vs tors. theta energy: -5.863
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -175.372960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.372960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.055447 (E_RNA)
where:
Base-Base interactions energy: -115.935
where: short stacking energy: -38.655
Base-Backbone interact. energy: -0.338
local terms energy: -59.782009
where:
bonds (distance) C4'-P energy: -11.163
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -14.270
flat angles P-C4'-P energy: -8.045
tors. eta vs tors. theta energy: -8.512
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. 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: -193.163340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.163340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.799098 (E_RNA)
where:
Base-Base interactions energy: -131.481
where: short stacking energy: -49.156
Base-Backbone interact. energy: 0.016
local terms energy: -62.433672
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -11.138
flat angles C4'-P-C4' energy: -13.562
flat angles P-C4'-P energy: -9.497
tors. eta vs tors. theta energy: -16.519
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -188.498949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.498949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.846017 (E_RNA)
where:
Base-Base interactions energy: -128.887
where: short stacking energy: -55.175
Base-Backbone interact. energy: -0.353
local terms energy: -59.606323
where:
bonds (distance) C4'-P energy: -12.365
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -9.409
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -12.712
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -132.472198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.472198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.714583 (E_RNA)
where:
Base-Base interactions energy: -77.852
where: short stacking energy: -31.320
Base-Backbone interact. energy: -0.606
local terms energy: -63.723909
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -14.291
flat angles P-C4'-P energy: -5.792
tors. eta vs tors. theta energy: -9.241
Dist. restrs. and SS energy: 8.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -236.869490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.869490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.061540 (E_RNA)
where:
Base-Base interactions energy: -157.595
where: short stacking energy: -70.808
Base-Backbone interact. energy: -0.418
local terms energy: -79.047810
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -21.661
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -203.466903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.907696 (E_RNA)
where:
Base-Base interactions energy: -129.131
where: short stacking energy: -44.777
Base-Backbone interact. energy: -0.512
local terms energy: -74.265427
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -13.799
flat angles P-C4'-P energy: -10.897
tors. eta vs tors. theta energy: -12.925
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: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -223.494651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.644448 (E_RNA)
where:
Base-Base interactions energy: -152.438
where: short stacking energy: -64.799
Base-Backbone interact. energy: -0.006
local terms energy: -71.200247
where:
bonds (distance) C4'-P energy: -13.529
bonds (distance) P-C4' energy: -15.681
flat angles C4'-P-C4' energy: -18.739
flat angles P-C4'-P energy: -9.344
tors. eta vs tors. theta energy: -13.907
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -202.110016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.110016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.234217 (E_RNA)
where:
Base-Base interactions energy: -137.851
where: short stacking energy: -53.136
Base-Backbone interact. energy: -0.201
local terms energy: -64.181847
where:
bonds (distance) C4'-P energy: -11.116
bonds (distance) P-C4' energy: -16.072
flat angles C4'-P-C4' energy: -14.125
flat angles P-C4'-P energy: -12.801
tors. eta vs tors. theta energy: -10.068
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -178.077928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.077928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.857142 (E_RNA)
where:
Base-Base interactions energy: -120.270
where: short stacking energy: -38.315
Base-Backbone interact. energy: -0.455
local terms energy: -58.131792
where:
bonds (distance) C4'-P energy: -9.765
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -11.415
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -6.769
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -189.263740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.263740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.816186 (E_RNA)
where:
Base-Base interactions energy: -121.787
where: short stacking energy: -42.249
Base-Backbone interact. energy: -0.251
local terms energy: -68.391151
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -14.684
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -11.796
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -167.663820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.663820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.306278 (E_RNA)
where:
Base-Base interactions energy: -113.499
where: short stacking energy: -40.553
Base-Backbone interact. energy: -0.105
local terms energy: -54.701754
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -8.859
flat angles C4'-P-C4' energy: -15.783
flat angles P-C4'-P energy: -5.444
tors. eta vs tors. theta energy: -9.545
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -138.792297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.421421 (E_RNA)
where:
Base-Base interactions energy: -94.560
where: short stacking energy: -38.724
Base-Backbone interact. energy: -0.067
local terms energy: -52.223574
where:
bonds (distance) C4'-P energy: -10.294
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -11.979
flat angles P-C4'-P energy: -6.045
tors. eta vs tors. theta energy: -8.158
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -240.216550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.216550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.570720 (E_RNA)
where:
Base-Base interactions energy: -160.133
where: short stacking energy: -73.236
Base-Backbone interact. energy: -0.186
local terms energy: -80.252226
where:
bonds (distance) C4'-P energy: -13.549
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -19.336
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: 2, replica: 5
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -221.380453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.380453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.436247 (E_RNA)
where:
Base-Base interactions energy: -144.872
where: short stacking energy: -57.230
Base-Backbone interact. energy: -0.398
local terms energy: -76.166188
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -16.675
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -11.839
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -187.795423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.795423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.080503 (E_RNA)
where:
Base-Base interactions energy: -122.977
where: short stacking energy: -45.449
Base-Backbone interact. energy: -0.358
local terms energy: -64.745397
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -13.459
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -7.741
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: 4
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -200.701929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.701929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.224031 (E_RNA)
where:
Base-Base interactions energy: -125.533
where: short stacking energy: -51.988
Base-Backbone interact. energy: -0.065
local terms energy: -75.625298
where:
bonds (distance) C4'-P energy: -12.397
bonds (distance) P-C4' energy: -20.205
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -9.242
tors. eta vs tors. theta energy: -14.287
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -191.359571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.359571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.242293 (E_RNA)
where:
Base-Base interactions energy: -131.073
where: short stacking energy: -44.346
Base-Backbone interact. energy: -0.314
local terms energy: -60.855015
where:
bonds (distance) C4'-P energy: -14.593
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -10.994
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -6.222
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -175.274699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.004478 (E_RNA)
where:
Base-Base interactions energy: -115.659
where: short stacking energy: -37.465
Base-Backbone interact. energy: -0.543
local terms energy: -59.802599
where:
bonds (distance) C4'-P energy: -12.090
bonds (distance) P-C4' energy: -10.720
flat angles C4'-P-C4' energy: -15.196
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -10.715
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -136.522571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.829946 (E_RNA)
where:
Base-Base interactions energy: -90.654
where: short stacking energy: -31.290
Base-Backbone interact. energy: -0.310
local terms energy: -47.896207
where:
bonds (distance) C4'-P energy: -10.555
bonds (distance) P-C4' energy: -9.198
flat angles C4'-P-C4' energy: -11.802
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -5.667
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -171.474544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.474544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.709242 (E_RNA)
where:
Base-Base interactions energy: -124.308
where: short stacking energy: -39.783
Base-Backbone interact. energy: 0.774
local terms energy: -50.175020
where:
bonds (distance) C4'-P energy: -9.455
bonds (distance) P-C4' energy: -18.446
flat angles C4'-P-C4' energy: -12.455
flat angles P-C4'-P energy: -6.938
tors. eta vs tors. theta energy: -2.881
Dist. restrs. and SS energy: 2.235 (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: 259
Temperature: 0.900000
Total energy: -243.611609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.611609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.737332 (E_RNA)
where:
Base-Base interactions energy: -158.779
where: short stacking energy: -71.864
Base-Backbone interact. energy: -0.544
local terms energy: -84.414306
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -19.232
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -205.088744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.088744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.248939 (E_RNA)
where:
Base-Base interactions energy: -137.550
where: short stacking energy: -52.191
Base-Backbone interact. energy: -0.439
local terms energy: -67.260149
where:
bonds (distance) C4'-P energy: -12.882
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -15.249
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -7.527
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: 259
Temperature: 1.028571
Total energy: -197.592571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.837640 (E_RNA)
where:
Base-Base interactions energy: -132.786
where: short stacking energy: -49.939
Base-Backbone interact. energy: 0.192
local terms energy: -65.834365
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -17.876
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -7.691
tors. eta vs tors. theta energy: -9.100
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -193.808695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.395200 (E_RNA)
where:
Base-Base interactions energy: -130.813
where: short stacking energy: -53.774
Base-Backbone interact. energy: 1.333
local terms energy: -64.915814
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -15.365
flat angles P-C4'-P energy: -5.597
tors. eta vs tors. theta energy: -9.607
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: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -175.348366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.310694 (E_RNA)
where:
Base-Base interactions energy: -109.076
where: short stacking energy: -43.642
Base-Backbone interact. energy: -0.648
local terms energy: -68.586781
where:
bonds (distance) C4'-P energy: -12.121
bonds (distance) P-C4' energy: -18.916
flat angles C4'-P-C4' energy: -16.522
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -5.850
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -182.051163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.051163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.609265 (E_RNA)
where:
Base-Base interactions energy: -119.666
where: short stacking energy: -44.291
Base-Backbone interact. energy: -0.309
local terms energy: -62.634764
where:
bonds (distance) C4'-P energy: -13.196
bonds (distance) P-C4' energy: -14.351
flat angles C4'-P-C4' energy: -14.366
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -10.906
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: 7, replica: 3
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -142.423697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.423697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.780953 (E_RNA)
where:
Base-Base interactions energy: -91.365
where: short stacking energy: -37.471
Base-Backbone interact. energy: -0.771
local terms energy: -53.645314
where:
bonds (distance) C4'-P energy: -9.342
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -12.426
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -5.542
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -190.355727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.392083 (E_RNA)
where:
Base-Base interactions energy: -132.614
where: short stacking energy: -50.909
Base-Backbone interact. energy: -0.241
local terms energy: -57.537483
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -13.351
flat angles P-C4'-P energy: -0.929
tors. eta vs tors. theta energy: -8.933
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: 260
Temperature: 0.900000
Total energy: -226.073214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.073214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.673794 (E_RNA)
where:
Base-Base interactions energy: -145.100
where: short stacking energy: -62.042
Base-Backbone interact. energy: -0.465
local terms energy: -81.108214
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -16.089
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -8.854
tors. eta vs tors. theta energy: -17.920
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: 2, replica: 5
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -220.838823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.838823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.906225 (E_RNA)
where:
Base-Base interactions energy: -146.825
where: short stacking energy: -59.835
Base-Backbone interact. energy: -0.276
local terms energy: -73.805365
where:
bonds (distance) C4'-P energy: -13.632
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -15.806
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -14.072
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: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -204.557640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.584226 (E_RNA)
where:
Base-Base interactions energy: -130.713
where: short stacking energy: -47.876
Base-Backbone interact. energy: -0.157
local terms energy: -73.714368
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -8.289
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -197.069551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.069551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.127579 (E_RNA)
where:
Base-Base interactions energy: -135.398
where: short stacking energy: -53.886
Base-Backbone interact. energy: -0.046
local terms energy: -61.683567
where:
bonds (distance) C4'-P energy: -10.615
bonds (distance) P-C4' energy: -14.845
flat angles C4'-P-C4' energy: -19.569
flat angles P-C4'-P energy: -6.947
tors. eta vs tors. theta energy: -9.707
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -180.055275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.899426 (E_RNA)
where:
Base-Base interactions energy: -127.438
where: short stacking energy: -48.265
Base-Backbone interact. energy: -0.668
local terms energy: -52.792725
where:
bonds (distance) C4'-P energy: -12.102
bonds (distance) P-C4' energy: -14.157
flat angles C4'-P-C4' energy: -13.692
flat angles P-C4'-P energy: -8.764
tors. eta vs tors. theta energy: -4.077
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -168.654392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.654392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.089901 (E_RNA)
where:
Base-Base interactions energy: -105.963
where: short stacking energy: -43.539
Base-Backbone interact. energy: -0.259
local terms energy: -66.468826
where:
bonds (distance) C4'-P energy: -15.503
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -15.219
flat angles P-C4'-P energy: -7.721
tors. eta vs tors. theta energy: -9.151
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -179.169102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.169102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.354303 (E_RNA)
where:
Base-Base interactions energy: -109.768
where: short stacking energy: -34.491
Base-Backbone interact. energy: 0.035
local terms energy: -70.621075
where:
bonds (distance) C4'-P energy: -16.990
bonds (distance) P-C4' energy: -16.449
flat angles C4'-P-C4' energy: -14.045
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -10.050
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -108.664964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.664964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.906758 (E_RNA)
where:
Base-Base interactions energy: -68.167
where: short stacking energy: -24.686
Base-Backbone interact. energy: 3.072
local terms energy: -46.811776
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -9.194
flat angles C4'-P-C4' energy: -15.537
flat angles P-C4'-P energy: -9.733
tors. eta vs tors. theta energy: -0.327
Dist. restrs. and SS energy: 3.242 (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: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -246.106382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.106382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.820145 (E_RNA)
where:
Base-Base interactions energy: -161.222
where: short stacking energy: -69.792
Base-Backbone interact. energy: -0.378
local terms energy: -85.219912
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -19.311
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -18.683
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -224.409995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.409995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.641142 (E_RNA)
where:
Base-Base interactions energy: -156.094
where: short stacking energy: -68.964
Base-Backbone interact. energy: -0.264
local terms energy: -68.283711
where:
bonds (distance) C4'-P energy: -11.877
bonds (distance) P-C4' energy: -15.123
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -13.066
tors. eta vs tors. theta energy: -12.452
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -210.818783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.818783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.914336 (E_RNA)
where:
Base-Base interactions energy: -143.574
where: short stacking energy: -56.795
Base-Backbone interact. energy: -0.195
local terms energy: -67.145457
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -14.042
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -11.243
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -198.529758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.529758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.671521 (E_RNA)
where:
Base-Base interactions energy: -132.768
where: short stacking energy: -48.836
Base-Backbone interact. energy: -0.104
local terms energy: -65.799959
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -13.092
flat angles P-C4'-P energy: -8.019
tors. eta vs tors. theta energy: -10.510
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -185.215252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.496436 (E_RNA)
where:
Base-Base interactions energy: -123.863
where: short stacking energy: -48.128
Base-Backbone interact. energy: -0.802
local terms energy: -60.831664
where:
bonds (distance) C4'-P energy: -11.750
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -7.998
flat angles P-C4'-P energy: -14.478
tors. eta vs tors. theta energy: -10.048
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: 6, replica: 7
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -176.152062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.152062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.650861 (E_RNA)
where:
Base-Base interactions energy: -121.935
where: short stacking energy: -43.479
Base-Backbone interact. energy: 0.117
local terms energy: -54.832840
where:
bonds (distance) C4'-P energy: -14.646
bonds (distance) P-C4' energy: -15.334
flat angles C4'-P-C4' energy: -12.743
flat angles P-C4'-P energy: -2.180
tors. eta vs tors. theta energy: -9.930
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -178.805277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.805277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.011844 (E_RNA)
where:
Base-Base interactions energy: -111.514
where: short stacking energy: -44.124
Base-Backbone interact. energy: 0.065
local terms energy: -68.563107
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -12.717
flat angles C4'-P-C4' energy: -14.050
flat angles P-C4'-P energy: -10.607
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -84.957139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.957139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.862760 (E_RNA)
where:
Base-Base interactions energy: -60.395
where: short stacking energy: -15.331
Base-Backbone interact. energy: -0.734
local terms energy: -36.771078
where:
bonds (distance) C4'-P energy: -8.256
bonds (distance) P-C4' energy: -11.700
flat angles C4'-P-C4' energy: -9.980
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: 2.984
Dist. restrs. and SS energy: 11.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -233.552917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.552917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.796572 (E_RNA)
where:
Base-Base interactions energy: -157.935
where: short stacking energy: -67.791
Base-Backbone interact. energy: 0.928
local terms energy: -78.060578
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -19.665
flat angles C4'-P-C4' energy: -16.036
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -15.870
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -232.248023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.248023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.374721 (E_RNA)
where:
Base-Base interactions energy: -155.550
where: short stacking energy: -72.301
Base-Backbone interact. energy: -0.071
local terms energy: -76.753711
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -16.307
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -14.385
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: 4
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -207.113397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.373764 (E_RNA)
where:
Base-Base interactions energy: -141.023
where: short stacking energy: -57.525
Base-Backbone interact. energy: -0.139
local terms energy: -67.211843
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -14.896
flat angles C4'-P-C4' energy: -16.951
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -12.928
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -210.499488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.499488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.729441 (E_RNA)
where:
Base-Base interactions energy: -138.444
where: short stacking energy: -61.121
Base-Backbone interact. energy: -0.144
local terms energy: -72.141528
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -13.640
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -11.092
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -193.301369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.301369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.495616 (E_RNA)
where:
Base-Base interactions energy: -133.454
where: short stacking energy: -48.300
Base-Backbone interact. energy: -0.466
local terms energy: -59.575675
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -7.049
flat angles C4'-P-C4' energy: -16.598
flat angles P-C4'-P energy: -11.231
tors. eta vs tors. theta energy: -8.014
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -183.865971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.865971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.002338 (E_RNA)
where:
Base-Base interactions energy: -114.588
where: short stacking energy: -36.790
Base-Backbone interact. energy: -0.847
local terms energy: -68.566634
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -18.440
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: -8.594
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -161.138150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.138150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.130914 (E_RNA)
where:
Base-Base interactions energy: -108.099
where: short stacking energy: -34.731
Base-Backbone interact. energy: -1.658
local terms energy: -54.374032
where:
bonds (distance) C4'-P energy: -13.884
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -12.980
flat angles P-C4'-P energy: -2.595
tors. eta vs tors. theta energy: -9.262
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -83.918253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.918253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.352335 (E_RNA)
where:
Base-Base interactions energy: -53.707
where: short stacking energy: -31.425
Base-Backbone interact. energy: 1.650
local terms energy: -44.410251
where:
bonds (distance) C4'-P energy: -8.965
bonds (distance) P-C4' energy: -17.397
flat angles C4'-P-C4' energy: -9.846
flat angles P-C4'-P energy: -7.815
tors. eta vs tors. theta energy: -0.388
Dist. restrs. and SS energy: 11.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -235.306062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.306062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.324327 (E_RNA)
where:
Base-Base interactions energy: -151.980
where: short stacking energy: -69.234
Base-Backbone interact. energy: -0.510
local terms energy: -86.440048
where:
bonds (distance) C4'-P energy: -18.465
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -16.430
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -19.306
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -213.624057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.624057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.759808 (E_RNA)
where:
Base-Base interactions energy: -139.494
where: short stacking energy: -55.521
Base-Backbone interact. energy: -0.286
local terms energy: -73.979638
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -14.947
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -12.647
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -214.083219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.083219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.518946 (E_RNA)
where:
Base-Base interactions energy: -145.387
where: short stacking energy: -63.750
Base-Backbone interact. energy: -0.325
local terms energy: -68.807108
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -12.161
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -12.699
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: 4, replica: 6
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -198.468282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.468282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.920588 (E_RNA)
where:
Base-Base interactions energy: -132.154
where: short stacking energy: -49.945
Base-Backbone interact. energy: -0.407
local terms energy: -66.747448
where:
bonds (distance) C4'-P energy: -11.904
bonds (distance) P-C4' energy: -18.950
flat angles C4'-P-C4' energy: -14.947
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -8.941
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -188.127101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.127101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.576170 (E_RNA)
where:
Base-Base interactions energy: -120.382
where: short stacking energy: -45.760
Base-Backbone interact. energy: -0.083
local terms energy: -68.110814
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -14.816
tors. eta vs tors. theta energy: -7.018
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -168.108369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.108369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.597310 (E_RNA)
where:
Base-Base interactions energy: -106.381
where: short stacking energy: -32.774
Base-Backbone interact. energy: -0.768
local terms energy: -61.447521
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -7.821
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -4.279
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -161.899943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.789331 (E_RNA)
where:
Base-Base interactions energy: -115.468
where: short stacking energy: -37.576
Base-Backbone interact. energy: -0.749
local terms energy: -46.572073
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -12.893
flat angles C4'-P-C4' energy: -8.051
flat angles P-C4'-P energy: -7.978
tors. eta vs tors. theta energy: -5.195
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -96.231244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.231244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.700007 (E_RNA)
where:
Base-Base interactions energy: -62.071
where: short stacking energy: -25.550
Base-Backbone interact. energy: 1.726
local terms energy: -44.355270
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -8.230
flat angles P-C4'-P energy: -1.308
tors. eta vs tors. theta energy: -1.357
Dist. restrs. and SS energy: 8.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -238.139992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.139992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.316478 (E_RNA)
where:
Base-Base interactions energy: -152.475
where: short stacking energy: -67.386
Base-Backbone interact. energy: -0.438
local terms energy: -88.426090
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -17.884
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -19.016
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -213.650156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.650156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.760304 (E_RNA)
where:
Base-Base interactions energy: -140.986
where: short stacking energy: -55.420
Base-Backbone interact. energy: -0.312
local terms energy: -72.462191
where:
bonds (distance) C4'-P energy: -9.165
bonds (distance) P-C4' energy: -19.994
flat angles C4'-P-C4' energy: -16.984
flat angles P-C4'-P energy: -12.819
tors. eta vs tors. theta energy: -13.501
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: 6
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -197.211889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.211889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.104788 (E_RNA)
where:
Base-Base interactions energy: -129.696
where: short stacking energy: -48.937
Base-Backbone interact. energy: -0.101
local terms energy: -69.307523
where:
bonds (distance) C4'-P energy: -16.753
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -12.556
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -9.683
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. 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: -207.388192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.388192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.568402 (E_RNA)
where:
Base-Base interactions energy: -143.603
where: short stacking energy: -58.250
Base-Backbone interact. energy: -0.196
local terms energy: -63.769332
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -12.838
flat angles C4'-P-C4' energy: -14.649
flat angles P-C4'-P energy: -5.489
tors. eta vs tors. theta energy: -15.664
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: 264
Temperature: 1.157143
Total energy: -189.840581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.840581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.312651 (E_RNA)
where:
Base-Base interactions energy: -123.455
where: short stacking energy: -52.913
Base-Backbone interact. energy: -0.296
local terms energy: -66.746833
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -15.233
flat angles C4'-P-C4' energy: -10.394
flat angles P-C4'-P energy: -14.064
tors. eta vs tors. theta energy: -8.727
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -173.540321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.540321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.066813 (E_RNA)
where:
Base-Base interactions energy: -121.524
where: short stacking energy: -41.208
Base-Backbone interact. energy: -0.553
local terms energy: -55.106886
where:
bonds (distance) C4'-P energy: -9.480
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -6.804
tors. eta vs tors. theta energy: -6.108
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -167.737218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.737218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.335672 (E_RNA)
where:
Base-Base interactions energy: -113.238
where: short stacking energy: -35.691
Base-Backbone interact. energy: 0.218
local terms energy: -55.542461
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -8.290
flat angles P-C4'-P energy: -9.380
tors. eta vs tors. theta energy: -5.239
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -83.421777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.421777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.353972 (E_RNA)
where:
Base-Base interactions energy: -45.506
where: short stacking energy: -15.617
Base-Backbone interact. energy: -0.573
local terms energy: -51.726298
where:
bonds (distance) C4'-P energy: -12.692
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -13.160
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -1.752
Dist. restrs. and SS energy: 13.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -238.296442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.296442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.666704 (E_RNA)
where:
Base-Base interactions energy: -161.799
where: short stacking energy: -72.763
Base-Backbone interact. energy: -0.475
local terms energy: -78.221878
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -14.259
tors. eta vs tors. theta energy: -17.339
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -202.812011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.812011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.928549 (E_RNA)
where:
Base-Base interactions energy: -135.527
where: short stacking energy: -54.711
Base-Backbone interact. energy: -0.560
local terms energy: -67.840925
where:
bonds (distance) C4'-P energy: -15.720
bonds (distance) P-C4' energy: -15.477
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -10.297
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -207.017425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.017425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.567772 (E_RNA)
where:
Base-Base interactions energy: -139.222
where: short stacking energy: -52.954
Base-Backbone interact. energy: -0.229
local terms energy: -68.117061
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -11.711
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -12.091
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -208.189540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.189540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.478336 (E_RNA)
where:
Base-Base interactions energy: -145.493
where: short stacking energy: -61.090
Base-Backbone interact. energy: -0.390
local terms energy: -62.595044
where:
bonds (distance) C4'-P energy: -9.222
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -14.113
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -12.227
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -198.398593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.398593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.928179 (E_RNA)
where:
Base-Base interactions energy: -132.316
where: short stacking energy: -53.254
Base-Backbone interact. energy: -0.123
local terms energy: -66.488397
where:
bonds (distance) C4'-P energy: -9.587
bonds (distance) P-C4' energy: -15.748
flat angles C4'-P-C4' energy: -17.019
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: -12.530
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: 6, replica: 7
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -163.540015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.540015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.264325 (E_RNA)
where:
Base-Base interactions energy: -106.275
where: short stacking energy: -38.977
Base-Backbone interact. energy: -0.398
local terms energy: -59.164601
where:
bonds (distance) C4'-P energy: -8.467
bonds (distance) P-C4' energy: -16.395
flat angles C4'-P-C4' energy: -14.427
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -8.199
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -173.807138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.807138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.816105 (E_RNA)
where:
Base-Base interactions energy: -111.653
where: short stacking energy: -44.035
Base-Backbone interact. energy: 0.737
local terms energy: -64.600794
where:
bonds (distance) C4'-P energy: -11.569
bonds (distance) P-C4' energy: -16.528
flat angles C4'-P-C4' energy: -13.504
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -10.319
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -75.429538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.429538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.507417 (E_RNA)
where:
Base-Base interactions energy: -34.496
where: short stacking energy: -14.763
Base-Backbone interact. energy: -0.604
local terms energy: -57.949151
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -10.681
tors. eta vs tors. theta energy: 0.240
Dist. restrs. and SS energy: 14.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.541 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -225.949164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.124747 (E_RNA)
where:
Base-Base interactions energy: -148.197
where: short stacking energy: -59.618
Base-Backbone interact. energy: -0.279
local terms energy: -79.182449
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -20.205
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -6.823
tors. eta vs tors. theta energy: -16.158
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -205.350560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.350560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.873269 (E_RNA)
where:
Base-Base interactions energy: -133.828
where: short stacking energy: -53.102
Base-Backbone interact. energy: -0.164
local terms energy: -71.881505
where:
bonds (distance) C4'-P energy: -13.738
bonds (distance) P-C4' energy: -15.940
flat angles C4'-P-C4' energy: -16.000
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -13.278
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -222.205057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.205057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.544598 (E_RNA)
where:
Base-Base interactions energy: -152.404
where: short stacking energy: -66.912
Base-Backbone interact. energy: 0.175
local terms energy: -70.315136
where:
bonds (distance) C4'-P energy: -13.094
bonds (distance) P-C4' energy: -13.387
flat angles C4'-P-C4' energy: -16.636
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -14.349
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: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -199.802146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.802146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.974277 (E_RNA)
where:
Base-Base interactions energy: -135.146
where: short stacking energy: -49.685
Base-Backbone interact. energy: -0.325
local terms energy: -65.886998
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -16.028
flat angles P-C4'-P energy: -9.072
tors. eta vs tors. theta energy: -11.485
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -190.841135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.205699 (E_RNA)
where:
Base-Base interactions energy: -126.583
where: short stacking energy: -49.747
Base-Backbone interact. energy: -0.226
local terms energy: -64.760764
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -14.810
flat angles C4'-P-C4' energy: -13.689
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -9.864
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -187.766943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.030073 (E_RNA)
where:
Base-Base interactions energy: -127.504
where: short stacking energy: -50.566
Base-Backbone interact. energy: -0.101
local terms energy: -60.894381
where:
bonds (distance) C4'-P energy: -11.827
bonds (distance) P-C4' energy: -13.247
flat angles C4'-P-C4' energy: -12.439
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -12.294
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -173.143959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.025020 (E_RNA)
where:
Base-Base interactions energy: -114.979
where: short stacking energy: -39.186
Base-Backbone interact. energy: -0.876
local terms energy: -58.169962
where:
bonds (distance) C4'-P energy: -9.011
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -12.755
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -13.289
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -72.689042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.367402 (E_RNA)
where:
Base-Base interactions energy: -38.107
where: short stacking energy: 3.082
Base-Backbone interact. energy: -0.487
local terms energy: -41.021793
where:
bonds (distance) C4'-P energy: -13.760
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -10.116
flat angles P-C4'-P energy: -4.186
tors. eta vs tors. theta energy: 4.638
Dist. restrs. and SS energy: 6.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -224.692803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.692803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.955535 (E_RNA)
where:
Base-Base interactions energy: -145.210
where: short stacking energy: -62.156
Base-Backbone interact. energy: -0.140
local terms energy: -81.308086
where:
bonds (distance) C4'-P energy: -14.321
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -19.580
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -16.955
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -209.432810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.865724 (E_RNA)
where:
Base-Base interactions energy: -138.841
where: short stacking energy: -59.959
Base-Backbone interact. energy: -0.358
local terms energy: -70.875330
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -14.977
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: -13.181
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -207.236091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.236091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.512576 (E_RNA)
where:
Base-Base interactions energy: -136.503
where: short stacking energy: -55.727
Base-Backbone interact. energy: -0.219
local terms energy: -70.790793
where:
bonds (distance) C4'-P energy: -14.129
bonds (distance) P-C4' energy: -15.538
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -10.897
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -197.738916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.738916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.996515 (E_RNA)
where:
Base-Base interactions energy: -127.612
where: short stacking energy: -48.136
Base-Backbone interact. energy: -0.381
local terms energy: -71.004076
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -19.006
flat angles P-C4'-P energy: -6.876
tors. eta vs tors. theta energy: -12.876
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -185.755131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.755131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.523786 (E_RNA)
where:
Base-Base interactions energy: -119.506
where: short stacking energy: -42.663
Base-Backbone interact. energy: 1.664
local terms energy: -69.357625
where:
bonds (distance) C4'-P energy: -11.547
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -19.586
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -5.488
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -187.050821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.050821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.207944 (E_RNA)
where:
Base-Base interactions energy: -118.496
where: short stacking energy: -47.831
Base-Backbone interact. energy: -0.933
local terms energy: -70.779059
where:
bonds (distance) C4'-P energy: -13.083
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -17.583
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -12.603
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -180.654288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.654288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.694325 (E_RNA)
where:
Base-Base interactions energy: -125.682
where: short stacking energy: -46.280
Base-Backbone interact. energy: 0.706
local terms energy: -56.718089
where:
bonds (distance) C4'-P energy: -12.551
bonds (distance) P-C4' energy: -12.055
flat angles C4'-P-C4' energy: -11.659
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -9.122
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -93.185578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.185578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.322527 (E_RNA)
where:
Base-Base interactions energy: -60.562
where: short stacking energy: -28.352
Base-Backbone interact. energy: -0.254
local terms energy: -45.506497
where:
bonds (distance) C4'-P energy: -9.783
bonds (distance) P-C4' energy: -12.933
flat angles C4'-P-C4' energy: -13.635
flat angles P-C4'-P energy: -5.239
tors. eta vs tors. theta energy: -3.917
Dist. restrs. and SS energy: 13.137 (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: 268
Temperature: 0.900000
Total energy: -231.723642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.769231 (E_RNA)
where:
Base-Base interactions energy: -153.456
where: short stacking energy: -65.076
Base-Backbone interact. energy: -0.168
local terms energy: -78.243569
where:
bonds (distance) C4'-P energy: -14.545
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -14.789
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -16.579
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -210.996339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.996339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.246229 (E_RNA)
where:
Base-Base interactions energy: -135.047
where: short stacking energy: -47.983
Base-Backbone interact. energy: -0.365
local terms energy: -76.497847
where:
bonds (distance) C4'-P energy: -16.333
bonds (distance) P-C4' energy: -17.729
flat angles C4'-P-C4' energy: -12.871
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -13.812
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -212.687574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.687574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.097435 (E_RNA)
where:
Base-Base interactions energy: -142.263
where: short stacking energy: -57.552
Base-Backbone interact. energy: -0.255
local terms energy: -70.579972
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -15.412
flat angles C4'-P-C4' energy: -12.158
flat angles P-C4'-P energy: -14.454
tors. eta vs tors. theta energy: -12.392
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -203.826323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.826323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.589406 (E_RNA)
where:
Base-Base interactions energy: -133.675
where: short stacking energy: -52.934
Base-Backbone interact. energy: -0.292
local terms energy: -70.622646
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -12.219
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -13.975
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -175.919106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.786708 (E_RNA)
where:
Base-Base interactions energy: -122.707
where: short stacking energy: -49.837
Base-Backbone interact. energy: -0.616
local terms energy: -55.186227
where:
bonds (distance) C4'-P energy: -11.901
bonds (distance) P-C4' energy: -15.337
flat angles C4'-P-C4' energy: -12.952
flat angles P-C4'-P energy: -6.908
tors. eta vs tors. theta energy: -8.088
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -181.050225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.050225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.613968 (E_RNA)
where:
Base-Base interactions energy: -128.513
where: short stacking energy: -50.441
Base-Backbone interact. energy: -0.022
local terms energy: -57.078622
where:
bonds (distance) C4'-P energy: -12.247
bonds (distance) P-C4' energy: -10.422
flat angles C4'-P-C4' energy: -13.981
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -9.392
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -169.450191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.450191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.957503 (E_RNA)
where:
Base-Base interactions energy: -114.273
where: short stacking energy: -39.987
Base-Backbone interact. energy: -0.350
local terms energy: -55.334229
where:
bonds (distance) C4'-P energy: -7.842
bonds (distance) P-C4' energy: -13.162
flat angles C4'-P-C4' energy: -12.593
flat angles P-C4'-P energy: -7.933
tors. eta vs tors. theta energy: -13.804
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -127.619479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.619479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.167480 (E_RNA)
where:
Base-Base interactions energy: -79.144
where: short stacking energy: -21.804
Base-Backbone interact. energy: -0.112
local terms energy: -57.826435
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -4.049
tors. eta vs tors. theta energy: -7.969
Dist. restrs. and SS energy: 7.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -219.294424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.294424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.458224 (E_RNA)
where:
Base-Base interactions energy: -148.838
where: short stacking energy: -58.243
Base-Backbone interact. energy: 0.712
local terms energy: -71.804225
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -12.800
flat angles C4'-P-C4' energy: -21.138
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -210.481515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.600922 (E_RNA)
where:
Base-Base interactions energy: -137.106
where: short stacking energy: -54.029
Base-Backbone interact. energy: -0.173
local terms energy: -73.322082
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -16.623
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -14.480
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: 6
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -199.040020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.040020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.234553 (E_RNA)
where:
Base-Base interactions energy: -128.495
where: short stacking energy: -48.728
Base-Backbone interact. energy: -0.383
local terms energy: -70.356065
where:
bonds (distance) C4'-P energy: -14.811
bonds (distance) P-C4' energy: -14.732
flat angles C4'-P-C4' energy: -12.913
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -14.990
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -196.149935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.149935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.664606 (E_RNA)
where:
Base-Base interactions energy: -122.255
where: short stacking energy: -48.938
Base-Backbone interact. energy: -0.421
local terms energy: -74.625634
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -16.536
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -10.370
tors. eta vs tors. theta energy: -13.038
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -194.266833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.266833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.703959 (E_RNA)
where:
Base-Base interactions energy: -122.436
where: short stacking energy: -48.499
Base-Backbone interact. energy: -0.338
local terms energy: -71.929103
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -13.478
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -12.009
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: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -188.892887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.770613 (E_RNA)
where:
Base-Base interactions energy: -118.760
where: short stacking energy: -43.259
Base-Backbone interact. energy: -0.510
local terms energy: -70.501359
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -18.422
flat angles C4'-P-C4' energy: -17.318
flat angles P-C4'-P energy: -7.351
tors. eta vs tors. theta energy: -10.588
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -179.332538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.332538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.101230 (E_RNA)
where:
Base-Base interactions energy: -123.324
where: short stacking energy: -45.361
Base-Backbone interact. energy: 2.301
local terms energy: -59.078516
where:
bonds (distance) C4'-P energy: -8.257
bonds (distance) P-C4' energy: -18.579
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -9.621
tors. eta vs tors. theta energy: -8.890
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -152.247552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.247552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.765755 (E_RNA)
where:
Base-Base interactions energy: -97.226
where: short stacking energy: -37.200
Base-Backbone interact. energy: -0.324
local terms energy: -59.012437
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -12.361
flat angles C4'-P-C4' energy: -11.683
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -224.136219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.136219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.351155 (E_RNA)
where:
Base-Base interactions energy: -148.531
where: short stacking energy: -64.415
Base-Backbone interact. energy: -0.300
local terms energy: -75.520065
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -15.832
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -14.587
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: 4
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -224.641560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.641560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.748929 (E_RNA)
where:
Base-Base interactions energy: -140.081
where: short stacking energy: -57.781
Base-Backbone interact. energy: -0.092
local terms energy: -84.576467
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -17.321
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -16.606
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -209.135217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.411699 (E_RNA)
where:
Base-Base interactions energy: -134.363
where: short stacking energy: -53.419
Base-Backbone interact. energy: -0.201
local terms energy: -77.994094
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -18.911
flat angles C4'-P-C4' energy: -18.121
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -204.004372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.004372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.291405 (E_RNA)
where:
Base-Base interactions energy: -136.693
where: short stacking energy: -55.026
Base-Backbone interact. energy: -0.414
local terms energy: -67.760723
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -16.052
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -11.253
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -205.153993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.153993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.759658 (E_RNA)
where:
Base-Base interactions energy: -138.976
where: short stacking energy: -53.469
Base-Backbone interact. energy: -1.043
local terms energy: -65.740143
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -15.071
flat angles C4'-P-C4' energy: -13.945
flat angles P-C4'-P energy: -8.665
tors. eta vs tors. theta energy: -13.381
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: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -183.675562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.675562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.918862 (E_RNA)
where:
Base-Base interactions energy: -125.553
where: short stacking energy: -49.054
Base-Backbone interact. energy: 0.041
local terms energy: -59.407392
where:
bonds (distance) C4'-P energy: -9.992
bonds (distance) P-C4' energy: -14.076
flat angles C4'-P-C4' energy: -14.223
flat angles P-C4'-P energy: -11.367
tors. eta vs tors. theta energy: -9.749
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -155.337011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.337011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.700924 (E_RNA)
where:
Base-Base interactions energy: -103.282
where: short stacking energy: -43.723
Base-Backbone interact. energy: -0.380
local terms energy: -55.422497
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -12.579
flat angles C4'-P-C4' energy: -12.316
flat angles P-C4'-P energy: -6.912
tors. eta vs tors. theta energy: -8.714
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -156.683160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.683160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.909543 (E_RNA)
where:
Base-Base interactions energy: -110.148
where: short stacking energy: -38.675
Base-Backbone interact. energy: 0.555
local terms energy: -49.065562
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -10.232
flat angles C4'-P-C4' energy: -9.196
flat angles P-C4'-P energy: -4.605
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -230.754931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.788740 (E_RNA)
where:
Base-Base interactions energy: -155.099
where: short stacking energy: -67.230
Base-Backbone interact. energy: -0.166
local terms energy: -75.524500
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -17.508
flat angles C4'-P-C4' energy: -18.737
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -12.655
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: 271
Temperature: 0.964286
Total energy: -220.521288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.602641 (E_RNA)
where:
Base-Base interactions energy: -150.252
where: short stacking energy: -55.737
Base-Backbone interact. energy: 0.219
local terms energy: -73.326006
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -12.000
flat angles C4'-P-C4' energy: -16.290
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -13.161
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -226.518033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.518033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.130120 (E_RNA)
where:
Base-Base interactions energy: -147.940
where: short stacking energy: -63.873
Base-Backbone interact. energy: -0.189
local terms energy: -79.001059
where:
bonds (distance) C4'-P energy: -15.990
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -13.291
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -192.441740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.842295 (E_RNA)
where:
Base-Base interactions energy: -130.439
where: short stacking energy: -47.995
Base-Backbone interact. energy: -0.215
local terms energy: -62.842782
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -12.367
flat angles C4'-P-C4' energy: -10.207
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -12.594
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -181.255314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.255314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.091328 (E_RNA)
where:
Base-Base interactions energy: -121.728
where: short stacking energy: -44.803
Base-Backbone interact. energy: -0.325
local terms energy: -61.691696
where:
bonds (distance) C4'-P energy: -16.749
bonds (distance) P-C4' energy: -13.287
flat angles C4'-P-C4' energy: -13.012
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -7.682
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -186.839569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.839569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.874006 (E_RNA)
where:
Base-Base interactions energy: -119.894
where: short stacking energy: -43.938
Base-Backbone interact. energy: -0.308
local terms energy: -66.672233
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -16.949
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -10.608
tors. eta vs tors. theta energy: -7.702
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -125.561724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.561724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.916769 (E_RNA)
where:
Base-Base interactions energy: -85.892
where: short stacking energy: -36.934
Base-Backbone interact. energy: -0.225
local terms energy: -47.799856
where:
bonds (distance) C4'-P energy: -12.098
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -6.291
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -6.314
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -167.518022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.923561 (E_RNA)
where:
Base-Base interactions energy: -112.421
where: short stacking energy: -37.760
Base-Backbone interact. energy: -0.696
local terms energy: -55.806774
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -11.403
flat angles P-C4'-P energy: -8.552
tors. eta vs tors. theta energy: -7.514
Dist. restrs. and SS energy: 1.406 (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: 7
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -213.980216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.118306 (E_RNA)
where:
Base-Base interactions energy: -140.412
where: short stacking energy: -52.690
Base-Backbone interact. energy: -0.636
local terms energy: -74.122358
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -19.047
flat angles P-C4'-P energy: -8.722
tors. eta vs tors. theta energy: -14.008
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -217.812863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.812863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.888270 (E_RNA)
where:
Base-Base interactions energy: -147.247
where: short stacking energy: -61.425
Base-Backbone interact. energy: 0.582
local terms energy: -71.983582
where:
bonds (distance) C4'-P energy: -16.379
bonds (distance) P-C4' energy: -12.959
flat angles C4'-P-C4' energy: -19.246
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: -12.357
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -213.902063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.902063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.925292 (E_RNA)
where:
Base-Base interactions energy: -137.159
where: short stacking energy: -57.336
Base-Backbone interact. energy: -0.240
local terms energy: -76.526267
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -12.813
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -16.418
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -201.975185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.458203 (E_RNA)
where:
Base-Base interactions energy: -128.221
where: short stacking energy: -54.526
Base-Backbone interact. energy: -0.084
local terms energy: -75.153336
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -14.906
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -15.896
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. 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: -197.307767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.307767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.653392 (E_RNA)
where:
Base-Base interactions energy: -132.956
where: short stacking energy: -53.232
Base-Backbone interact. energy: -0.075
local terms energy: -64.622683
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -11.306
flat angles C4'-P-C4' energy: -10.571
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -13.214
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -176.111280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.111280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.646517 (E_RNA)
where:
Base-Base interactions energy: -123.523
where: short stacking energy: -48.976
Base-Backbone interact. energy: -0.153
local terms energy: -54.970546
where:
bonds (distance) C4'-P energy: -10.543
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -10.706
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -6.311
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -161.013195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.013195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.717679 (E_RNA)
where:
Base-Base interactions energy: -117.527
where: short stacking energy: -47.839
Base-Backbone interact. energy: -0.268
local terms energy: -45.923483
where:
bonds (distance) C4'-P energy: -5.396
bonds (distance) P-C4' energy: -12.156
flat angles C4'-P-C4' energy: -11.989
flat angles P-C4'-P energy: -5.902
tors. eta vs tors. theta energy: -10.481
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -125.911661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.708617 (E_RNA)
where:
Base-Base interactions energy: -75.777
where: short stacking energy: -25.985
Base-Backbone interact. energy: -1.870
local terms energy: -54.061892
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -14.121
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -5.375
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -225.536044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.536044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.715484 (E_RNA)
where:
Base-Base interactions energy: -150.717
where: short stacking energy: -59.124
Base-Backbone interact. energy: -0.961
local terms energy: -76.410035
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -16.774
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -13.473
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -221.648233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.648233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.928469 (E_RNA)
where:
Base-Base interactions energy: -141.522
where: short stacking energy: -60.043
Base-Backbone interact. energy: -0.324
local terms energy: -81.107264
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -18.222
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -214.624510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.624510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.836348 (E_RNA)
where:
Base-Base interactions energy: -149.528
where: short stacking energy: -60.494
Base-Backbone interact. energy: -0.118
local terms energy: -65.190652
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -9.058
flat angles P-C4'-P energy: -11.080
tors. eta vs tors. theta energy: -14.282
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -210.346940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.346940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.716472 (E_RNA)
where:
Base-Base interactions energy: -135.863
where: short stacking energy: -54.514
Base-Backbone interact. energy: -0.313
local terms energy: -74.540952
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -16.381
flat angles P-C4'-P energy: -9.904
tors. eta vs tors. theta energy: -13.905
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -162.267161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.267161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.547966 (E_RNA)
where:
Base-Base interactions energy: -104.207
where: short stacking energy: -37.806
Base-Backbone interact. energy: 0.278
local terms energy: -61.618516
where:
bonds (distance) C4'-P energy: -11.007
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -15.194
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -6.159
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -162.443641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.443641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.330111 (E_RNA)
where:
Base-Base interactions energy: -116.454
where: short stacking energy: -41.168
Base-Backbone interact. energy: -0.287
local terms energy: -46.588305
where:
bonds (distance) C4'-P energy: -7.086
bonds (distance) P-C4' energy: -15.620
flat angles C4'-P-C4' energy: -9.026
flat angles P-C4'-P energy: -7.875
tors. eta vs tors. theta energy: -6.981
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -164.675422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.675422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.966225 (E_RNA)
where:
Base-Base interactions energy: -108.766
where: short stacking energy: -37.026
Base-Backbone interact. energy: 0.108
local terms energy: -59.308364
where:
bonds (distance) C4'-P energy: -12.248
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -13.964
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -119.950162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.950162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.891822 (E_RNA)
where:
Base-Base interactions energy: -90.883
where: short stacking energy: -37.244
Base-Backbone interact. energy: -0.555
local terms energy: -32.453216
where:
bonds (distance) C4'-P energy: -10.793
bonds (distance) P-C4' energy: -3.557
flat angles C4'-P-C4' energy: -9.365
flat angles P-C4'-P energy: -1.086
tors. eta vs tors. theta energy: -7.653
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -229.818443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.818443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.273365 (E_RNA)
where:
Base-Base interactions energy: -155.126
where: short stacking energy: -68.582
Base-Backbone interact. energy: -0.631
local terms energy: -75.719790
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -16.311
flat angles C4'-P-C4' energy: -17.052
flat angles P-C4'-P energy: -10.704
tors. eta vs tors. theta energy: -17.219
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -225.174966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.174966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.361351 (E_RNA)
where:
Base-Base interactions energy: -147.461
where: short stacking energy: -64.254
Base-Backbone interact. energy: -0.550
local terms energy: -78.254401
where:
bonds (distance) C4'-P energy: -12.693
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -16.572
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -16.505
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -224.202580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.202580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.376730 (E_RNA)
where:
Base-Base interactions energy: -156.830
where: short stacking energy: -65.847
Base-Backbone interact. energy: -0.157
local terms energy: -68.256798
where:
bonds (distance) C4'-P energy: -14.455
bonds (distance) P-C4' energy: -13.909
flat angles C4'-P-C4' energy: -15.979
flat angles P-C4'-P energy: -6.048
tors. eta vs tors. theta energy: -17.866
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -205.550309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.550309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.863912 (E_RNA)
where:
Base-Base interactions energy: -131.669
where: short stacking energy: -53.824
Base-Backbone interact. energy: -0.395
local terms energy: -73.800547
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -16.792
flat angles C4'-P-C4' energy: -16.237
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: -12.148
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: 6
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -171.170939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.170939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.346999 (E_RNA)
where:
Base-Base interactions energy: -114.217
where: short stacking energy: -36.664
Base-Backbone interact. energy: -0.195
local terms energy: -56.935047
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -8.326
flat angles C4'-P-C4' energy: -12.917
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -9.390
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -176.349646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.353477 (E_RNA)
where:
Base-Base interactions energy: -114.178
where: short stacking energy: -42.486
Base-Backbone interact. energy: -0.072
local terms energy: -63.103047
where:
bonds (distance) C4'-P energy: -11.425
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -11.560
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -11.227
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -151.049926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.049926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.643819 (E_RNA)
where:
Base-Base interactions energy: -93.838
where: short stacking energy: -37.401
Base-Backbone interact. energy: -0.254
local terms energy: -64.803121
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -14.003
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -8.365
Dist. restrs. and SS energy: 7.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -167.272154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.272154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.936955 (E_RNA)
where:
Base-Base interactions energy: -119.022
where: short stacking energy: -47.035
Base-Backbone interact. energy: -0.537
local terms energy: -48.378654
where:
bonds (distance) C4'-P energy: -8.319
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -9.327
flat angles P-C4'-P energy: -3.064
tors. eta vs tors. theta energy: -13.430
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -239.657851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.657851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.758221 (E_RNA)
where:
Base-Base interactions energy: -156.018
where: short stacking energy: -65.883
Base-Backbone interact. energy: -0.427
local terms energy: -84.211913
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -17.684
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -19.240
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -232.809544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.809544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.993883 (E_RNA)
where:
Base-Base interactions energy: -152.803
where: short stacking energy: -64.362
Base-Backbone interact. energy: -0.367
local terms energy: -79.823824
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -17.062
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -18.766
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: 275
Temperature: 1.028571
Total energy: -205.995250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.995250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.717767 (E_RNA)
where:
Base-Base interactions energy: -137.994
where: short stacking energy: -55.680
Base-Backbone interact. energy: -0.481
local terms energy: -68.243026
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -14.572
flat angles C4'-P-C4' energy: -10.472
flat angles P-C4'-P energy: -9.400
tors. eta vs tors. theta energy: -18.344
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -204.635108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.635108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.468024 (E_RNA)
where:
Base-Base interactions energy: -135.042
where: short stacking energy: -56.162
Base-Backbone interact. energy: -0.380
local terms energy: -70.045617
where:
bonds (distance) C4'-P energy: -10.789
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -18.159
flat angles P-C4'-P energy: -10.385
tors. eta vs tors. theta energy: -11.369
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -187.247276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.247276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.406302 (E_RNA)
where:
Base-Base interactions energy: -120.464
where: short stacking energy: -42.892
Base-Backbone interact. energy: -0.414
local terms energy: -67.528373
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -14.326
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -8.917
tors. eta vs tors. theta energy: -11.768
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -193.533187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.193886 (E_RNA)
where:
Base-Base interactions energy: -126.652
where: short stacking energy: -49.232
Base-Backbone interact. energy: -0.133
local terms energy: -67.408948
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -13.812
flat angles P-C4'-P energy: -11.115
tors. eta vs tors. theta energy: -13.691
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -136.813227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.813227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.149054 (E_RNA)
where:
Base-Base interactions energy: -80.189
where: short stacking energy: -26.266
Base-Backbone interact. energy: -0.768
local terms energy: -58.192162
where:
bonds (distance) C4'-P energy: -15.448
bonds (distance) P-C4' energy: -13.830
flat angles C4'-P-C4' energy: -14.211
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -1.500
Dist. restrs. and SS energy: 2.336 (S_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: 275
Temperature: 1.350000
Total energy: -166.928564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.928564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.638425 (E_RNA)
where:
Base-Base interactions energy: -113.460
where: short stacking energy: -43.626
Base-Backbone interact. energy: -0.330
local terms energy: -54.848357
where:
bonds (distance) C4'-P energy: -13.838
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -9.069
flat angles P-C4'-P energy: -5.106
tors. eta vs tors. theta energy: -8.972
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -237.845917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.845917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.075042 (E_RNA)
where:
Base-Base interactions energy: -150.171
where: short stacking energy: -61.868
Base-Backbone interact. energy: -0.505
local terms energy: -87.398845
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -21.322
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -15.348
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -228.225310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.225310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.424625 (E_RNA)
where:
Base-Base interactions energy: -143.786
where: short stacking energy: -64.356
Base-Backbone interact. energy: -0.297
local terms energy: -84.341357
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -18.968
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -208.295697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.295697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.378121 (E_RNA)
where:
Base-Base interactions energy: -136.634
where: short stacking energy: -50.409
Base-Backbone interact. energy: -0.705
local terms energy: -72.039134
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -14.201
flat angles P-C4'-P energy: -10.403
tors. eta vs tors. theta energy: -16.424
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -186.089012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.089012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.973872 (E_RNA)
where:
Base-Base interactions energy: -130.832
where: short stacking energy: -49.055
Base-Backbone interact. energy: 0.198
local terms energy: -56.340411
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -7.707
flat angles P-C4'-P energy: -7.813
tors. eta vs tors. theta energy: -9.940
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -195.270823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.270823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.164854 (E_RNA)
where:
Base-Base interactions energy: -137.648
where: short stacking energy: -54.248
Base-Backbone interact. energy: -1.008
local terms energy: -58.392736
where:
bonds (distance) C4'-P energy: -7.923
bonds (distance) P-C4' energy: -15.509
flat angles C4'-P-C4' energy: -14.105
flat angles P-C4'-P energy: -7.416
tors. eta vs tors. theta energy: -13.440
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -177.970374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.970374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.979216 (E_RNA)
where:
Base-Base interactions energy: -116.066
where: short stacking energy: -41.283
Base-Backbone interact. energy: -0.258
local terms energy: -64.654967
where:
bonds (distance) C4'-P energy: -19.273
bonds (distance) P-C4' energy: -12.352
flat angles C4'-P-C4' energy: -13.682
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -11.235
Dist. restrs. and SS energy: 3.009 (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: 2
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -194.686157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.686157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.277410 (E_RNA)
where:
Base-Base interactions energy: -131.220
where: short stacking energy: -47.731
Base-Backbone interact. energy: -0.744
local terms energy: -64.082823
where:
bonds (distance) C4'-P energy: -11.842
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -11.495
flat angles P-C4'-P energy: -12.247
tors. eta vs tors. theta energy: -13.192
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -109.565012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.565012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.389904 (E_RNA)
where:
Base-Base interactions energy: -59.897
where: short stacking energy: -16.264
Base-Backbone interact. energy: -0.354
local terms energy: -54.138345
where:
bonds (distance) C4'-P energy: -14.654
bonds (distance) P-C4' energy: -14.591
flat angles C4'-P-C4' energy: -19.085
flat angles P-C4'-P energy: -4.777
tors. eta vs tors. theta energy: -1.032
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -229.639799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.639799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.901291 (E_RNA)
where:
Base-Base interactions energy: -149.016
where: short stacking energy: -60.836
Base-Backbone interact. energy: -0.474
local terms energy: -80.830690
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -17.910
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -15.242
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -235.688023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.688023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.745545 (E_RNA)
where:
Base-Base interactions energy: -153.118
where: short stacking energy: -69.380
Base-Backbone interact. energy: -0.179
local terms energy: -82.448785
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -17.679
flat angles P-C4'-P energy: -11.219
tors. eta vs tors. theta energy: -19.629
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: 277
Temperature: 1.028571
Total energy: -206.485931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.485931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.773955 (E_RNA)
where:
Base-Base interactions energy: -147.769
where: short stacking energy: -60.661
Base-Backbone interact. energy: -0.368
local terms energy: -58.934934
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -14.847
flat angles P-C4'-P energy: -6.868
tors. eta vs tors. theta energy: -14.347
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -191.573962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.573962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.155990 (E_RNA)
where:
Base-Base interactions energy: -128.097
where: short stacking energy: -50.184
Base-Backbone interact. energy: 0.248
local terms energy: -64.884113
where:
bonds (distance) C4'-P energy: -14.306
bonds (distance) P-C4' energy: -10.776
flat angles C4'-P-C4' energy: -16.689
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -12.594
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -191.331233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.331233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.766652 (E_RNA)
where:
Base-Base interactions energy: -135.613
where: short stacking energy: -53.882
Base-Backbone interact. energy: -0.287
local terms energy: -55.866412
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -7.676
flat angles C4'-P-C4' energy: -9.623
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -14.066
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -192.996930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.996930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.667710 (E_RNA)
where:
Base-Base interactions energy: -133.866
where: short stacking energy: -53.208
Base-Backbone interact. energy: -0.903
local terms energy: -59.685479
where:
bonds (distance) C4'-P energy: -14.688
bonds (distance) P-C4' energy: -11.434
flat angles C4'-P-C4' energy: -14.568
flat angles P-C4'-P energy: -5.475
tors. eta vs tors. theta energy: -13.521
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -180.327786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.327786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.263689 (E_RNA)
where:
Base-Base interactions energy: -121.668
where: short stacking energy: -44.572
Base-Backbone interact. energy: -0.161
local terms energy: -63.435155
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -14.239
flat angles C4'-P-C4' energy: -9.014
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -11.301
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -139.043743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.043743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.201326 (E_RNA)
where:
Base-Base interactions energy: -90.693
where: short stacking energy: -28.974
Base-Backbone interact. energy: -0.857
local terms energy: -50.651315
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -16.983
flat angles C4'-P-C4' energy: -8.692
flat angles P-C4'-P energy: -8.764
tors. eta vs tors. theta energy: -1.102
Dist. restrs. and SS energy: 3.158 (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: 278
Temperature: 0.900000
Total energy: -233.524186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.524186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.823420 (E_RNA)
where:
Base-Base interactions energy: -152.161
where: short stacking energy: -62.423
Base-Backbone interact. energy: -0.124
local terms energy: -81.538113
where:
bonds (distance) C4'-P energy: -11.649
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -15.638
flat angles P-C4'-P energy: -14.176
tors. eta vs tors. theta energy: -18.984
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -226.983267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.983267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.063818 (E_RNA)
where:
Base-Base interactions energy: -147.009
where: short stacking energy: -63.130
Base-Backbone interact. energy: -0.312
local terms energy: -79.851200
where:
bonds (distance) C4'-P energy: -17.024
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -18.480
flat angles P-C4'-P energy: -10.763
tors. eta vs tors. theta energy: -17.487
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -223.774505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.774505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.805864 (E_RNA)
where:
Base-Base interactions energy: -149.372
where: short stacking energy: -65.236
Base-Backbone interact. energy: -0.277
local terms energy: -74.919188
where:
bonds (distance) C4'-P energy: -13.732
bonds (distance) P-C4' energy: -19.024
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -16.664
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -194.677489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.677489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.240394 (E_RNA)
where:
Base-Base interactions energy: -130.984
where: short stacking energy: -49.563
Base-Backbone interact. energy: -1.018
local terms energy: -64.084291
where:
bonds (distance) C4'-P energy: -13.553
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -12.610
flat angles P-C4'-P energy: -10.990
tors. eta vs tors. theta energy: -10.586
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -191.432168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.996538 (E_RNA)
where:
Base-Base interactions energy: -139.808
where: short stacking energy: -54.200
Base-Backbone interact. energy: -0.121
local terms energy: -53.067059
where:
bonds (distance) C4'-P energy: -15.334
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -4.869
flat angles P-C4'-P energy: -10.260
tors. eta vs tors. theta energy: -7.094
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -184.912144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.912144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.391366 (E_RNA)
where:
Base-Base interactions energy: -129.858
where: short stacking energy: -49.627
Base-Backbone interact. energy: -0.388
local terms energy: -55.282489
where:
bonds (distance) C4'-P energy: -15.119
bonds (distance) P-C4' energy: -8.022
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -5.529
tors. eta vs tors. theta energy: -13.776
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -174.848604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.848604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.258839 (E_RNA)
where:
Base-Base interactions energy: -123.547
where: short stacking energy: -39.892
Base-Backbone interact. energy: -0.233
local terms energy: -52.479138
where:
bonds (distance) C4'-P energy: -12.779
bonds (distance) P-C4' energy: -13.827
flat angles C4'-P-C4' energy: -8.691
flat angles P-C4'-P energy: -7.960
tors. eta vs tors. theta energy: -9.223
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -112.425283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.199792 (E_RNA)
where:
Base-Base interactions energy: -71.040
where: short stacking energy: -31.039
Base-Backbone interact. energy: -0.476
local terms energy: -52.683795
where:
bonds (distance) C4'-P energy: -11.491
bonds (distance) P-C4' energy: -14.201
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -5.158
Dist. restrs. and SS energy: 11.775 (S_DIST_RNA)
chem. 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: -231.382890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.382890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.476043 (E_RNA)
where:
Base-Base interactions energy: -149.647
where: short stacking energy: -63.677
Base-Backbone interact. energy: 0.933
local terms energy: -82.762679
where:
bonds (distance) C4'-P energy: -16.939
bonds (distance) P-C4' energy: -16.333
flat angles C4'-P-C4' energy: -19.783
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -16.454
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -224.870080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.870080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.896476 (E_RNA)
where:
Base-Base interactions energy: -149.599
where: short stacking energy: -66.010
Base-Backbone interact. energy: -0.339
local terms energy: -75.913388
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -13.119
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -14.936
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -222.793779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.793779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.794852 (E_RNA)
where:
Base-Base interactions energy: -140.699
where: short stacking energy: -53.928
Base-Backbone interact. energy: -0.187
local terms energy: -82.630350
where:
bonds (distance) C4'-P energy: -16.761
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -18.418
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -200.116938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.116938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.779397 (E_RNA)
where:
Base-Base interactions energy: -133.530
where: short stacking energy: -49.847
Base-Backbone interact. energy: -0.054
local terms energy: -67.196135
where:
bonds (distance) C4'-P energy: -13.073
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: -12.011
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -13.321
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -172.011562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.011562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.435953 (E_RNA)
where:
Base-Base interactions energy: -113.297
where: short stacking energy: -42.525
Base-Backbone interact. energy: -0.252
local terms energy: -64.845254
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -13.931
flat angles C4'-P-C4' energy: -10.341
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -14.316
Dist. restrs. and SS energy: 5.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -194.309908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.309908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.262561 (E_RNA)
where:
Base-Base interactions energy: -133.404
where: short stacking energy: -53.948
Base-Backbone interact. energy: -0.094
local terms energy: -61.764474
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -10.759
flat angles P-C4'-P energy: -11.832
tors. eta vs tors. theta energy: -6.984
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. 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: -177.675660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.675660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.422754 (E_RNA)
where:
Base-Base interactions energy: -117.189
where: short stacking energy: -43.556
Base-Backbone interact. energy: 0.028
local terms energy: -61.446293
where:
bonds (distance) C4'-P energy: -9.736
bonds (distance) P-C4' energy: -13.941
flat angles C4'-P-C4' energy: -19.108
flat angles P-C4'-P energy: -6.714
tors. eta vs tors. theta energy: -11.948
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -120.443038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.443038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.208899 (E_RNA)
where:
Base-Base interactions energy: -88.950
where: short stacking energy: -32.498
Base-Backbone interact. energy: -0.231
local terms energy: -39.028595
where:
bonds (distance) C4'-P energy: -6.861
bonds (distance) P-C4' energy: -9.764
flat angles C4'-P-C4' energy: -8.921
flat angles P-C4'-P energy: -10.861
tors. eta vs tors. theta energy: -2.622
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -232.572703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.243928 (E_RNA)
where:
Base-Base interactions energy: -149.808
where: short stacking energy: -67.320
Base-Backbone interact. energy: -0.321
local terms energy: -84.730475
where:
bonds (distance) C4'-P energy: -16.713
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -18.887
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -14.645
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -226.724347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.724347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.943702 (E_RNA)
where:
Base-Base interactions energy: -144.348
where: short stacking energy: -59.373
Base-Backbone interact. energy: -0.183
local terms energy: -82.435406
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -12.405
tors. eta vs tors. theta energy: -17.855
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -209.402701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.402701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.753903 (E_RNA)
where:
Base-Base interactions energy: -136.807
where: short stacking energy: -59.695
Base-Backbone interact. energy: -0.019
local terms energy: -72.928187
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -15.552
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -14.317
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: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -207.388768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.388768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.650913 (E_RNA)
where:
Base-Base interactions energy: -145.856
where: short stacking energy: -55.174
Base-Backbone interact. energy: -0.526
local terms energy: -64.012227
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -9.945
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -10.834
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -162.223134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.223134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.700447 (E_RNA)
where:
Base-Base interactions energy: -101.436
where: short stacking energy: -32.887
Base-Backbone interact. energy: -0.287
local terms energy: -63.361059
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -12.162
flat angles C4'-P-C4' energy: -18.906
flat angles P-C4'-P energy: -6.091
tors. eta vs tors. theta energy: -8.774
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -195.589727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.589727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.959426 (E_RNA)
where:
Base-Base interactions energy: -130.636
where: short stacking energy: -48.949
Base-Backbone interact. energy: -0.406
local terms energy: -64.917923
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -12.849
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -10.509
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -166.509047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.509047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.428339 (E_RNA)
where:
Base-Base interactions energy: -115.916
where: short stacking energy: -42.582
Base-Backbone interact. energy: -0.858
local terms energy: -54.134057
where:
bonds (distance) C4'-P energy: -11.540
bonds (distance) P-C4' energy: -14.056
flat angles C4'-P-C4' energy: -8.923
flat angles P-C4'-P energy: -8.637
tors. eta vs tors. theta energy: -10.978
Dist. restrs. and SS energy: 3.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -131.805727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.805727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.626639 (E_RNA)
where:
Base-Base interactions energy: -83.734
where: short stacking energy: -38.025
Base-Backbone interact. energy: -0.377
local terms energy: -53.515955
where:
bonds (distance) C4'-P energy: -10.146
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -10.013
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -5.086
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -232.131962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.131962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.448851 (E_RNA)
where:
Base-Base interactions energy: -151.959
where: short stacking energy: -65.705
Base-Backbone interact. energy: 0.047
local terms energy: -80.536343
where:
bonds (distance) C4'-P energy: -13.338
bonds (distance) P-C4' energy: -16.656
flat angles C4'-P-C4' energy: -18.583
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -19.550
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: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -217.404090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.667120 (E_RNA)
where:
Base-Base interactions energy: -149.077
where: short stacking energy: -62.345
Base-Backbone interact. energy: -0.239
local terms energy: -68.350866
where:
bonds (distance) C4'-P energy: -11.266
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -16.258
flat angles P-C4'-P energy: -7.332
tors. eta vs tors. theta energy: -17.588
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -193.815567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.815567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.095788 (E_RNA)
where:
Base-Base interactions energy: -126.628
where: short stacking energy: -48.076
Base-Backbone interact. energy: -0.465
local terms energy: -67.002382
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -17.460
flat angles C4'-P-C4' energy: -12.705
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -200.645013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.645013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.759572 (E_RNA)
where:
Base-Base interactions energy: -128.828
where: short stacking energy: -52.166
Base-Backbone interact. energy: -0.495
local terms energy: -75.117523
where:
bonds (distance) C4'-P energy: -16.517
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -19.615
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -14.183
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.681 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -179.863152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.863152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.021693 (E_RNA)
where:
Base-Base interactions energy: -122.084
where: short stacking energy: -48.617
Base-Backbone interact. energy: -0.314
local terms energy: -59.838741
where:
bonds (distance) C4'-P energy: -11.478
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -9.404
flat angles P-C4'-P energy: -12.064
tors. eta vs tors. theta energy: -10.531
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -179.738973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.738973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.284483 (E_RNA)
where:
Base-Base interactions energy: -127.440
where: short stacking energy: -53.722
Base-Backbone interact. energy: 1.596
local terms energy: -54.439979
where:
bonds (distance) C4'-P energy: -7.422
bonds (distance) P-C4' energy: -18.577
flat angles C4'-P-C4' energy: -10.688
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -11.661
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -188.229912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.229912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.351505 (E_RNA)
where:
Base-Base interactions energy: -125.275
where: short stacking energy: -49.164
Base-Backbone interact. energy: -0.045
local terms energy: -63.031292
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -10.847
flat angles P-C4'-P energy: -9.346
tors. eta vs tors. theta energy: -9.615
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -135.959055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.959055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.938843 (E_RNA)
where:
Base-Base interactions energy: -81.215
where: short stacking energy: -33.558
Base-Backbone interact. energy: -0.376
local terms energy: -60.347277
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -18.956
flat angles C4'-P-C4' energy: -15.226
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -3.619
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -233.034120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.034120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.140087 (E_RNA)
where:
Base-Base interactions energy: -153.011
where: short stacking energy: -65.146
Base-Backbone interact. energy: 0.983
local terms energy: -81.112003
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -18.972
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -17.171
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -235.362115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.362115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.645261 (E_RNA)
where:
Base-Base interactions energy: -152.294
where: short stacking energy: -66.392
Base-Backbone interact. energy: -0.235
local terms energy: -83.552255
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -18.872
flat angles P-C4'-P energy: -11.209
tors. eta vs tors. theta energy: -16.797
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -215.534072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.534072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.706611 (E_RNA)
where:
Base-Base interactions energy: -147.453
where: short stacking energy: -69.841
Base-Backbone interact. energy: -0.391
local terms energy: -69.069971
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -15.101
flat angles C4'-P-C4' energy: -18.018
flat angles P-C4'-P energy: -9.359
tors. eta vs tors. theta energy: -12.224
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -186.140527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.140527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.895343 (E_RNA)
where:
Base-Base interactions energy: -123.670
where: short stacking energy: -45.501
Base-Backbone interact. energy: 0.197
local terms energy: -63.422009
where:
bonds (distance) C4'-P energy: -9.809
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -13.862
flat angles P-C4'-P energy: -14.323
tors. eta vs tors. theta energy: -7.962
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -187.725476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.725476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.762416 (E_RNA)
where:
Base-Base interactions energy: -114.949
where: short stacking energy: -52.655
Base-Backbone interact. energy: -0.859
local terms energy: -72.954076
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -19.727
flat angles C4'-P-C4' energy: -16.954
flat angles P-C4'-P energy: -5.209
tors. eta vs tors. theta energy: -12.245
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -170.932232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.932232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.047840 (E_RNA)
where:
Base-Base interactions energy: -120.984
where: short stacking energy: -50.897
Base-Backbone interact. energy: -0.214
local terms energy: -52.188487
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -8.991
flat angles P-C4'-P energy: -2.972
tors. eta vs tors. theta energy: -12.142
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -125.869815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.869815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.799567 (E_RNA)
where:
Base-Base interactions energy: -89.362
where: short stacking energy: -33.710
Base-Backbone interact. energy: -0.461
local terms energy: -41.976177
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -7.637
flat angles C4'-P-C4' energy: -6.130
flat angles P-C4'-P energy: -12.092
tors. eta vs tors. theta energy: -1.912
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: 6
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -169.719117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.719117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.168024 (E_RNA)
where:
Base-Base interactions energy: -120.555
where: short stacking energy: -41.028
Base-Backbone interact. energy: 0.131
local terms energy: -53.151216
where:
bonds (distance) C4'-P energy: -8.894
bonds (distance) P-C4' energy: -12.637
flat angles C4'-P-C4' energy: -14.254
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -223.404662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.972594 (E_RNA)
where:
Base-Base interactions energy: -149.516
where: short stacking energy: -63.708
Base-Backbone interact. energy: -0.547
local terms energy: -78.430555
where:
bonds (distance) C4'-P energy: -14.512
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -19.457
flat angles P-C4'-P energy: -10.738
tors. eta vs tors. theta energy: -15.034
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.521 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -231.004948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.004948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.601786 (E_RNA)
where:
Base-Base interactions energy: -153.926
where: short stacking energy: -68.917
Base-Backbone interact. energy: 0.387
local terms energy: -78.063177
where:
bonds (distance) C4'-P energy: -14.188
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -19.016
flat angles P-C4'-P energy: -12.197
tors. eta vs tors. theta energy: -16.011
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -226.523365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.523365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.681824 (E_RNA)
where:
Base-Base interactions energy: -151.406
where: short stacking energy: -60.727
Base-Backbone interact. energy: -0.403
local terms energy: -75.415451
where:
bonds (distance) C4'-P energy: -17.609
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -15.575
flat angles P-C4'-P energy: -8.290
tors. eta vs tors. theta energy: -15.729
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -194.653109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.653109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.551425 (E_RNA)
where:
Base-Base interactions energy: -133.992
where: short stacking energy: -54.859
Base-Backbone interact. energy: -0.798
local terms energy: -60.761388
where:
bonds (distance) C4'-P energy: -11.867
bonds (distance) P-C4' energy: -15.175
flat angles C4'-P-C4' energy: -13.548
flat angles P-C4'-P energy: -8.518
tors. eta vs tors. theta energy: -11.654
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -182.407119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.407119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.951230 (E_RNA)
where:
Base-Base interactions energy: -121.674
where: short stacking energy: -42.549
Base-Backbone interact. energy: 0.456
local terms energy: -61.733315
where:
bonds (distance) C4'-P energy: -12.256
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -15.869
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -13.195
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -169.955031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.955031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.927785 (E_RNA)
where:
Base-Base interactions energy: -113.057
where: short stacking energy: -46.634
Base-Backbone interact. energy: -0.282
local terms energy: -58.588281
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -11.774
flat angles C4'-P-C4' energy: -11.259
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -11.348
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -126.460849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.460849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.495551 (E_RNA)
where:
Base-Base interactions energy: -79.636
where: short stacking energy: -23.437
Base-Backbone interact. energy: 0.743
local terms energy: -51.602943
where:
bonds (distance) C4'-P energy: -12.717
bonds (distance) P-C4' energy: -11.023
flat angles C4'-P-C4' energy: -11.909
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -2.596
Dist. restrs. and SS energy: 4.035 (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: 6
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -170.127151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.127151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.806072 (E_RNA)
where:
Base-Base interactions energy: -109.067
where: short stacking energy: -38.805
Base-Backbone interact. energy: -0.221
local terms energy: -63.348984
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -16.968
flat angles C4'-P-C4' energy: -15.905
flat angles P-C4'-P energy: -6.216
tors. eta vs tors. theta energy: -7.652
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -234.238343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.238343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.731930 (E_RNA)
where:
Base-Base interactions energy: -155.375
where: short stacking energy: -61.618
Base-Backbone interact. energy: -0.689
local terms energy: -78.667509
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -13.051
tors. eta vs tors. theta energy: -14.435
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: 2, replica: 8
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -222.193897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.441000 (E_RNA)
where:
Base-Base interactions energy: -150.861
where: short stacking energy: -58.666
Base-Backbone interact. energy: -0.543
local terms energy: -71.037154
where:
bonds (distance) C4'-P energy: -16.209
bonds (distance) P-C4' energy: -15.770
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -13.194
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -228.328711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.328711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.336992 (E_RNA)
where:
Base-Base interactions energy: -149.283
where: short stacking energy: -64.586
Base-Backbone interact. energy: -0.162
local terms energy: -78.891963
where:
bonds (distance) C4'-P energy: -13.006
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -15.929
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -19.279
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -166.691282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.691282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.005935 (E_RNA)
where:
Base-Base interactions energy: -117.307
where: short stacking energy: -39.475
Base-Backbone interact. energy: -1.039
local terms energy: -50.645940
where:
bonds (distance) C4'-P energy: -12.393
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -8.459
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -7.067
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -194.351393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.351393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.241081 (E_RNA)
where:
Base-Base interactions energy: -134.966
where: short stacking energy: -52.566
Base-Backbone interact. energy: -0.238
local terms energy: -60.193396
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -13.593
flat angles C4'-P-C4' energy: -14.739
flat angles P-C4'-P energy: -6.358
tors. eta vs tors. theta energy: -13.786
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -186.480412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.480412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.057269 (E_RNA)
where:
Base-Base interactions energy: -126.516
where: short stacking energy: -49.302
Base-Backbone interact. energy: -0.195
local terms energy: -60.346737
where:
bonds (distance) C4'-P energy: -4.871
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -13.152
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -7.267
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: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -174.086484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.086484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.610066 (E_RNA)
where:
Base-Base interactions energy: -120.642
where: short stacking energy: -43.219
Base-Backbone interact. energy: -0.405
local terms energy: -53.608113
where:
bonds (distance) C4'-P energy: -9.289
bonds (distance) P-C4' energy: -16.211
flat angles C4'-P-C4' energy: -12.059
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -10.997
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -136.878878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.878878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.057340 (E_RNA)
where:
Base-Base interactions energy: -87.103
where: short stacking energy: -37.131
Base-Backbone interact. energy: -0.129
local terms energy: -53.957482
where:
bonds (distance) C4'-P energy: -10.386
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -5.035
tors. eta vs tors. theta energy: -8.984
Dist. restrs. and SS energy: 4.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -230.378906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.463856 (E_RNA)
where:
Base-Base interactions energy: -149.125
where: short stacking energy: -56.304
Base-Backbone interact. energy: -0.741
local terms energy: -80.597973
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -9.760
tors. eta vs tors. theta energy: -17.359
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: 8
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -211.526743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.526743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.695043 (E_RNA)
where:
Base-Base interactions energy: -138.818
where: short stacking energy: -56.447
Base-Backbone interact. energy: -0.401
local terms energy: -74.542922
where:
bonds (distance) C4'-P energy: -15.635
bonds (distance) P-C4' energy: -14.854
flat angles C4'-P-C4' energy: -13.131
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -17.067
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -206.807588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.153248 (E_RNA)
where:
Base-Base interactions energy: -142.225
where: short stacking energy: -59.152
Base-Backbone interact. energy: -0.064
local terms energy: -65.672552
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -11.290
flat angles C4'-P-C4' energy: -9.357
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -16.609
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -205.449210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.449210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.509481 (E_RNA)
where:
Base-Base interactions energy: -134.585
where: short stacking energy: -50.441
Base-Backbone interact. energy: -0.063
local terms energy: -70.861723
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -13.395
flat angles C4'-P-C4' energy: -19.267
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -13.823
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -154.256837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.256837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.495798 (E_RNA)
where:
Base-Base interactions energy: -106.017
where: short stacking energy: -41.359
Base-Backbone interact. energy: -0.454
local terms energy: -52.025159
where:
bonds (distance) C4'-P energy: -7.972
bonds (distance) P-C4' energy: -16.249
flat angles C4'-P-C4' energy: -7.061
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -10.534
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -184.150377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.945449 (E_RNA)
where:
Base-Base interactions energy: -126.000
where: short stacking energy: -47.080
Base-Backbone interact. energy: 0.220
local terms energy: -59.165706
where:
bonds (distance) C4'-P energy: -9.044
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -13.513
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -9.448
Dist. restrs. and SS energy: 0.795 (S_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: 285
Temperature: 1.285714
Total energy: -178.742798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.742798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.901286 (E_RNA)
where:
Base-Base interactions energy: -126.110
where: short stacking energy: -50.650
Base-Backbone interact. energy: 2.272
local terms energy: -55.062658
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -10.449
flat angles C4'-P-C4' energy: -16.083
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -7.534
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -133.298603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.247767 (E_RNA)
where:
Base-Base interactions energy: -85.286
where: short stacking energy: -26.806
Base-Backbone interact. energy: -0.681
local terms energy: -52.281469
where:
bonds (distance) C4'-P energy: -11.809
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -12.533
flat angles P-C4'-P energy: -6.063
tors. eta vs tors. theta energy: -5.371
Dist. restrs. and SS energy: 4.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -215.363464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.363464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.555579 (E_RNA)
where:
Base-Base interactions energy: -138.659
where: short stacking energy: -55.595
Base-Backbone interact. energy: 0.013
local terms energy: -77.037022
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -13.606
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -216.812397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.812397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.208893 (E_RNA)
where:
Base-Base interactions energy: -139.039
where: short stacking energy: -57.314
Base-Backbone interact. energy: -1.321
local terms energy: -76.849212
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -14.688
flat angles C4'-P-C4' energy: -15.769
flat angles P-C4'-P energy: -13.261
tors. eta vs tors. theta energy: -15.791
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -225.796611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.796611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.993240 (E_RNA)
where:
Base-Base interactions energy: -148.508
where: short stacking energy: -66.048
Base-Backbone interact. energy: -0.141
local terms energy: -77.344488
where:
bonds (distance) C4'-P energy: -14.975
bonds (distance) P-C4' energy: -16.799
flat angles C4'-P-C4' energy: -13.742
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -20.685
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: 1
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -216.763690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.763690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.844332 (E_RNA)
where:
Base-Base interactions energy: -146.698
where: short stacking energy: -58.289
Base-Backbone interact. energy: -0.473
local terms energy: -71.681877
where:
bonds (distance) C4'-P energy: -18.359
bonds (distance) P-C4' energy: -13.638
flat angles C4'-P-C4' energy: -15.924
flat angles P-C4'-P energy: -6.049
tors. eta vs tors. theta energy: -17.712
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -176.186511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.186511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.446148 (E_RNA)
where:
Base-Base interactions energy: -115.195
where: short stacking energy: -47.920
Base-Backbone interact. energy: -0.173
local terms energy: -62.121109
where:
bonds (distance) C4'-P energy: -7.732
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -13.615
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -12.373
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -168.684151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.684151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.381025 (E_RNA)
where:
Base-Base interactions energy: -107.549
where: short stacking energy: -45.322
Base-Backbone interact. energy: 0.097
local terms energy: -63.929286
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -14.234
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -12.080
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -135.541368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.163150 (E_RNA)
where:
Base-Base interactions energy: -92.476
where: short stacking energy: -27.090
Base-Backbone interact. energy: -0.622
local terms energy: -48.064828
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -11.477
flat angles C4'-P-C4' energy: -7.931
flat angles P-C4'-P energy: -9.346
tors. eta vs tors. theta energy: -6.314
Dist. restrs. and SS energy: 5.622 (S_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: 286
Temperature: 1.350000
Total energy: -168.927701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.927701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.580291 (E_RNA)
where:
Base-Base interactions energy: -112.955
where: short stacking energy: -42.788
Base-Backbone interact. energy: -0.679
local terms energy: -56.403716
where:
bonds (distance) C4'-P energy: -11.455
bonds (distance) P-C4' energy: -11.967
flat angles C4'-P-C4' energy: -15.590
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -10.882
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -218.143312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.143312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.545077 (E_RNA)
where:
Base-Base interactions energy: -143.787
where: short stacking energy: -56.530
Base-Backbone interact. energy: -0.744
local terms energy: -74.214685
where:
bonds (distance) C4'-P energy: -18.351
bonds (distance) P-C4' energy: -15.726
flat angles C4'-P-C4' energy: -14.659
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -17.175
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -224.610575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.610575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.872273 (E_RNA)
where:
Base-Base interactions energy: -149.352
where: short stacking energy: -68.723
Base-Backbone interact. energy: -0.101
local terms energy: -75.419530
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -12.878
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -21.012
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -207.341968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.546592 (E_RNA)
where:
Base-Base interactions energy: -130.131
where: short stacking energy: -46.681
Base-Backbone interact. energy: -0.805
local terms energy: -76.610418
where:
bonds (distance) C4'-P energy: -17.370
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -9.572
tors. eta vs tors. theta energy: -14.511
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -207.613961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.613961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.086030 (E_RNA)
where:
Base-Base interactions energy: -145.441
where: short stacking energy: -58.645
Base-Backbone interact. energy: -0.263
local terms energy: -63.382184
where:
bonds (distance) C4'-P energy: -14.515
bonds (distance) P-C4' energy: -14.022
flat angles C4'-P-C4' energy: -13.224
flat angles P-C4'-P energy: -7.484
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -193.922453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.922453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.311075 (E_RNA)
where:
Base-Base interactions energy: -129.357
where: short stacking energy: -53.579
Base-Backbone interact. energy: -0.208
local terms energy: -64.745919
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -8.623
flat angles C4'-P-C4' energy: -15.489
flat angles P-C4'-P energy: -12.561
tors. eta vs tors. theta energy: -10.161
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -163.543844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.543844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.193201 (E_RNA)
where:
Base-Base interactions energy: -108.581
where: short stacking energy: -41.455
Base-Backbone interact. energy: 0.926
local terms energy: -58.278196
where:
bonds (distance) C4'-P energy: -13.143
bonds (distance) P-C4' energy: -17.008
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: -9.983
tors. eta vs tors. theta energy: -0.987
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -134.481381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.481381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.290255 (E_RNA)
where:
Base-Base interactions energy: -89.271
where: short stacking energy: -31.824
Base-Backbone interact. energy: -0.098
local terms energy: -47.921420
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -10.147
flat angles C4'-P-C4' energy: -7.215
flat angles P-C4'-P energy: -10.142
tors. eta vs tors. theta energy: -6.509
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -161.974379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.974379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.803444 (E_RNA)
where:
Base-Base interactions energy: -106.337
where: short stacking energy: -38.448
Base-Backbone interact. energy: 0.050
local terms energy: -57.516611
where:
bonds (distance) C4'-P energy: -9.833
bonds (distance) P-C4' energy: -15.781
flat angles C4'-P-C4' energy: -15.609
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -5.659
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -234.546248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.546248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.860059 (E_RNA)
where:
Base-Base interactions energy: -159.532
where: short stacking energy: -71.519
Base-Backbone interact. energy: -0.019
local terms energy: -75.309054
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -11.457
flat angles P-C4'-P energy: -8.742
tors. eta vs tors. theta energy: -23.244
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: 2, replica: 8
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -212.238738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.271552 (E_RNA)
where:
Base-Base interactions energy: -148.981
where: short stacking energy: -58.906
Base-Backbone interact. energy: -0.184
local terms energy: -64.764621
where:
bonds (distance) C4'-P energy: -11.506
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -13.383
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -227.141621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.141621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.285755 (E_RNA)
where:
Base-Base interactions energy: -140.958
where: short stacking energy: -61.906
Base-Backbone interact. energy: -0.043
local terms energy: -86.899617
where:
bonds (distance) C4'-P energy: -15.947
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -17.668
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -22.914
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -216.934520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.014320 (E_RNA)
where:
Base-Base interactions energy: -144.161
where: short stacking energy: -58.698
Base-Backbone interact. energy: -0.571
local terms energy: -73.484077
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -17.907
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -10.912
tors. eta vs tors. theta energy: -14.476
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -198.790824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.790824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.081324 (E_RNA)
where:
Base-Base interactions energy: -126.877
where: short stacking energy: -50.586
Base-Backbone interact. energy: -0.168
local terms energy: -72.036904
where:
bonds (distance) C4'-P energy: -13.180
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -12.837
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -15.814
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -166.729744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.424671 (E_RNA)
where:
Base-Base interactions energy: -116.910
where: short stacking energy: -51.770
Base-Backbone interact. energy: -0.362
local terms energy: -52.183730
where:
bonds (distance) C4'-P energy: -9.499
bonds (distance) P-C4' energy: -12.236
flat angles C4'-P-C4' energy: -13.237
flat angles P-C4'-P energy: -7.031
tors. eta vs tors. theta energy: -10.182
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -172.814044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.814044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.756327 (E_RNA)
where:
Base-Base interactions energy: -117.320
where: short stacking energy: -37.121
Base-Backbone interact. energy: -0.170
local terms energy: -56.266961
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -13.692
flat angles C4'-P-C4' energy: -10.853
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -7.162
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -130.495971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.495971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.412214 (E_RNA)
where:
Base-Base interactions energy: -86.879
where: short stacking energy: -33.132
Base-Backbone interact. energy: -0.078
local terms energy: -47.455184
where:
bonds (distance) C4'-P energy: -11.578
bonds (distance) P-C4' energy: -10.880
flat angles C4'-P-C4' energy: -11.682
flat angles P-C4'-P energy: -4.642
tors. eta vs tors. theta energy: -8.673
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -246.412823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.412823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.074188 (E_RNA)
where:
Base-Base interactions energy: -154.378
where: short stacking energy: -69.405
Base-Backbone interact. energy: -0.096
local terms energy: -92.599250
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -19.670
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: -24.501
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -225.548806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.548806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.805585 (E_RNA)
where:
Base-Base interactions energy: -150.371
where: short stacking energy: -62.598
Base-Backbone interact. energy: -0.004
local terms energy: -75.787905
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -14.114
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -16.813
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -215.758384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.758384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.020435 (E_RNA)
where:
Base-Base interactions energy: -140.090
where: short stacking energy: -58.576
Base-Backbone interact. energy: -0.316
local terms energy: -76.760793
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -12.180
tors. eta vs tors. theta energy: -16.835
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -217.996313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.996313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.354526 (E_RNA)
where:
Base-Base interactions energy: -155.111
where: short stacking energy: -67.345
Base-Backbone interact. energy: -0.096
local terms energy: -65.560957
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -14.576
flat angles C4'-P-C4' energy: -11.677
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -14.058
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -190.274119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.274119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.863115 (E_RNA)
where:
Base-Base interactions energy: -119.265
where: short stacking energy: -48.492
Base-Backbone interact. energy: -0.282
local terms energy: -71.677295
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -12.168
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -14.864
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -186.478076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.029114 (E_RNA)
where:
Base-Base interactions energy: -129.755
where: short stacking energy: -48.974
Base-Backbone interact. energy: 0.279
local terms energy: -57.553411
where:
bonds (distance) C4'-P energy: -12.282
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -8.123
flat angles P-C4'-P energy: -9.212
tors. eta vs tors. theta energy: -11.037
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: 7, replica: 2
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -161.042050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.832396 (E_RNA)
where:
Base-Base interactions energy: -113.499
where: short stacking energy: -36.456
Base-Backbone interact. energy: -0.296
local terms energy: -48.037778
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -12.519
flat angles C4'-P-C4' energy: -13.742
flat angles P-C4'-P energy: -5.126
tors. eta vs tors. theta energy: -4.523
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -131.961044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.961044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.003660 (E_RNA)
where:
Base-Base interactions energy: -84.866
where: short stacking energy: -28.122
Base-Backbone interact. energy: -0.575
local terms energy: -54.562730
where:
bonds (distance) C4'-P energy: -12.536
bonds (distance) P-C4' energy: -13.996
flat angles C4'-P-C4' energy: -10.636
flat angles P-C4'-P energy: -10.092
tors. eta vs tors. theta energy: -7.302
Dist. restrs. and SS energy: 8.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -230.583241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.583241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.648597 (E_RNA)
where:
Base-Base interactions energy: -157.050
where: short stacking energy: -69.469
Base-Backbone interact. energy: -0.011
local terms energy: -73.587655
where:
bonds (distance) C4'-P energy: -17.192
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -9.750
flat angles P-C4'-P energy: -11.162
tors. eta vs tors. theta energy: -16.720
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -263.187681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.665051 (E_RNA)
where:
Base-Base interactions energy: -173.376
where: short stacking energy: -83.590
Base-Backbone interact. energy: -0.059
local terms energy: -90.229707
where:
bonds (distance) C4'-P energy: -16.297
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -17.928
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -28.437
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -211.078431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.078431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.276063 (E_RNA)
where:
Base-Base interactions energy: -131.340
where: short stacking energy: -50.448
Base-Backbone interact. energy: -0.388
local terms energy: -79.547638
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -18.733
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -12.307
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: 290
Temperature: 1.092857
Total energy: -212.117882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.117882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.662822 (E_RNA)
where:
Base-Base interactions energy: -137.228
where: short stacking energy: -57.560
Base-Backbone interact. energy: -0.281
local terms energy: -75.153865
where:
bonds (distance) C4'-P energy: -16.240
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -4.804
tors. eta vs tors. theta energy: -14.008
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: 5, replica: 6
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -202.007860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.007860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.285252 (E_RNA)
where:
Base-Base interactions energy: -140.579
where: short stacking energy: -54.214
Base-Backbone interact. energy: 2.349
local terms energy: -64.055355
where:
bonds (distance) C4'-P energy: -7.541
bonds (distance) P-C4' energy: -13.447
flat angles C4'-P-C4' energy: -14.522
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -17.574
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: 6, replica: 5
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -186.567539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.567539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.392922 (E_RNA)
where:
Base-Base interactions energy: -124.208
where: short stacking energy: -46.317
Base-Backbone interact. energy: -0.626
local terms energy: -62.559249
where:
bonds (distance) C4'-P energy: -11.366
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -12.258
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -9.106
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -164.118479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.118479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.215841 (E_RNA)
where:
Base-Base interactions energy: -118.642
where: short stacking energy: -35.546
Base-Backbone interact. energy: -0.352
local terms energy: -45.963520
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -13.309
flat angles C4'-P-C4' energy: -10.867
flat angles P-C4'-P energy: -3.910
tors. eta vs tors. theta energy: -6.260
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -132.581524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.581524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.286991 (E_RNA)
where:
Base-Base interactions energy: -86.588
where: short stacking energy: -37.034
Base-Backbone interact. energy: -0.516
local terms energy: -50.183163
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -10.476
flat angles C4'-P-C4' energy: -12.813
flat angles P-C4'-P energy: -5.844
tors. eta vs tors. theta energy: -5.996
Dist. restrs. and SS energy: 4.705 (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: 1
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -238.436303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.436303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.559824 (E_RNA)
where:
Base-Base interactions energy: -148.748
where: short stacking energy: -63.923
Base-Backbone interact. energy: -0.006
local terms energy: -90.144395
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -18.609
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -18.334
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -281.317752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.405649 (E_RNA)
where:
Base-Base interactions energy: -185.498
where: short stacking energy: -89.191
Base-Backbone interact. energy: -0.000
local terms energy: -95.907443
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -19.319
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -28.777
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: 3, replica: 8
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -209.448679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.448679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.951172 (E_RNA)
where:
Base-Base interactions energy: -129.603
where: short stacking energy: -47.846
Base-Backbone interact. energy: -0.367
local terms energy: -79.981198
where:
bonds (distance) C4'-P energy: -19.042
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -13.840
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -195.800426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.800426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.159682 (E_RNA)
where:
Base-Base interactions energy: -137.177
where: short stacking energy: -63.413
Base-Backbone interact. energy: -0.109
local terms energy: -60.500882
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -13.015
flat angles C4'-P-C4' energy: -7.796
flat angles P-C4'-P energy: -7.466
tors. eta vs tors. theta energy: -17.616
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -202.230837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.230837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.637488 (E_RNA)
where:
Base-Base interactions energy: -137.331
where: short stacking energy: -57.305
Base-Backbone interact. energy: -0.342
local terms energy: -64.964237
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -14.140
flat angles C4'-P-C4' energy: -11.128
flat angles P-C4'-P energy: -12.380
tors. eta vs tors. theta energy: -11.756
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: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -184.841210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.865144 (E_RNA)
where:
Base-Base interactions energy: -125.253
where: short stacking energy: -46.844
Base-Backbone interact. energy: -0.548
local terms energy: -59.064684
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -17.248
flat angles C4'-P-C4' energy: -6.555
flat angles P-C4'-P energy: -8.070
tors. eta vs tors. theta energy: -14.199
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: 2
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -149.958807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.958807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.004973 (E_RNA)
where:
Base-Base interactions energy: -100.790
where: short stacking energy: -40.088
Base-Backbone interact. energy: -1.148
local terms energy: -51.066706
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -8.216
flat angles C4'-P-C4' energy: -10.530
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -9.644
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -125.440292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.440292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.824262 (E_RNA)
where:
Base-Base interactions energy: -85.260
where: short stacking energy: -35.320
Base-Backbone interact. energy: -0.526
local terms energy: -43.330735
where:
bonds (distance) C4'-P energy: -10.915
bonds (distance) P-C4' energy: -11.567
flat angles C4'-P-C4' energy: -9.567
flat angles P-C4'-P energy: -8.279
tors. eta vs tors. theta energy: -3.003
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -272.677492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.677492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.934559 (E_RNA)
where:
Base-Base interactions energy: -180.348
where: short stacking energy: -86.036
Base-Backbone interact. energy: -0.001
local terms energy: -92.585553
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -18.274
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -26.048
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: 2, replica: 1
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -223.020365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.020365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.070875 (E_RNA)
where:
Base-Base interactions energy: -144.101
where: short stacking energy: -56.768
Base-Backbone interact. energy: -0.006
local terms energy: -80.770957
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -14.106
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -16.134
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -192.220842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.220842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.774925 (E_RNA)
where:
Base-Base interactions energy: -130.612
where: short stacking energy: -47.080
Base-Backbone interact. energy: -0.152
local terms energy: -63.393775
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -11.547
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -202.913704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.913704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.196083 (E_RNA)
where:
Base-Base interactions energy: -134.216
where: short stacking energy: -54.641
Base-Backbone interact. energy: 3.057
local terms energy: -72.037211
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -17.622
flat angles P-C4'-P energy: -11.304
tors. eta vs tors. theta energy: -11.808
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -206.947800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.947800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.270954 (E_RNA)
where:
Base-Base interactions energy: -136.922
where: short stacking energy: -55.826
Base-Backbone interact. energy: -0.219
local terms energy: -70.129697
where:
bonds (distance) C4'-P energy: -14.521
bonds (distance) P-C4' energy: -17.085
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -12.570
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: 292
Temperature: 1.221429
Total energy: -208.479861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.479861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.838788 (E_RNA)
where:
Base-Base interactions energy: -137.423
where: short stacking energy: -49.411
Base-Backbone interact. energy: -0.230
local terms energy: -71.185247
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -16.456
flat angles C4'-P-C4' energy: -14.004
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: -15.232
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -146.831792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.831792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.715496 (E_RNA)
where:
Base-Base interactions energy: -100.501
where: short stacking energy: -38.132
Base-Backbone interact. energy: 0.659
local terms energy: -50.873584
where:
bonds (distance) C4'-P energy: -8.857
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -11.399
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -5.154
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -122.258301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.258301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.383770 (E_RNA)
where:
Base-Base interactions energy: -78.313
where: short stacking energy: -24.674
Base-Backbone interact. energy: -0.795
local terms energy: -51.275259
where:
bonds (distance) C4'-P energy: -10.168
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -13.244
flat angles P-C4'-P energy: -7.535
tors. eta vs tors. theta energy: -4.515
Dist. restrs. and SS energy: 8.125 (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: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -277.129698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.718824 (E_RNA)
where:
Base-Base interactions energy: -185.470
where: short stacking energy: -89.955
Base-Backbone interact. energy: -0.005
local terms energy: -92.243189
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -27.072
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -201.308181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.308181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.796383 (E_RNA)
where:
Base-Base interactions energy: -130.991
where: short stacking energy: -54.119
Base-Backbone interact. energy: 1.613
local terms energy: -72.418647
where:
bonds (distance) C4'-P energy: -15.764
bonds (distance) P-C4' energy: -19.970
flat angles C4'-P-C4' energy: -17.848
flat angles P-C4'-P energy: -10.282
tors. eta vs tors. theta energy: -8.555
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -216.860498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.138926 (E_RNA)
where:
Base-Base interactions energy: -144.945
where: short stacking energy: -60.576
Base-Backbone interact. energy: -0.172
local terms energy: -72.267532
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -15.158
flat angles C4'-P-C4' energy: -14.519
flat angles P-C4'-P energy: -11.450
tors. eta vs tors. theta energy: -14.032
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -208.108093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.108093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.221050 (E_RNA)
where:
Base-Base interactions energy: -128.686
where: short stacking energy: -52.063
Base-Backbone interact. energy: -0.624
local terms energy: -78.910822
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -20.900
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -14.651
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: 7
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -205.577048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.224052 (E_RNA)
where:
Base-Base interactions energy: -129.982
where: short stacking energy: -51.903
Base-Backbone interact. energy: -0.348
local terms energy: -76.013029
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -17.652
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -15.411
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -188.876183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.876183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.132026 (E_RNA)
where:
Base-Base interactions energy: -125.706
where: short stacking energy: -51.156
Base-Backbone interact. energy: -0.137
local terms energy: -63.289765
where:
bonds (distance) C4'-P energy: -10.556
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -13.098
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -13.656
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -184.310843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.310843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.177030 (E_RNA)
where:
Base-Base interactions energy: -131.323
where: short stacking energy: -53.440
Base-Backbone interact. energy: -0.399
local terms energy: -54.472261
where:
bonds (distance) C4'-P energy: -9.429
bonds (distance) P-C4' energy: -10.609
flat angles C4'-P-C4' energy: -15.102
flat angles P-C4'-P energy: -11.282
tors. eta vs tors. theta energy: -8.049
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -129.749589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.749589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.595940 (E_RNA)
where:
Base-Base interactions energy: -86.167
where: short stacking energy: -34.183
Base-Backbone interact. energy: -0.231
local terms energy: -48.747059
where:
bonds (distance) C4'-P energy: -11.320
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -10.533
flat angles P-C4'-P energy: -7.269
tors. eta vs tors. theta energy: -3.537
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -272.799111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.169938 (E_RNA)
where:
Base-Base interactions energy: -181.558
where: short stacking energy: -84.436
Base-Backbone interact. energy: -0.000
local terms energy: -91.611490
where:
bonds (distance) C4'-P energy: -17.340
bonds (distance) P-C4' energy: -16.444
flat angles C4'-P-C4' energy: -19.305
flat angles P-C4'-P energy: -12.257
tors. eta vs tors. theta energy: -26.265
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: 2, replica: 6
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -215.426379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.426379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.927750 (E_RNA)
where:
Base-Base interactions energy: -134.595
where: short stacking energy: -56.155
Base-Backbone interact. energy: -0.224
local terms energy: -81.108526
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -18.143
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -16.135
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -217.768334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.768334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.009741 (E_RNA)
where:
Base-Base interactions energy: -136.917
where: short stacking energy: -57.973
Base-Backbone interact. energy: -0.318
local terms energy: -80.775414
where:
bonds (distance) C4'-P energy: -14.943
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -15.601
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -18.212
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: 294
Temperature: 1.092857
Total energy: -197.249648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.249648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.722986 (E_RNA)
where:
Base-Base interactions energy: -136.925
where: short stacking energy: -54.400
Base-Backbone interact. energy: -0.052
local terms energy: -60.746247
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -7.040
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -13.958
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: 5
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -211.866910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.076284 (E_RNA)
where:
Base-Base interactions energy: -145.759
where: short stacking energy: -60.838
Base-Backbone interact. energy: -0.160
local terms energy: -66.156800
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -8.414
tors. eta vs tors. theta energy: -10.737
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: 7
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -196.679725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.679725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.999745 (E_RNA)
where:
Base-Base interactions energy: -121.909
where: short stacking energy: -42.132
Base-Backbone interact. energy: 0.050
local terms energy: -75.356632
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -11.499
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -171.463280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.463280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.191314 (E_RNA)
where:
Base-Base interactions energy: -117.701
where: short stacking energy: -44.145
Base-Backbone interact. energy: -0.610
local terms energy: -54.506672
where:
bonds (distance) C4'-P energy: -9.773
bonds (distance) P-C4' energy: -19.043
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -4.568
tors. eta vs tors. theta energy: -8.471
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -127.833135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.833135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.956425 (E_RNA)
where:
Base-Base interactions energy: -84.611
where: short stacking energy: -30.383
Base-Backbone interact. energy: -0.292
local terms energy: -58.279214
where:
bonds (distance) C4'-P energy: -11.360
bonds (distance) P-C4' energy: -12.882
flat angles C4'-P-C4' energy: -13.709
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -8.361
Dist. restrs. and SS energy: 13.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -274.420200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.672062 (E_RNA)
where:
Base-Base interactions energy: -186.479
where: short stacking energy: -92.055
Base-Backbone interact. energy: -0.000
local terms energy: -88.192440
where:
bonds (distance) C4'-P energy: -15.783
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -11.755
tors. eta vs tors. theta energy: -26.663
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: 295
Temperature: 0.964286
Total energy: -203.821842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.821842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.474342 (E_RNA)
where:
Base-Base interactions energy: -141.098
where: short stacking energy: -54.635
Base-Backbone interact. energy: -0.110
local terms energy: -63.278882
where:
bonds (distance) C4'-P energy: -9.425
bonds (distance) P-C4' energy: -15.900
flat angles C4'-P-C4' energy: -12.920
flat angles P-C4'-P energy: -8.694
tors. eta vs tors. theta energy: -16.340
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -198.820678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.287491 (E_RNA)
where:
Base-Base interactions energy: -130.437
where: short stacking energy: -47.762
Base-Backbone interact. energy: -0.342
local terms energy: -68.921583
where:
bonds (distance) C4'-P energy: -6.634
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -17.401
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -12.669
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -208.776252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.776252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.871090 (E_RNA)
where:
Base-Base interactions energy: -136.784
where: short stacking energy: -56.109
Base-Backbone interact. energy: 1.039
local terms energy: -73.125878
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -5.941
tors. eta vs tors. theta energy: -16.439
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -220.116113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.116113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.769425 (E_RNA)
where:
Base-Base interactions energy: -150.706
where: short stacking energy: -66.386
Base-Backbone interact. energy: -0.022
local terms energy: -70.041158
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -10.134
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -9.271
tors. eta vs tors. theta energy: -23.237
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -181.016466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.016466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.275560 (E_RNA)
where:
Base-Base interactions energy: -120.806
where: short stacking energy: -49.042
Base-Backbone interact. energy: -0.583
local terms energy: -59.886474
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -8.156
flat angles C4'-P-C4' energy: -15.348
flat angles P-C4'-P energy: -8.131
tors. eta vs tors. theta energy: -13.312
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: 7
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -185.130720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.130720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.307892 (E_RNA)
where:
Base-Base interactions energy: -123.138
where: short stacking energy: -50.440
Base-Backbone interact. energy: -0.655
local terms energy: -61.515083
where:
bonds (distance) C4'-P energy: -15.991
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -13.022
flat angles P-C4'-P energy: -5.113
tors. eta vs tors. theta energy: -10.308
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -135.356963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.508599 (E_RNA)
where:
Base-Base interactions energy: -85.065
where: short stacking energy: -32.970
Base-Backbone interact. energy: -0.850
local terms energy: -63.593788
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -12.650
flat angles P-C4'-P energy: -10.160
tors. eta vs tors. theta energy: -7.103
Dist. restrs. and SS energy: 14.152 (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: 4
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -277.820693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.820693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.904098 (E_RNA)
where:
Base-Base interactions energy: -187.966
where: short stacking energy: -92.020
Base-Backbone interact. energy: -0.000
local terms energy: -89.938356
where:
bonds (distance) C4'-P energy: -13.829
bonds (distance) P-C4' energy: -17.835
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -13.272
tors. eta vs tors. theta energy: -26.603
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -199.663066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.663066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.716310 (E_RNA)
where:
Base-Base interactions energy: -138.020
where: short stacking energy: -58.878
Base-Backbone interact. energy: -0.554
local terms energy: -63.010154
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -15.132
flat angles C4'-P-C4' energy: -14.265
flat angles P-C4'-P energy: -8.196
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -226.085060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.261145 (E_RNA)
where:
Base-Base interactions energy: -152.398
where: short stacking energy: -68.802
Base-Backbone interact. energy: -0.237
local terms energy: -73.626243
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -15.137
flat angles C4'-P-C4' energy: -13.144
flat angles P-C4'-P energy: -11.815
tors. eta vs tors. theta energy: -19.605
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -198.412463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.412463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.658548 (E_RNA)
where:
Base-Base interactions energy: -124.200
where: short stacking energy: -51.691
Base-Backbone interact. energy: -0.414
local terms energy: -75.121231
where:
bonds (distance) C4'-P energy: -15.986
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -13.625
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -228.325838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.965856 (E_RNA)
where:
Base-Base interactions energy: -151.355
where: short stacking energy: -67.265
Base-Backbone interact. energy: -0.038
local terms energy: -77.572478
where:
bonds (distance) C4'-P energy: -12.912
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -11.862
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -23.227
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. 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: -180.139040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.139040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.983674 (E_RNA)
where:
Base-Base interactions energy: -115.001
where: short stacking energy: -41.391
Base-Backbone interact. energy: -0.389
local terms energy: -68.755699
where:
bonds (distance) C4'-P energy: -12.622
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -11.910
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -15.584
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -183.007108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.007108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.107064 (E_RNA)
where:
Base-Base interactions energy: -126.422
where: short stacking energy: -47.906
Base-Backbone interact. energy: -0.344
local terms energy: -57.341510
where:
bonds (distance) C4'-P energy: -15.644
bonds (distance) P-C4' energy: -11.225
flat angles C4'-P-C4' energy: -9.828
flat angles P-C4'-P energy: -9.881
tors. eta vs tors. theta energy: -10.764
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -123.581936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.581936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.769310 (E_RNA)
where:
Base-Base interactions energy: -81.105
where: short stacking energy: -27.249
Base-Backbone interact. energy: -0.198
local terms energy: -56.466090
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -17.230
flat angles C4'-P-C4' energy: -14.991
flat angles P-C4'-P energy: -4.519
tors. eta vs tors. theta energy: -2.341
Dist. restrs. and SS energy: 14.187 (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: 4
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -270.209112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.209112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.297009 (E_RNA)
where:
Base-Base interactions energy: -180.112
where: short stacking energy: -84.907
Base-Backbone interact. energy: -0.000
local terms energy: -90.184634
where:
bonds (distance) C4'-P energy: -13.119
bonds (distance) P-C4' energy: -16.817
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -14.584
tors. eta vs tors. theta energy: -27.288
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: 297
Temperature: 0.964286
Total energy: -200.990732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.990732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.548923 (E_RNA)
where:
Base-Base interactions energy: -122.924
where: short stacking energy: -48.377
Base-Backbone interact. energy: -0.536
local terms energy: -78.088621
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -17.204
flat angles C4'-P-C4' energy: -17.620
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -10.757
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: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -219.576175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.737095 (E_RNA)
where:
Base-Base interactions energy: -144.808
where: short stacking energy: -64.184
Base-Backbone interact. energy: -0.489
local terms energy: -74.439813
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -16.521
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -13.943
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -186.896742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.896742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.113601 (E_RNA)
where:
Base-Base interactions energy: -118.024
where: short stacking energy: -47.749
Base-Backbone interact. energy: 0.437
local terms energy: -72.590574
where:
bonds (distance) C4'-P energy: -17.563
bonds (distance) P-C4' energy: -16.091
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -9.999
tors. eta vs tors. theta energy: -10.612
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -190.387105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.387105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.042156 (E_RNA)
where:
Base-Base interactions energy: -128.323
where: short stacking energy: -57.767
Base-Backbone interact. energy: 0.434
local terms energy: -64.127866
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -14.899
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -3.115
tors. eta vs tors. theta energy: -13.118
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -178.482715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.482715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.258950 (E_RNA)
where:
Base-Base interactions energy: -120.045
where: short stacking energy: -46.681
Base-Backbone interact. energy: 0.274
local terms energy: -62.418301
where:
bonds (distance) C4'-P energy: -12.559
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -11.810
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -10.635
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -138.043548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.043548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.968751 (E_RNA)
where:
Base-Base interactions energy: -99.856
where: short stacking energy: -35.953
Base-Backbone interact. energy: -0.400
local terms energy: -46.712535
where:
bonds (distance) C4'-P energy: -10.464
bonds (distance) P-C4' energy: -16.625
flat angles C4'-P-C4' energy: -9.610
flat angles P-C4'-P energy: -2.373
tors. eta vs tors. theta energy: -7.640
Dist. restrs. and SS energy: 8.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -103.108383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.108383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.547984 (E_RNA)
where:
Base-Base interactions energy: -65.723
where: short stacking energy: -21.226
Base-Backbone interact. energy: -0.384
local terms energy: -49.537451
where:
bonds (distance) C4'-P energy: -12.415
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -10.117
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -1.693
Dist. restrs. and SS energy: 9.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -265.644164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.644164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.875716 (E_RNA)
where:
Base-Base interactions energy: -178.191
where: short stacking energy: -77.871
Base-Backbone interact. energy: -0.001
local terms energy: -87.683915
where:
bonds (distance) C4'-P energy: -12.624
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -26.864
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -213.264853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.264853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.171131 (E_RNA)
where:
Base-Base interactions energy: -133.103
where: short stacking energy: -57.569
Base-Backbone interact. energy: -0.297
local terms energy: -81.771199
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -17.117
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -224.755938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.755938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.136116 (E_RNA)
where:
Base-Base interactions energy: -153.885
where: short stacking energy: -64.427
Base-Backbone interact. energy: -0.040
local terms energy: -73.218587
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -12.197
flat angles P-C4'-P energy: -7.664
tors. eta vs tors. theta energy: -20.877
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -202.854247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.854247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.377430 (E_RNA)
where:
Base-Base interactions energy: -129.875
where: short stacking energy: -53.562
Base-Backbone interact. energy: -1.179
local terms energy: -72.537267
where:
bonds (distance) C4'-P energy: -12.996
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -16.625
flat angles P-C4'-P energy: -10.129
tors. eta vs tors. theta energy: -15.994
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -188.311928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.311928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.745408 (E_RNA)
where:
Base-Base interactions energy: -124.374
where: short stacking energy: -43.624
Base-Backbone interact. energy: -0.756
local terms energy: -66.207604
where:
bonds (distance) C4'-P energy: -13.479
bonds (distance) P-C4' energy: -16.490
flat angles C4'-P-C4' energy: -15.368
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -11.506
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -189.552494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.552494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.902736 (E_RNA)
where:
Base-Base interactions energy: -127.333
where: short stacking energy: -48.408
Base-Backbone interact. energy: -0.193
local terms energy: -62.376969
where:
bonds (distance) C4'-P energy: -7.583
bonds (distance) P-C4' energy: -14.188
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -15.500
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -148.137135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.137135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.377238 (E_RNA)
where:
Base-Base interactions energy: -92.785
where: short stacking energy: -30.992
Base-Backbone interact. energy: -0.562
local terms energy: -57.029741
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -16.796
flat angles C4'-P-C4' energy: -9.030
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -120.869014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.869014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.127729 (E_RNA)
where:
Base-Base interactions energy: -87.810
where: short stacking energy: -17.060
Base-Backbone interact. energy: -0.520
local terms energy: -36.480606
where:
bonds (distance) C4'-P energy: -10.423
bonds (distance) P-C4' energy: -10.326
flat angles C4'-P-C4' energy: -6.853
flat angles P-C4'-P energy: -9.150
tors. eta vs tors. theta energy: 0.272
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -262.921461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.921461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.176158 (E_RNA)
where:
Base-Base interactions energy: -173.807
where: short stacking energy: -82.955
Base-Backbone interact. energy: -0.002
local terms energy: -89.367080
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -20.609
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -25.567
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -245.286463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.286463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.695398 (E_RNA)
where:
Base-Base interactions energy: -170.873
where: short stacking energy: -76.017
Base-Backbone interact. energy: -0.005
local terms energy: -76.016820
where:
bonds (distance) C4'-P energy: -14.666
bonds (distance) P-C4' energy: -16.548
flat angles C4'-P-C4' energy: -8.851
flat angles P-C4'-P energy: -12.197
tors. eta vs tors. theta energy: -23.755
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -208.231144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.231144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.511453 (E_RNA)
where:
Base-Base interactions energy: -138.177
where: short stacking energy: -56.914
Base-Backbone interact. energy: -0.446
local terms energy: -69.888735
where:
bonds (distance) C4'-P energy: -12.761
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -14.467
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -13.512
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -212.710522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.710522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.989882 (E_RNA)
where:
Base-Base interactions energy: -138.096
where: short stacking energy: -57.957
Base-Backbone interact. energy: -0.404
local terms energy: -75.570752
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -18.717
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -16.697
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -213.329897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.614430 (E_RNA)
where:
Base-Base interactions energy: -141.685
where: short stacking energy: -58.018
Base-Backbone interact. energy: 1.107
local terms energy: -73.036355
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -16.665
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -13.609
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -180.798810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.798810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.971053 (E_RNA)
where:
Base-Base interactions energy: -108.184
where: short stacking energy: -35.562
Base-Backbone interact. energy: -0.237
local terms energy: -72.677054
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -6.968
tors. eta vs tors. theta energy: -9.541
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -167.579260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.579260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.602506 (E_RNA)
where:
Base-Base interactions energy: -105.228
where: short stacking energy: -35.167
Base-Backbone interact. energy: -0.335
local terms energy: -63.039905
where:
bonds (distance) C4'-P energy: -14.323
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -14.338
flat angles P-C4'-P energy: -7.782
tors. eta vs tors. theta energy: -6.352
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -144.095742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.095742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.779102 (E_RNA)
where:
Base-Base interactions energy: -108.149
where: short stacking energy: -37.404
Base-Backbone interact. energy: -0.286
local terms energy: -44.343705
where:
bonds (distance) C4'-P energy: -10.186
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -10.429
flat angles P-C4'-P energy: -1.687
tors. eta vs tors. theta energy: -7.570
Dist. restrs. and SS energy: 8.683 (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: 1
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -256.233275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.233275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.281610 (E_RNA)
where:
Base-Base interactions energy: -168.842
where: short stacking energy: -77.896
Base-Backbone interact. energy: -0.058
local terms energy: -88.292739
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -18.893
flat angles P-C4'-P energy: -10.097
tors. eta vs tors. theta energy: -24.282
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -263.143978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.143978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.678328 (E_RNA)
where:
Base-Base interactions energy: -173.457
where: short stacking energy: -81.430
Base-Backbone interact. energy: -0.001
local terms energy: -90.220585
where:
bonds (distance) C4'-P energy: -18.202
bonds (distance) P-C4' energy: -13.706
flat angles C4'-P-C4' energy: -19.234
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -26.241
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -208.817556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.399753 (E_RNA)
where:
Base-Base interactions energy: -134.132
where: short stacking energy: -54.371
Base-Backbone interact. energy: -0.420
local terms energy: -76.113578
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -15.689
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -208.011643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.511952 (E_RNA)
where:
Base-Base interactions energy: -136.866
where: short stacking energy: -61.245
Base-Backbone interact. energy: 1.543
local terms energy: -73.188585
where:
bonds (distance) C4'-P energy: -14.399
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -14.600
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -185.492304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.492304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.310607 (E_RNA)
where:
Base-Base interactions energy: -117.700
where: short stacking energy: -40.070
Base-Backbone interact. energy: -0.188
local terms energy: -68.422928
where:
bonds (distance) C4'-P energy: -14.274
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -5.814
tors. eta vs tors. theta energy: -10.802
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -186.716780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.716780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.572094 (E_RNA)
where:
Base-Base interactions energy: -129.805
where: short stacking energy: -49.419
Base-Backbone interact. energy: -0.497
local terms energy: -57.270237
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -18.062
flat angles C4'-P-C4' energy: -9.021
flat angles P-C4'-P energy: -4.220
tors. eta vs tors. theta energy: -12.465
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -138.435284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.435284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.140658 (E_RNA)
where:
Base-Base interactions energy: -101.063
where: short stacking energy: -37.869
Base-Backbone interact. energy: -0.105
local terms energy: -45.769507
where:
bonds (distance) C4'-P energy: -16.837
bonds (distance) P-C4' energy: -8.859
flat angles C4'-P-C4' energy: -4.990
flat angles P-C4'-P energy: -5.739
tors. eta vs tors. theta energy: -9.345
Dist. restrs. and SS energy: 7.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -147.494660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.494660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.845630 (E_RNA)
where:
Base-Base interactions energy: -103.924
where: short stacking energy: -46.561
Base-Backbone interact. energy: -0.166
local terms energy: -52.348753
where:
bonds (distance) C4'-P energy: -5.657
bonds (distance) P-C4' energy: -14.514
flat angles C4'-P-C4' energy: -12.667
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -10.162
Dist. restrs. and SS energy: 8.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -256.112226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.416187 (E_RNA)
where:
Base-Base interactions energy: -168.606
where: short stacking energy: -80.017
Base-Backbone interact. energy: -0.003
local terms energy: -87.935499
where:
bonds (distance) C4'-P energy: -15.416
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -27.669
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -271.665514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.128746 (E_RNA)
where:
Base-Base interactions energy: -176.874
where: short stacking energy: -87.115
Base-Backbone interact. energy: -0.001
local terms energy: -95.254570
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -17.951
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -26.578
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -202.306574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.306574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.926312 (E_RNA)
where:
Base-Base interactions energy: -134.401
where: short stacking energy: -53.550
Base-Backbone interact. energy: -0.441
local terms energy: -68.204045
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -9.282
tors. eta vs tors. theta energy: -15.003
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -214.138914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.138914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.673200 (E_RNA)
where:
Base-Base interactions energy: -132.705
where: short stacking energy: -57.985
Base-Backbone interact. energy: -0.416
local terms energy: -82.653121
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -15.555
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -15.047
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -186.774091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.392932 (E_RNA)
where:
Base-Base interactions energy: -122.491
where: short stacking energy: -46.327
Base-Backbone interact. energy: -0.268
local terms energy: -64.633226
where:
bonds (distance) C4'-P energy: -10.059
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -16.712
flat angles P-C4'-P energy: -9.587
tors. eta vs tors. theta energy: -8.772
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -193.708935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.759511 (E_RNA)
where:
Base-Base interactions energy: -127.370
where: short stacking energy: -50.104
Base-Backbone interact. energy: -0.906
local terms energy: -66.484128
where:
bonds (distance) C4'-P energy: -10.154
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -15.030
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -129.269245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.434982 (E_RNA)
where:
Base-Base interactions energy: -87.315
where: short stacking energy: -35.792
Base-Backbone interact. energy: -0.101
local terms energy: -51.869200
where:
bonds (distance) C4'-P energy: -9.221
bonds (distance) P-C4' energy: -11.993
flat angles C4'-P-C4' energy: -12.726
flat angles P-C4'-P energy: -5.830
tors. eta vs tors. theta energy: -12.099
Dist. restrs. and SS energy: 8.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -162.903516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.903516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.425482 (E_RNA)
where:
Base-Base interactions energy: -109.966
where: short stacking energy: -32.887
Base-Backbone interact. energy: -0.387
local terms energy: -53.072772
where:
bonds (distance) C4'-P energy: -10.016
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -11.814
flat angles P-C4'-P energy: -8.031
tors. eta vs tors. theta energy: -7.660
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -274.293939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.293939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.411859 (E_RNA)
where:
Base-Base interactions energy: -178.326
where: short stacking energy: -85.900
Base-Backbone interact. energy: -0.001
local terms energy: -96.085109
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -27.516
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -264.051756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.051756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.434653 (E_RNA)
where:
Base-Base interactions energy: -171.067
where: short stacking energy: -82.024
Base-Backbone interact. energy: -0.010
local terms energy: -93.357458
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -18.392
flat angles P-C4'-P energy: -10.398
tors. eta vs tors. theta energy: -28.488
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: 3, replica: 8
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -208.151292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.151292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.201457 (E_RNA)
where:
Base-Base interactions energy: -137.919
where: short stacking energy: -53.741
Base-Backbone interact. energy: -0.523
local terms energy: -70.329052
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: -7.346
tors. eta vs tors. theta energy: -13.549
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -194.695274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.998329 (E_RNA)
where:
Base-Base interactions energy: -134.804
where: short stacking energy: -54.313
Base-Backbone interact. energy: -0.972
local terms energy: -59.437450
where:
bonds (distance) C4'-P energy: -15.495
bonds (distance) P-C4' energy: -11.165
flat angles C4'-P-C4' energy: -16.002
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -10.379
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -212.626043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.626043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.832731 (E_RNA)
where:
Base-Base interactions energy: -141.781
where: short stacking energy: -66.513
Base-Backbone interact. energy: -0.498
local terms energy: -70.553540
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -17.722
flat angles C4'-P-C4' energy: -13.388
flat angles P-C4'-P energy: -6.896
tors. eta vs tors. theta energy: -15.211
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -173.610955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.804197 (E_RNA)
where:
Base-Base interactions energy: -114.414
where: short stacking energy: -42.543
Base-Backbone interact. energy: 0.639
local terms energy: -61.331279
where:
bonds (distance) C4'-P energy: -16.606
bonds (distance) P-C4' energy: -13.589
flat angles C4'-P-C4' energy: -12.555
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -7.876
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -174.353278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.647843 (E_RNA)
where:
Base-Base interactions energy: -110.342
where: short stacking energy: -35.940
Base-Backbone interact. energy: 0.306
local terms energy: -64.611170
where:
bonds (distance) C4'-P energy: -13.828
bonds (distance) P-C4' energy: -14.334
flat angles C4'-P-C4' energy: -15.404
flat angles P-C4'-P energy: -10.305
tors. eta vs tors. theta energy: -10.739
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: 3
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -132.501060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.501060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.865584 (E_RNA)
where:
Base-Base interactions energy: -85.167
where: short stacking energy: -31.473
Base-Backbone interact. energy: -0.216
local terms energy: -56.655169
where:
bonds (distance) C4'-P energy: -12.483
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -7.272
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -12.736
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -274.900902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.900902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.903847 (E_RNA)
where:
Base-Base interactions energy: -182.956
where: short stacking energy: -89.664
Base-Backbone interact. energy: -0.001
local terms energy: -91.946234
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -17.395
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -28.329
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: 1
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -257.221360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.221360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.513779 (E_RNA)
where:
Base-Base interactions energy: -167.842
where: short stacking energy: -79.625
Base-Backbone interact. energy: -0.023
local terms energy: -90.649364
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -19.629
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -26.058
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -207.275756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.275756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.398219 (E_RNA)
where:
Base-Base interactions energy: -136.105
where: short stacking energy: -58.173
Base-Backbone interact. energy: -0.235
local terms energy: -71.058210
where:
bonds (distance) C4'-P energy: -13.793
bonds (distance) P-C4' energy: -14.366
flat angles C4'-P-C4' energy: -15.487
flat angles P-C4'-P energy: -11.532
tors. eta vs tors. theta energy: -15.881
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: 5
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -217.603408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.603408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.838338 (E_RNA)
where:
Base-Base interactions energy: -141.735
where: short stacking energy: -61.177
Base-Backbone interact. energy: -0.276
local terms energy: -75.827517
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -15.490
flat angles C4'-P-C4' energy: -13.070
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -16.052
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: 2
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -197.646401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.646401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.921036 (E_RNA)
where:
Base-Base interactions energy: -129.620
where: short stacking energy: -49.812
Base-Backbone interact. energy: -0.830
local terms energy: -67.616768
where:
bonds (distance) C4'-P energy: -11.276
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -13.629
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -15.419
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -184.540900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.920270 (E_RNA)
where:
Base-Base interactions energy: -123.153
where: short stacking energy: -46.405
Base-Backbone interact. energy: -0.316
local terms energy: -62.451476
where:
bonds (distance) C4'-P energy: -11.298
bonds (distance) P-C4' energy: -15.814
flat angles C4'-P-C4' energy: -11.911
flat angles P-C4'-P energy: -12.489
tors. eta vs tors. theta energy: -10.938
Dist. restrs. and SS energy: 1.379 (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: 303
Temperature: 1.285714
Total energy: -165.883055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.717894 (E_RNA)
where:
Base-Base interactions energy: -107.960
where: short stacking energy: -35.119
Base-Backbone interact. energy: -0.366
local terms energy: -59.392352
where:
bonds (distance) C4'-P energy: -11.896
bonds (distance) P-C4' energy: -13.015
flat angles C4'-P-C4' energy: -14.020
flat angles P-C4'-P energy: -10.169
tors. eta vs tors. theta energy: -10.292
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -168.006627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.273592 (E_RNA)
where:
Base-Base interactions energy: -116.466
where: short stacking energy: -39.749
Base-Backbone interact. energy: 0.929
local terms energy: -57.737131
where:
bonds (distance) C4'-P energy: -9.987
bonds (distance) P-C4' energy: -12.061
flat angles C4'-P-C4' energy: -14.654
flat angles P-C4'-P energy: -11.793
tors. eta vs tors. theta energy: -9.243
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -270.480064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.480064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.554868 (E_RNA)
where:
Base-Base interactions energy: -180.411
where: short stacking energy: -85.060
Base-Backbone interact. energy: -0.002
local terms energy: -90.141047
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -27.128
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: 4
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -280.276170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.276170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.480352 (E_RNA)
where:
Base-Base interactions energy: -185.585
where: short stacking energy: -89.660
Base-Backbone interact. energy: -0.000
local terms energy: -94.894967
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -13.193
tors. eta vs tors. theta energy: -28.123
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -203.422039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.689092 (E_RNA)
where:
Base-Base interactions energy: -134.813
where: short stacking energy: -54.109
Base-Backbone interact. energy: -0.572
local terms energy: -68.315216
where:
bonds (distance) C4'-P energy: -14.317
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -8.291
tors. eta vs tors. theta energy: -10.392
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -212.299326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.299326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.375919 (E_RNA)
where:
Base-Base interactions energy: -143.829
where: short stacking energy: -57.791
Base-Backbone interact. energy: -0.508
local terms energy: -68.201341
where:
bonds (distance) C4'-P energy: -6.868
bonds (distance) P-C4' energy: -14.634
flat angles C4'-P-C4' energy: -15.571
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -17.497
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -191.088161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.088161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.646041 (E_RNA)
where:
Base-Base interactions energy: -143.327
where: short stacking energy: -53.131
Base-Backbone interact. energy: -0.890
local terms energy: -49.349453
where:
bonds (distance) C4'-P energy: -11.565
bonds (distance) P-C4' energy: -10.336
flat angles C4'-P-C4' energy: -8.123
flat angles P-C4'-P energy: -7.979
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -189.343866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.343866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.820577 (E_RNA)
where:
Base-Base interactions energy: -125.150
where: short stacking energy: -45.849
Base-Backbone interact. energy: -0.305
local terms energy: -64.365079
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -12.880
flat angles C4'-P-C4' energy: -12.402
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -10.818
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -153.876281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.876281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.456181 (E_RNA)
where:
Base-Base interactions energy: -101.117
where: short stacking energy: -34.636
Base-Backbone interact. energy: 0.444
local terms energy: -54.783072
where:
bonds (distance) C4'-P energy: -13.671
bonds (distance) P-C4' energy: -13.247
flat angles C4'-P-C4' energy: -13.848
flat angles P-C4'-P energy: -9.111
tors. eta vs tors. theta energy: -4.906
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -150.981368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.981368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.558346 (E_RNA)
where:
Base-Base interactions energy: -101.716
where: short stacking energy: -34.481
Base-Backbone interact. energy: 0.639
local terms energy: -51.480950
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -16.481
flat angles C4'-P-C4' energy: -12.794
flat angles P-C4'-P energy: -4.583
tors. eta vs tors. theta energy: -4.399
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -269.791564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.791564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.121818 (E_RNA)
where:
Base-Base interactions energy: -176.178
where: short stacking energy: -87.228
Base-Backbone interact. energy: -0.033
local terms energy: -93.911312
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -16.489
flat angles P-C4'-P energy: -13.025
tors. eta vs tors. theta energy: -27.736
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -272.462584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.462584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.151198 (E_RNA)
where:
Base-Base interactions energy: -175.557
where: short stacking energy: -81.799
Base-Backbone interact. energy: -0.000
local terms energy: -97.593340
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -22.241
flat angles C4'-P-C4' energy: -17.471
flat angles P-C4'-P energy: -13.511
tors. eta vs tors. theta energy: -26.501
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -205.450599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.450599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.926784 (E_RNA)
where:
Base-Base interactions energy: -136.277
where: short stacking energy: -48.777
Base-Backbone interact. energy: -0.495
local terms energy: -69.154935
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -17.270
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -9.741
tors. eta vs tors. theta energy: -13.106
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: 4, replica: 8
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -189.894241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.894241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.934755 (E_RNA)
where:
Base-Base interactions energy: -117.275
where: short stacking energy: -45.887
Base-Backbone interact. energy: 0.072
local terms energy: -73.731568
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -16.148
flat angles C4'-P-C4' energy: -18.172
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: -9.455
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -195.609366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.609366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.451313 (E_RNA)
where:
Base-Base interactions energy: -125.400
where: short stacking energy: -48.258
Base-Backbone interact. energy: -0.493
local terms energy: -70.681501
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -19.168
flat angles C4'-P-C4' energy: -16.495
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: -17.435
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -185.066513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.066513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.597658 (E_RNA)
where:
Base-Base interactions energy: -120.214
where: short stacking energy: -46.618
Base-Backbone interact. energy: -0.241
local terms energy: -65.282977
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -13.453
flat angles C4'-P-C4' energy: -12.694
flat angles P-C4'-P energy: -11.391
tors. eta vs tors. theta energy: -14.230
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -157.359115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.359115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.808505 (E_RNA)
where:
Base-Base interactions energy: -106.970
where: short stacking energy: -30.190
Base-Backbone interact. energy: 2.906
local terms energy: -53.858386
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -12.174
flat angles C4'-P-C4' energy: -15.326
flat angles P-C4'-P energy: -9.866
tors. eta vs tors. theta energy: -1.237
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -173.801817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.801817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.291431 (E_RNA)
where:
Base-Base interactions energy: -120.631
where: short stacking energy: -54.563
Base-Backbone interact. energy: -0.421
local terms energy: -53.239731
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -13.367
flat angles P-C4'-P energy: -3.892
tors. eta vs tors. theta energy: -11.752
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: 4
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -271.140025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.140025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.220891 (E_RNA)
where:
Base-Base interactions energy: -182.614
where: short stacking energy: -89.162
Base-Backbone interact. energy: -0.001
local terms energy: -88.606040
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -16.107
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -24.142
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: 306
Temperature: 0.964286
Total energy: -266.782775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.782775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.811103 (E_RNA)
where:
Base-Base interactions energy: -182.995
where: short stacking energy: -87.598
Base-Backbone interact. energy: -0.001
local terms energy: -84.283464
where:
bonds (distance) C4'-P energy: -13.094
bonds (distance) P-C4' energy: -18.119
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -26.481
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -214.399474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.828737 (E_RNA)
where:
Base-Base interactions energy: -144.339
where: short stacking energy: -65.592
Base-Backbone interact. energy: -0.379
local terms energy: -70.776481
where:
bonds (distance) C4'-P energy: -12.849
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -13.100
flat angles P-C4'-P energy: -7.775
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -215.459510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.459510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.786066 (E_RNA)
where:
Base-Base interactions energy: -143.092
where: short stacking energy: -60.580
Base-Backbone interact. energy: -0.808
local terms energy: -73.801558
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -13.961
flat angles P-C4'-P energy: -10.619
tors. eta vs tors. theta energy: -13.555
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -177.272065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.919652 (E_RNA)
where:
Base-Base interactions energy: -109.409
where: short stacking energy: -44.001
Base-Backbone interact. energy: -0.186
local terms energy: -68.809084
where:
bonds (distance) C4'-P energy: -16.211
bonds (distance) P-C4' energy: -15.009
flat angles C4'-P-C4' energy: -13.855
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -10.788
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -186.810199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.810199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.966536 (E_RNA)
where:
Base-Base interactions energy: -118.178
where: short stacking energy: -46.721
Base-Backbone interact. energy: -1.199
local terms energy: -68.677225
where:
bonds (distance) C4'-P energy: -15.006
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -14.408
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -12.040
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -171.957577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.957577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.112948 (E_RNA)
where:
Base-Base interactions energy: -112.405
where: short stacking energy: -44.397
Base-Backbone interact. energy: -0.431
local terms energy: -62.277362
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -11.404
tors. eta vs tors. theta energy: -6.622
Dist. restrs. and SS energy: 3.155 (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: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -142.377590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.377590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.916284 (E_RNA)
where:
Base-Base interactions energy: -99.771
where: short stacking energy: -34.386
Base-Backbone interact. energy: -0.363
local terms energy: -46.782491
where:
bonds (distance) C4'-P energy: -3.761
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -7.639
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -6.693
Dist. restrs. and SS energy: 4.539 (S_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: 307
Temperature: 0.900000
Total energy: -271.238345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.238345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.282491 (E_RNA)
where:
Base-Base interactions energy: -177.107
where: short stacking energy: -84.438
Base-Backbone interact. energy: -0.001
local terms energy: -94.174668
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -19.858
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -27.262
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -266.173920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.173920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.521967 (E_RNA)
where:
Base-Base interactions energy: -176.467
where: short stacking energy: -87.421
Base-Backbone interact. energy: -0.000
local terms energy: -90.054653
where:
bonds (distance) C4'-P energy: -17.109
bonds (distance) P-C4' energy: -18.003
flat angles C4'-P-C4' energy: -15.640
flat angles P-C4'-P energy: -12.538
tors. eta vs tors. theta energy: -26.765
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -214.434501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.434501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.736964 (E_RNA)
where:
Base-Base interactions energy: -140.409
where: short stacking energy: -62.843
Base-Backbone interact. energy: -0.608
local terms energy: -73.719907
where:
bonds (distance) C4'-P energy: -14.808
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -15.348
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -209.883203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.180685 (E_RNA)
where:
Base-Base interactions energy: -138.317
where: short stacking energy: -56.846
Base-Backbone interact. energy: -0.955
local terms energy: -70.908789
where:
bonds (distance) C4'-P energy: -17.300
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -8.951
tors. eta vs tors. theta energy: -14.572
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: 307
Temperature: 1.157143
Total energy: -187.735945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.961972 (E_RNA)
where:
Base-Base interactions energy: -125.711
where: short stacking energy: -44.617
Base-Backbone interact. energy: -0.163
local terms energy: -62.087228
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -9.572
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -11.337
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -180.814606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.814606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.731943 (E_RNA)
where:
Base-Base interactions energy: -114.436
where: short stacking energy: -42.610
Base-Backbone interact. energy: -0.637
local terms energy: -68.075012
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -14.943
flat angles C4'-P-C4' energy: -15.850
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -11.562
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -159.677350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.677350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.855259 (E_RNA)
where:
Base-Base interactions energy: -105.598
where: short stacking energy: -39.489
Base-Backbone interact. energy: 0.764
local terms energy: -59.021106
where:
bonds (distance) C4'-P energy: -9.023
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -12.054
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -9.339
Dist. restrs. and SS energy: 4.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -114.521386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.521386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.812425 (E_RNA)
where:
Base-Base interactions energy: -75.589
where: short stacking energy: -22.738
Base-Backbone interact. energy: -0.376
local terms energy: -41.847114
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -13.154
flat angles C4'-P-C4' energy: -12.974
flat angles P-C4'-P energy: -2.152
tors. eta vs tors. theta energy: 0.254
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -275.333815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.333815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.587266 (E_RNA)
where:
Base-Base interactions energy: -182.916
where: short stacking energy: -87.774
Base-Backbone interact. energy: -0.003
local terms energy: -92.717322
where:
bonds (distance) C4'-P energy: -16.173
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -12.523
tors. eta vs tors. theta energy: -29.171
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -271.344388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.344388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.417501 (E_RNA)
where:
Base-Base interactions energy: -180.878
where: short stacking energy: -87.437
Base-Backbone interact. energy: -0.001
local terms energy: -90.538506
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -12.864
tors. eta vs tors. theta energy: -28.150
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: 308
Temperature: 1.028571
Total energy: -216.811280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.811280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.862444 (E_RNA)
where:
Base-Base interactions energy: -144.769
where: short stacking energy: -65.436
Base-Backbone interact. energy: 0.132
local terms energy: -72.225694
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -14.715
flat angles C4'-P-C4' energy: -13.661
flat angles P-C4'-P energy: -9.837
tors. eta vs tors. theta energy: -17.342
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: 308
Temperature: 1.092857
Total energy: -212.101605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.101605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.651122 (E_RNA)
where:
Base-Base interactions energy: -142.818
where: short stacking energy: -58.035
Base-Backbone interact. energy: -1.446
local terms energy: -70.691080
where:
bonds (distance) C4'-P energy: -12.957
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -15.858
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -13.385
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -188.468230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.468230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.791440 (E_RNA)
where:
Base-Base interactions energy: -128.646
where: short stacking energy: -46.931
Base-Backbone interact. energy: -0.552
local terms energy: -59.593546
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -12.771
flat angles C4'-P-C4' energy: -14.400
flat angles P-C4'-P energy: -9.592
tors. eta vs tors. theta energy: -9.931
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: 6
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -189.404335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.404335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.728952 (E_RNA)
where:
Base-Base interactions energy: -126.076
where: short stacking energy: -52.482
Base-Backbone interact. energy: -0.486
local terms energy: -63.166151
where:
bonds (distance) C4'-P energy: -13.198
bonds (distance) P-C4' energy: -12.341
flat angles C4'-P-C4' energy: -14.267
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -14.884
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -172.387456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.387456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.281297 (E_RNA)
where:
Base-Base interactions energy: -118.916
where: short stacking energy: -50.125
Base-Backbone interact. energy: 2.349
local terms energy: -58.714285
where:
bonds (distance) C4'-P energy: -8.616
bonds (distance) P-C4' energy: -10.318
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -9.303
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -120.168930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.168930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.977871 (E_RNA)
where:
Base-Base interactions energy: -80.615
where: short stacking energy: -29.839
Base-Backbone interact. energy: -0.305
local terms energy: -48.057543
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -9.905
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -3.620
tors. eta vs tors. theta energy: -6.787
Dist. restrs. and SS energy: 8.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -268.787864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.787864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.223311 (E_RNA)
where:
Base-Base interactions energy: -185.632
where: short stacking energy: -89.222
Base-Backbone interact. energy: -0.001
local terms energy: -83.590939
where:
bonds (distance) C4'-P energy: -10.583
bonds (distance) P-C4' energy: -14.018
flat angles C4'-P-C4' energy: -19.387
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -27.232
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: 2, replica: 4
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -282.542298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.542298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.542298 (E_RNA)
where:
Base-Base interactions energy: -186.617
where: short stacking energy: -90.041
Base-Backbone interact. energy: -0.001
local terms energy: -95.924180
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -18.039
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -14.802
tors. eta vs tors. theta energy: -27.848
Dist. restrs. and SS energy: 0.000 (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: 309
Temperature: 1.028571
Total energy: -206.366774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.366774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.875769 (E_RNA)
where:
Base-Base interactions energy: -140.609
where: short stacking energy: -56.363
Base-Backbone interact. energy: -0.503
local terms energy: -67.358196
where:
bonds (distance) C4'-P energy: -16.335
bonds (distance) P-C4' energy: -13.968
flat angles C4'-P-C4' energy: -13.957
flat angles P-C4'-P energy: -7.690
tors. eta vs tors. theta energy: -15.408
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -197.005665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.005665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.418900 (E_RNA)
where:
Base-Base interactions energy: -138.640
where: short stacking energy: -61.012
Base-Backbone interact. energy: -1.001
local terms energy: -60.865049
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -10.681
flat angles C4'-P-C4' energy: -11.246
flat angles P-C4'-P energy: -10.810
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -185.079210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.079210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.432056 (E_RNA)
where:
Base-Base interactions energy: -118.199
where: short stacking energy: -43.909
Base-Backbone interact. energy: -1.558
local terms energy: -65.675248
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -15.341
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: -7.658
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: 309
Temperature: 1.221429
Total energy: -186.802123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.317209 (E_RNA)
where:
Base-Base interactions energy: -114.922
where: short stacking energy: -39.948
Base-Backbone interact. energy: 1.561
local terms energy: -73.956645
where:
bonds (distance) C4'-P energy: -13.089
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -15.396
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -11.979
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -191.326578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.326578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.441144 (E_RNA)
where:
Base-Base interactions energy: -128.322
where: short stacking energy: -41.431
Base-Backbone interact. energy: -0.076
local terms energy: -65.304133
where:
bonds (distance) C4'-P energy: -16.770
bonds (distance) P-C4' energy: -10.224
flat angles C4'-P-C4' energy: -11.239
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -14.344
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -134.209528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.209528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.357032 (E_RNA)
where:
Base-Base interactions energy: -89.141
where: short stacking energy: -30.817
Base-Backbone interact. energy: -0.451
local terms energy: -55.765260
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -13.063
flat angles C4'-P-C4' energy: -8.310
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -8.692
Dist. restrs. and SS energy: 11.148 (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: 4
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -266.674091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.674091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.973342 (E_RNA)
where:
Base-Base interactions energy: -174.515
where: short stacking energy: -83.864
Base-Backbone interact. energy: -0.006
local terms energy: -92.452482
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -14.063
tors. eta vs tors. theta energy: -27.228
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -266.088209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.088209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.092395 (E_RNA)
where:
Base-Base interactions energy: -175.454
where: short stacking energy: -84.302
Base-Backbone interact. energy: -0.000
local terms energy: -90.638417
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -27.101
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -210.454311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.454311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.633584 (E_RNA)
where:
Base-Base interactions energy: -139.861
where: short stacking energy: -52.379
Base-Backbone interact. energy: -0.445
local terms energy: -70.327176
where:
bonds (distance) C4'-P energy: -15.912
bonds (distance) P-C4' energy: -14.814
flat angles C4'-P-C4' energy: -15.580
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -12.765
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -206.758837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.758837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.034307 (E_RNA)
where:
Base-Base interactions energy: -139.139
where: short stacking energy: -52.277
Base-Backbone interact. energy: -0.343
local terms energy: -67.551981
where:
bonds (distance) C4'-P energy: -15.681
bonds (distance) P-C4' energy: -14.112
flat angles C4'-P-C4' energy: -15.105
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -13.114
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -198.370349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.370349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.788603 (E_RNA)
where:
Base-Base interactions energy: -129.781
where: short stacking energy: -48.540
Base-Backbone interact. energy: -0.460
local terms energy: -68.547623
where:
bonds (distance) C4'-P energy: -11.471
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -13.635
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -12.311
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -185.311289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.311289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.810336 (E_RNA)
where:
Base-Base interactions energy: -126.333
where: short stacking energy: -58.166
Base-Backbone interact. energy: -0.116
local terms energy: -60.361130
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -12.097
flat angles C4'-P-C4' energy: -11.757
flat angles P-C4'-P energy: -6.382
tors. eta vs tors. theta energy: -16.988
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -161.883923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.883923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.424759 (E_RNA)
where:
Base-Base interactions energy: -107.283
where: short stacking energy: -32.968
Base-Backbone interact. energy: -0.230
local terms energy: -59.321541
where:
bonds (distance) C4'-P energy: -14.743
bonds (distance) P-C4' energy: -12.635
flat angles C4'-P-C4' energy: -15.419
flat angles P-C4'-P energy: -2.444
tors. eta vs tors. theta energy: -14.080
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -121.015609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.015609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.773649 (E_RNA)
where:
Base-Base interactions energy: -77.082
where: short stacking energy: -22.523
Base-Backbone interact. energy: -0.379
local terms energy: -52.312071
where:
bonds (distance) C4'-P energy: -3.268
bonds (distance) P-C4' energy: -18.239
flat angles C4'-P-C4' energy: -15.855
flat angles P-C4'-P energy: -7.842
tors. eta vs tors. theta energy: -7.108
Dist. restrs. and SS energy: 8.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -272.228568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.228568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.387285 (E_RNA)
where:
Base-Base interactions energy: -177.632
where: short stacking energy: -85.279
Base-Backbone interact. energy: -0.000
local terms energy: -94.755067
where:
bonds (distance) C4'-P energy: -16.241
bonds (distance) P-C4' energy: -19.316
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -272.798925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.798925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.921145 (E_RNA)
where:
Base-Base interactions energy: -185.325
where: short stacking energy: -87.973
Base-Backbone interact. energy: -0.001
local terms energy: -87.595924
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -13.846
tors. eta vs tors. theta energy: -26.619
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -215.164156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.164156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.402056 (E_RNA)
where:
Base-Base interactions energy: -146.139
where: short stacking energy: -54.988
Base-Backbone interact. energy: -0.971
local terms energy: -68.616469
where:
bonds (distance) C4'-P energy: -15.320
bonds (distance) P-C4' energy: -18.252
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -7.269
tors. eta vs tors. theta energy: -12.326
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -212.922652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.191408 (E_RNA)
where:
Base-Base interactions energy: -147.491
where: short stacking energy: -65.669
Base-Backbone interact. energy: 0.309
local terms energy: -66.185759
where:
bonds (distance) C4'-P energy: -12.040
bonds (distance) P-C4' energy: -14.477
flat angles C4'-P-C4' energy: -11.667
flat angles P-C4'-P energy: -10.980
tors. eta vs tors. theta energy: -17.022
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -189.093151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.193111 (E_RNA)
where:
Base-Base interactions energy: -127.843
where: short stacking energy: -51.662
Base-Backbone interact. energy: -0.342
local terms energy: -63.008720
where:
bonds (distance) C4'-P energy: -11.531
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -15.083
flat angles P-C4'-P energy: -9.631
tors. eta vs tors. theta energy: -12.144
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -174.983631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.228558 (E_RNA)
where:
Base-Base interactions energy: -123.596
where: short stacking energy: -46.342
Base-Backbone interact. energy: -0.401
local terms energy: -52.231764
where:
bonds (distance) C4'-P energy: -10.104
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -8.152
flat angles P-C4'-P energy: -8.467
tors. eta vs tors. theta energy: -7.634
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -144.986050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.986050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.627341 (E_RNA)
where:
Base-Base interactions energy: -101.421
where: short stacking energy: -34.139
Base-Backbone interact. energy: -0.338
local terms energy: -47.835450
where:
bonds (distance) C4'-P energy: -13.293
bonds (distance) P-C4' energy: -13.499
flat angles C4'-P-C4' energy: -8.022
flat angles P-C4'-P energy: -4.284
tors. eta vs tors. theta energy: -8.737
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -114.567216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.567216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.501398 (E_RNA)
where:
Base-Base interactions energy: -66.813
where: short stacking energy: -19.893
Base-Backbone interact. energy: 0.578
local terms energy: -53.265571
where:
bonds (distance) C4'-P energy: -16.275
bonds (distance) P-C4' energy: -10.733
flat angles C4'-P-C4' energy: -12.933
flat angles P-C4'-P energy: -11.710
tors. eta vs tors. theta energy: -1.614
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -273.625917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.625917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.626767 (E_RNA)
where:
Base-Base interactions energy: -185.173
where: short stacking energy: -90.606
Base-Backbone interact. energy: -0.002
local terms energy: -88.451752
where:
bonds (distance) C4'-P energy: -14.257
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -26.755
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: 4
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -263.764690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.806158 (E_RNA)
where:
Base-Base interactions energy: -175.733
where: short stacking energy: -83.358
Base-Backbone interact. energy: -0.000
local terms energy: -88.072710
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -14.683
flat angles C4'-P-C4' energy: -19.426
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -27.324
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: 5
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -224.396887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.396887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.427173 (E_RNA)
where:
Base-Base interactions energy: -152.667
where: short stacking energy: -64.083
Base-Backbone interact. energy: -0.573
local terms energy: -71.187186
where:
bonds (distance) C4'-P energy: -11.780
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -12.067
flat angles P-C4'-P energy: -12.160
tors. eta vs tors. theta energy: -17.893
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: 8
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -212.894717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.894717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.638602 (E_RNA)
where:
Base-Base interactions energy: -145.571
where: short stacking energy: -65.573
Base-Backbone interact. energy: 0.247
local terms energy: -68.314824
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -9.925
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -16.028
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -182.980367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.745607 (E_RNA)
where:
Base-Base interactions energy: -116.079
where: short stacking energy: -44.342
Base-Backbone interact. energy: 0.059
local terms energy: -70.726485
where:
bonds (distance) C4'-P energy: -11.767
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -9.778
tors. eta vs tors. theta energy: -14.310
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -181.875240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.875240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.830184 (E_RNA)
where:
Base-Base interactions energy: -117.829
where: short stacking energy: -48.558
Base-Backbone interact. energy: -0.255
local terms energy: -65.746571
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -9.166
flat angles P-C4'-P energy: -9.646
tors. eta vs tors. theta energy: -12.671
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -134.066309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.066309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.181917 (E_RNA)
where:
Base-Base interactions energy: -87.641
where: short stacking energy: -29.536
Base-Backbone interact. energy: -0.855
local terms energy: -50.882886
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -16.818
flat angles C4'-P-C4' energy: -11.770
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -1.454
Dist. restrs. and SS energy: 4.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -108.057272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.055850 (E_RNA)
where:
Base-Base interactions energy: -64.439
where: short stacking energy: -17.228
Base-Backbone interact. energy: 1.593
local terms energy: -50.275963
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -11.994
flat angles C4'-P-C4' energy: -12.087
flat angles P-C4'-P energy: -13.221
tors. eta vs tors. theta energy: 2.678
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -273.848150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.848150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.989946 (E_RNA)
where:
Base-Base interactions energy: -180.411
where: short stacking energy: -87.435
Base-Backbone interact. energy: -0.005
local terms energy: -93.663656
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -16.854
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -27.325
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -267.438027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.438027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.448388 (E_RNA)
where:
Base-Base interactions energy: -180.275
where: short stacking energy: -84.130
Base-Backbone interact. energy: -0.000
local terms energy: -87.294670
where:
bonds (distance) C4'-P energy: -13.992
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -11.790
tors. eta vs tors. theta energy: -26.238
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -213.750507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.750507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.218270 (E_RNA)
where:
Base-Base interactions energy: -149.913
where: short stacking energy: -62.954
Base-Backbone interact. energy: -1.160
local terms energy: -64.231729
where:
bonds (distance) C4'-P energy: -13.557
bonds (distance) P-C4' energy: -13.910
flat angles C4'-P-C4' energy: -14.762
flat angles P-C4'-P energy: -4.291
tors. eta vs tors. theta energy: -17.712
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -207.864378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.864378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.652270 (E_RNA)
where:
Base-Base interactions energy: -136.469
where: short stacking energy: -59.570
Base-Backbone interact. energy: 0.021
local terms energy: -72.203982
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -9.530
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -16.285
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -195.737302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.737302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.004575 (E_RNA)
where:
Base-Base interactions energy: -124.358
where: short stacking energy: -56.145
Base-Backbone interact. energy: 2.157
local terms energy: -73.803094
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -11.225
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -175.200147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.010869 (E_RNA)
where:
Base-Base interactions energy: -118.165
where: short stacking energy: -44.221
Base-Backbone interact. energy: -0.299
local terms energy: -61.546279
where:
bonds (distance) C4'-P energy: -12.836
bonds (distance) P-C4' energy: -14.439
flat angles C4'-P-C4' energy: -12.607
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -9.579
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -135.583602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.583602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.493027 (E_RNA)
where:
Base-Base interactions energy: -91.396
where: short stacking energy: -21.429
Base-Backbone interact. energy: -0.202
local terms energy: -44.895534
where:
bonds (distance) C4'-P energy: -11.504
bonds (distance) P-C4' energy: -17.420
flat angles C4'-P-C4' energy: -8.518
flat angles P-C4'-P energy: -5.080
tors. eta vs tors. theta energy: -2.373
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -88.402665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.402665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.727632 (E_RNA)
where:
Base-Base interactions energy: -60.044
where: short stacking energy: -17.667
Base-Backbone interact. energy: -0.536
local terms energy: -48.149298
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -17.176
flat angles C4'-P-C4' energy: -14.359
flat angles P-C4'-P energy: -1.275
tors. eta vs tors. theta energy: 1.774
Dist. restrs. and SS energy: 20.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -266.623165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.623165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.017249 (E_RNA)
where:
Base-Base interactions energy: -180.483
where: short stacking energy: -82.709
Base-Backbone interact. energy: -0.000
local terms energy: -86.558687
where:
bonds (distance) C4'-P energy: -9.098
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -20.027
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -26.017
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -260.473274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.473274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.689832 (E_RNA)
where:
Base-Base interactions energy: -179.345
where: short stacking energy: -84.137
Base-Backbone interact. energy: -0.010
local terms energy: -81.785920
where:
bonds (distance) C4'-P energy: -12.476
bonds (distance) P-C4' energy: -18.187
flat angles C4'-P-C4' energy: -16.385
flat angles P-C4'-P energy: -8.403
tors. eta vs tors. theta energy: -26.335
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -212.160761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.775380 (E_RNA)
where:
Base-Base interactions energy: -140.296
where: short stacking energy: -60.971
Base-Backbone interact. energy: -0.929
local terms energy: -71.550763
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -12.426
flat angles P-C4'-P energy: -10.950
tors. eta vs tors. theta energy: -13.589
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -202.358193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.358193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.455848 (E_RNA)
where:
Base-Base interactions energy: -131.951
where: short stacking energy: -51.893
Base-Backbone interact. energy: -0.556
local terms energy: -71.948510
where:
bonds (distance) C4'-P energy: -13.734
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -17.328
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -13.555
Dist. restrs. and SS energy: 2.098 (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: 7
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -190.907554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.907554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.807114 (E_RNA)
where:
Base-Base interactions energy: -127.838
where: short stacking energy: -57.083
Base-Backbone interact. energy: -0.450
local terms energy: -63.519246
where:
bonds (distance) C4'-P energy: -11.006
bonds (distance) P-C4' energy: -16.381
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -8.750
tors. eta vs tors. theta energy: -11.320
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -170.054158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.054158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.218287 (E_RNA)
where:
Base-Base interactions energy: -112.108
where: short stacking energy: -39.257
Base-Backbone interact. energy: 1.948
local terms energy: -66.014208
where:
bonds (distance) C4'-P energy: -18.064
bonds (distance) P-C4' energy: -14.965
flat angles C4'-P-C4' energy: -17.148
flat angles P-C4'-P energy: -4.830
tors. eta vs tors. theta energy: -11.008
Dist. restrs. and SS energy: 5.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -107.480054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.990332 (E_RNA)
where:
Base-Base interactions energy: -77.253
where: short stacking energy: -19.983
Base-Backbone interact. energy: 2.021
local terms energy: -37.758445
where:
bonds (distance) C4'-P energy: -9.874
bonds (distance) P-C4' energy: -15.862
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: 0.023
tors. eta vs tors. theta energy: -4.688
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -125.422773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.422773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.269077 (E_RNA)
where:
Base-Base interactions energy: -86.880
where: short stacking energy: -21.254
Base-Backbone interact. energy: -0.430
local terms energy: -43.769758
where:
bonds (distance) C4'-P energy: -13.859
bonds (distance) P-C4' energy: -13.572
flat angles C4'-P-C4' energy: -8.123
flat angles P-C4'-P energy: -8.733
tors. eta vs tors. theta energy: 0.518
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -264.614124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.614124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.822749 (E_RNA)
where:
Base-Base interactions energy: -176.819
where: short stacking energy: -82.861
Base-Backbone interact. energy: -0.001
local terms energy: -88.002787
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -11.803
tors. eta vs tors. theta energy: -24.753
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: 1
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -264.960050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.960050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.173087 (E_RNA)
where:
Base-Base interactions energy: -181.741
where: short stacking energy: -88.313
Base-Backbone interact. energy: -0.007
local terms energy: -84.193538
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -12.102
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -25.052
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -217.410708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.571369 (E_RNA)
where:
Base-Base interactions energy: -144.280
where: short stacking energy: -59.232
Base-Backbone interact. energy: -0.776
local terms energy: -72.516036
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -14.344
flat angles P-C4'-P energy: -12.418
tors. eta vs tors. theta energy: -13.413
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -202.973490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.973490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.274599 (E_RNA)
where:
Base-Base interactions energy: -132.344
where: short stacking energy: -56.895
Base-Backbone interact. energy: -0.701
local terms energy: -72.229505
where:
bonds (distance) C4'-P energy: -12.239
bonds (distance) P-C4' energy: -15.050
flat angles C4'-P-C4' energy: -17.170
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -15.182
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -182.836911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.836911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.160399 (E_RNA)
where:
Base-Base interactions energy: -122.072
where: short stacking energy: -49.084
Base-Backbone interact. energy: -0.158
local terms energy: -62.929846
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -6.956
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -14.120
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -178.467020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.467020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.267662 (E_RNA)
where:
Base-Base interactions energy: -130.771
where: short stacking energy: -45.458
Base-Backbone interact. energy: -0.374
local terms energy: -54.666703
where:
bonds (distance) C4'-P energy: -9.508
bonds (distance) P-C4' energy: -14.581
flat angles C4'-P-C4' energy: -9.892
flat angles P-C4'-P energy: -12.954
tors. eta vs tors. theta energy: -7.730
Dist. restrs. and SS energy: 6.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -135.776420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.776420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.779270 (E_RNA)
where:
Base-Base interactions energy: -91.063
where: short stacking energy: -39.879
Base-Backbone interact. energy: 1.229
local terms energy: -53.386909
where:
bonds (distance) C4'-P energy: -10.863
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -9.225
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -7.843
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -111.532170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.532170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.465775 (E_RNA)
where:
Base-Base interactions energy: -75.133
where: short stacking energy: -20.416
Base-Backbone interact. energy: -0.383
local terms energy: -38.949742
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -11.055
flat angles C4'-P-C4' energy: -6.317
flat angles P-C4'-P energy: -8.457
tors. eta vs tors. theta energy: 0.395
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. 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: -274.562091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.562091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.582629 (E_RNA)
where:
Base-Base interactions energy: -185.284
where: short stacking energy: -85.253
Base-Backbone interact. energy: -0.001
local terms energy: -90.788651
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -17.832
flat angles C4'-P-C4' energy: -17.535
flat angles P-C4'-P energy: -13.037
tors. eta vs tors. theta energy: -27.027
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -261.516077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.516077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.639560 (E_RNA)
where:
Base-Base interactions energy: -178.449
where: short stacking energy: -82.047
Base-Backbone interact. energy: -0.001
local terms energy: -83.189113
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -12.892
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -25.910
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -208.314794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.314794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.441626 (E_RNA)
where:
Base-Base interactions energy: -136.476
where: short stacking energy: -51.827
Base-Backbone interact. energy: -0.934
local terms energy: -71.032119
where:
bonds (distance) C4'-P energy: -11.094
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -15.194
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -14.402
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -197.102906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.642402 (E_RNA)
where:
Base-Base interactions energy: -131.228
where: short stacking energy: -60.362
Base-Backbone interact. energy: -0.367
local terms energy: -69.047451
where:
bonds (distance) C4'-P energy: -11.574
bonds (distance) P-C4' energy: -20.076
flat angles C4'-P-C4' energy: -10.966
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -12.845
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -177.900248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.900248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.485204 (E_RNA)
where:
Base-Base interactions energy: -120.431
where: short stacking energy: -50.562
Base-Backbone interact. energy: 1.261
local terms energy: -62.498688
where:
bonds (distance) C4'-P energy: -12.355
bonds (distance) P-C4' energy: -14.252
flat angles C4'-P-C4' energy: -13.747
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -11.733
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -170.252109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.252109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.445846 (E_RNA)
where:
Base-Base interactions energy: -121.350
where: short stacking energy: -45.410
Base-Backbone interact. energy: -0.341
local terms energy: -53.743542
where:
bonds (distance) C4'-P energy: -9.106
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -11.022
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -10.399
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -115.276508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.276508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.809505 (E_RNA)
where:
Base-Base interactions energy: -66.204
where: short stacking energy: -37.021
Base-Backbone interact. energy: -0.203
local terms energy: -61.403038
where:
bonds (distance) C4'-P energy: -10.458
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -4.492
Dist. restrs. and SS energy: 12.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -97.992508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.992508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.133934 (E_RNA)
where:
Base-Base interactions energy: -68.986
where: short stacking energy: -26.504
Base-Backbone interact. energy: 0.550
local terms energy: -42.830648
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -8.967
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -5.372
tors. eta vs tors. theta energy: -4.128
Dist. restrs. and SS energy: 13.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -267.024556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.220127 (E_RNA)
where:
Base-Base interactions energy: -174.873
where: short stacking energy: -81.543
Base-Backbone interact. energy: -0.005
local terms energy: -94.619028
where:
bonds (distance) C4'-P energy: -19.751
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -27.157
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -212.634356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.634356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.763350 (E_RNA)
where:
Base-Base interactions energy: -135.926
where: short stacking energy: -46.656
Base-Backbone interact. energy: -0.480
local terms energy: -76.357610
where:
bonds (distance) C4'-P energy: -19.088
bonds (distance) P-C4' energy: -15.982
flat angles C4'-P-C4' energy: -16.586
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -12.987
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -254.540763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.066634 (E_RNA)
where:
Base-Base interactions energy: -180.629
where: short stacking energy: -88.432
Base-Backbone interact. energy: 0.553
local terms energy: -74.991225
where:
bonds (distance) C4'-P energy: -8.134
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -15.169
flat angles P-C4'-P energy: -7.281
tors. eta vs tors. theta energy: -27.202
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -204.264938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.264938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.857469 (E_RNA)
where:
Base-Base interactions energy: -141.460
where: short stacking energy: -52.923
Base-Backbone interact. energy: -0.237
local terms energy: -63.160660
where:
bonds (distance) C4'-P energy: -8.259
bonds (distance) P-C4' energy: -15.204
flat angles C4'-P-C4' energy: -15.290
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -11.199
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -170.219137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.219137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.038513 (E_RNA)
where:
Base-Base interactions energy: -114.022
where: short stacking energy: -44.699
Base-Backbone interact. energy: -0.473
local terms energy: -60.543365
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -15.132
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -5.945
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -158.256061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.256061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.775284 (E_RNA)
where:
Base-Base interactions energy: -112.480
where: short stacking energy: -36.992
Base-Backbone interact. energy: -0.833
local terms energy: -46.563208
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -11.892
flat angles C4'-P-C4' energy: -10.066
flat angles P-C4'-P energy: -6.809
tors. eta vs tors. theta energy: -5.368
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -131.528112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.528112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.316233 (E_RNA)
where:
Base-Base interactions energy: -83.119
where: short stacking energy: -33.247
Base-Backbone interact. energy: -0.435
local terms energy: -53.125257
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -12.597
flat angles C4'-P-C4' energy: -12.542
flat angles P-C4'-P energy: -4.914
tors. eta vs tors. theta energy: -7.297
Dist. restrs. and SS energy: 4.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -101.849396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.849396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.708659 (E_RNA)
where:
Base-Base interactions energy: -65.180
where: short stacking energy: -19.959
Base-Backbone interact. energy: 2.484
local terms energy: -49.012307
where:
bonds (distance) C4'-P energy: -11.776
bonds (distance) P-C4' energy: -12.404
flat angles C4'-P-C4' energy: -11.343
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -2.233
Dist. restrs. and SS energy: 9.859 (S_DIST_RNA)
chem. 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: -269.046455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.046455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.385511 (E_RNA)
where:
Base-Base interactions energy: -175.817
where: short stacking energy: -88.160
Base-Backbone interact. energy: -0.001
local terms energy: -93.567779
where:
bonds (distance) C4'-P energy: -17.759
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -11.123
tors. eta vs tors. theta energy: -25.630
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: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -210.988151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.988151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.220173 (E_RNA)
where:
Base-Base interactions energy: -139.616
where: short stacking energy: -51.522
Base-Backbone interact. energy: -0.327
local terms energy: -71.276974
where:
bonds (distance) C4'-P energy: -16.210
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -17.686
flat angles P-C4'-P energy: -10.940
tors. eta vs tors. theta energy: -11.103
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -238.475696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.475696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.710879 (E_RNA)
where:
Base-Base interactions energy: -154.788
where: short stacking energy: -72.895
Base-Backbone interact. energy: -0.000
local terms energy: -84.462047
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -15.629
flat angles C4'-P-C4' energy: -15.738
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -24.144
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -191.356757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.356757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.115342 (E_RNA)
where:
Base-Base interactions energy: -132.156
where: short stacking energy: -49.118
Base-Backbone interact. energy: -0.043
local terms energy: -60.852006
where:
bonds (distance) C4'-P energy: -10.774
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -13.637
flat angles P-C4'-P energy: -7.088
tors. eta vs tors. theta energy: -10.357
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -180.633202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.633202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.443715 (E_RNA)
where:
Base-Base interactions energy: -113.865
where: short stacking energy: -40.634
Base-Backbone interact. energy: -0.301
local terms energy: -67.668342
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -5.422
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -182.353839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.353839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.527871 (E_RNA)
where:
Base-Base interactions energy: -128.516
where: short stacking energy: -44.665
Base-Backbone interact. energy: -0.755
local terms energy: -54.032017
where:
bonds (distance) C4'-P energy: -10.745
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -10.735
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -8.465
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -134.120349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.120349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.035188 (E_RNA)
where:
Base-Base interactions energy: -84.033
where: short stacking energy: -37.083
Base-Backbone interact. energy: -0.883
local terms energy: -60.048608
where:
bonds (distance) C4'-P energy: -12.158
bonds (distance) P-C4' energy: -16.434
flat angles C4'-P-C4' energy: -12.866
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -7.271
Dist. restrs. and SS energy: 9.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -101.075902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.172698 (E_RNA)
where:
Base-Base interactions energy: -63.212
where: short stacking energy: -20.575
Base-Backbone interact. energy: -0.435
local terms energy: -47.525096
where:
bonds (distance) C4'-P energy: -9.378
bonds (distance) P-C4' energy: -20.920
flat angles C4'-P-C4' energy: -12.694
flat angles P-C4'-P energy: -5.944
tors. eta vs tors. theta energy: 1.411
Dist. restrs. and SS energy: 10.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -272.615668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.615668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.684236 (E_RNA)
where:
Base-Base interactions energy: -179.085
where: short stacking energy: -88.339
Base-Backbone interact. energy: -0.003
local terms energy: -93.596177
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -18.106
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -27.735
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -252.976810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.976810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.075816 (E_RNA)
where:
Base-Base interactions energy: -170.249
where: short stacking energy: -78.655
Base-Backbone interact. energy: -0.001
local terms energy: -82.825841
where:
bonds (distance) C4'-P energy: -16.898
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -14.491
flat angles P-C4'-P energy: -11.046
tors. eta vs tors. theta energy: -24.865
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -208.076255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.076255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.442569 (E_RNA)
where:
Base-Base interactions energy: -136.881
where: short stacking energy: -55.652
Base-Backbone interact. energy: -0.735
local terms energy: -70.839768
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -12.717
flat angles C4'-P-C4' energy: -17.841
flat angles P-C4'-P energy: -6.317
tors. eta vs tors. theta energy: -15.415
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -187.738196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.738196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.628921 (E_RNA)
where:
Base-Base interactions energy: -121.011
where: short stacking energy: -47.877
Base-Backbone interact. energy: 0.180
local terms energy: -67.798158
where:
bonds (distance) C4'-P energy: -11.821
bonds (distance) P-C4' energy: -16.211
flat angles C4'-P-C4' energy: -15.182
flat angles P-C4'-P energy: -13.380
tors. eta vs tors. theta energy: -11.204
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -200.900443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.900443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.413089 (E_RNA)
where:
Base-Base interactions energy: -136.225
where: short stacking energy: -58.997
Base-Backbone interact. energy: -0.263
local terms energy: -64.925230
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -14.307
flat angles C4'-P-C4' energy: -11.097
flat angles P-C4'-P energy: -11.238
tors. eta vs tors. theta energy: -12.753
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: 6, replica: 7
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -192.921551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.921551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.155859 (E_RNA)
where:
Base-Base interactions energy: -126.577
where: short stacking energy: -45.964
Base-Backbone interact. energy: -0.392
local terms energy: -66.187036
where:
bonds (distance) C4'-P energy: -14.131
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -13.125
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -6.300
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: 7, replica: 6
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -124.639549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.815824 (E_RNA)
where:
Base-Base interactions energy: -79.899
where: short stacking energy: -26.506
Base-Backbone interact. energy: -0.245
local terms energy: -55.015970
where:
bonds (distance) C4'-P energy: -12.057
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -12.405
flat angles P-C4'-P energy: -4.557
tors. eta vs tors. theta energy: -8.050
Dist. restrs. and SS energy: 8.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -103.241074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.241074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.861013 (E_RNA)
where:
Base-Base interactions energy: -59.152
where: short stacking energy: -14.270
Base-Backbone interact. energy: 0.405
local terms energy: -50.114276
where:
bonds (distance) C4'-P energy: -13.545
bonds (distance) P-C4' energy: -15.415
flat angles C4'-P-C4' energy: -12.088
flat angles P-C4'-P energy: -3.600
tors. eta vs tors. theta energy: -5.466
Dist. restrs. and SS energy: 5.620 (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: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -271.541020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.666438 (E_RNA)
where:
Base-Base interactions energy: -181.085
where: short stacking energy: -85.928
Base-Backbone interact. energy: -0.006
local terms energy: -90.575600
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -26.351
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: 4
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -252.992684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.992684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.188757 (E_RNA)
where:
Base-Base interactions energy: -167.623
where: short stacking energy: -82.050
Base-Backbone interact. energy: -0.002
local terms energy: -85.564001
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -18.275
flat angles C4'-P-C4' energy: -9.557
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -26.530
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: 8
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -199.876677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.876677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.892532 (E_RNA)
where:
Base-Base interactions energy: -130.735
where: short stacking energy: -51.128
Base-Backbone interact. energy: -0.759
local terms energy: -69.398967
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -14.613
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -9.865
tors. eta vs tors. theta energy: -12.721
Dist. restrs. and SS energy: 1.016 (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: 320
Temperature: 1.092857
Total energy: -208.235096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.730235 (E_RNA)
where:
Base-Base interactions energy: -137.523
where: short stacking energy: -54.595
Base-Backbone interact. energy: -0.198
local terms energy: -71.009082
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -13.989
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -13.334
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: 5, replica: 7
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -176.917842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.917842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.250936 (E_RNA)
where:
Base-Base interactions energy: -124.626
where: short stacking energy: -45.748
Base-Backbone interact. energy: -0.606
local terms energy: -52.018666
where:
bonds (distance) C4'-P energy: -7.956
bonds (distance) P-C4' energy: -11.808
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -8.117
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: 5
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -207.655197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.655197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.542173 (E_RNA)
where:
Base-Base interactions energy: -140.299
where: short stacking energy: -58.188
Base-Backbone interact. energy: -0.495
local terms energy: -67.748641
where:
bonds (distance) C4'-P energy: -14.050
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -14.740
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -13.194
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -125.751323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.751323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.075890 (E_RNA)
where:
Base-Base interactions energy: -68.898
where: short stacking energy: -31.558
Base-Backbone interact. energy: 0.017
local terms energy: -66.236494
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -16.353
flat angles P-C4'-P energy: -9.957
tors. eta vs tors. theta energy: -4.766
Dist. restrs. and SS energy: 9.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -106.991052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.991052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.579526 (E_RNA)
where:
Base-Base interactions energy: -66.204
where: short stacking energy: -16.445
Base-Backbone interact. energy: -0.532
local terms energy: -46.844106
where:
bonds (distance) C4'-P energy: -11.547
bonds (distance) P-C4' energy: -14.305
flat angles C4'-P-C4' energy: -12.431
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: -0.320
Dist. restrs. and SS energy: 6.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -272.005989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.005989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.532408 (E_RNA)
where:
Base-Base interactions energy: -181.433
where: short stacking energy: -86.363
Base-Backbone interact. energy: -0.004
local terms energy: -91.111950
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -16.818
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -26.087
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -239.212785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.303069 (E_RNA)
where:
Base-Base interactions energy: -158.636
where: short stacking energy: -73.664
Base-Backbone interact. energy: -0.095
local terms energy: -80.571620
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -14.607
flat angles P-C4'-P energy: -7.009
tors. eta vs tors. theta energy: -20.994
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: 8
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -203.633645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.633645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.447280 (E_RNA)
where:
Base-Base interactions energy: -134.993
where: short stacking energy: -54.363
Base-Backbone interact. energy: -0.226
local terms energy: -69.228259
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -16.951
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -11.536
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -210.317824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.317824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.470453 (E_RNA)
where:
Base-Base interactions energy: -143.317
where: short stacking energy: -56.648
Base-Backbone interact. energy: -0.482
local terms energy: -66.671549
where:
bonds (distance) C4'-P energy: -10.099
bonds (distance) P-C4' energy: -14.085
flat angles C4'-P-C4' energy: -13.926
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -15.982
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: 321
Temperature: 1.157143
Total energy: -182.477638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.412057 (E_RNA)
where:
Base-Base interactions energy: -127.133
where: short stacking energy: -50.683
Base-Backbone interact. energy: -0.370
local terms energy: -55.909358
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -9.949
flat angles C4'-P-C4' energy: -9.119
flat angles P-C4'-P energy: -8.776
tors. eta vs tors. theta energy: -10.561
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -193.922956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.922956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.428630 (E_RNA)
where:
Base-Base interactions energy: -136.970
where: short stacking energy: -53.450
Base-Backbone interact. energy: -0.268
local terms energy: -57.190481
where:
bonds (distance) C4'-P energy: -10.651
bonds (distance) P-C4' energy: -12.318
flat angles C4'-P-C4' energy: -7.155
flat angles P-C4'-P energy: -9.730
tors. eta vs tors. theta energy: -17.337
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: 7, replica: 6
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -117.211120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.211120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.162081 (E_RNA)
where:
Base-Base interactions energy: -69.072
where: short stacking energy: -21.162
Base-Backbone interact. energy: -0.185
local terms energy: -50.018982
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -4.691
tors. eta vs tors. theta energy: -3.102
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -110.173311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.173311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.380088 (E_RNA)
where:
Base-Base interactions energy: -73.727
where: short stacking energy: -20.566
Base-Backbone interact. energy: -0.126
local terms energy: -43.527215
where:
bonds (distance) C4'-P energy: -11.333
bonds (distance) P-C4' energy: -10.597
flat angles C4'-P-C4' energy: -9.260
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -0.306
Dist. restrs. and SS energy: 7.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -267.340557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.340557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.962237 (E_RNA)
where:
Base-Base interactions energy: -173.908
where: short stacking energy: -83.767
Base-Backbone interact. energy: -0.000
local terms energy: -94.054073
where:
bonds (distance) C4'-P energy: -16.934
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -17.433
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -27.568
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -247.005168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.234042 (E_RNA)
where:
Base-Base interactions energy: -162.231
where: short stacking energy: -74.488
Base-Backbone interact. energy: -0.117
local terms energy: -84.886318
where:
bonds (distance) C4'-P energy: -15.514
bonds (distance) P-C4' energy: -15.051
flat angles C4'-P-C4' energy: -17.851
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -24.659
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: 2
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -195.282757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.568532 (E_RNA)
where:
Base-Base interactions energy: -128.082
where: short stacking energy: -48.022
Base-Backbone interact. energy: -0.580
local terms energy: -66.906345
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -12.113
flat angles P-C4'-P energy: -8.681
tors. eta vs tors. theta energy: -11.324
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -206.181941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.181941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.409385 (E_RNA)
where:
Base-Base interactions energy: -137.245
where: short stacking energy: -52.766
Base-Backbone interact. energy: -0.545
local terms energy: -68.618919
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -12.876
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -13.016
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: 5
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -200.592578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.592578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.324362 (E_RNA)
where:
Base-Base interactions energy: -131.959
where: short stacking energy: -58.719
Base-Backbone interact. energy: -0.159
local terms energy: -70.519127
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -13.596
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -11.622
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -198.996992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.259174 (E_RNA)
where:
Base-Base interactions energy: -133.597
where: short stacking energy: -51.716
Base-Backbone interact. energy: -0.250
local terms energy: -65.642269
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -15.533
flat angles C4'-P-C4' energy: -18.052
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: -13.103
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -107.796114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.796114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.720364 (E_RNA)
where:
Base-Base interactions energy: -62.907
where: short stacking energy: -16.776
Base-Backbone interact. energy: -0.811
local terms energy: -51.002181
where:
bonds (distance) C4'-P energy: -14.195
bonds (distance) P-C4' energy: -18.941
flat angles C4'-P-C4' energy: -6.383
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -1.688
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -109.116987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.116987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.355535 (E_RNA)
where:
Base-Base interactions energy: -57.379
where: short stacking energy: -18.603
Base-Backbone interact. energy: -0.112
local terms energy: -62.056852
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -18.706
flat angles C4'-P-C4' energy: -14.723
flat angles P-C4'-P energy: -3.921
tors. eta vs tors. theta energy: -9.577
Dist. restrs. and SS energy: 9.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -282.565176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.565176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.575088 (E_RNA)
where:
Base-Base interactions energy: -186.786
where: short stacking energy: -90.608
Base-Backbone interact. energy: -0.000
local terms energy: -96.021950
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -27.470
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -243.183396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.183396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.310674 (E_RNA)
where:
Base-Base interactions energy: -161.601
where: short stacking energy: -73.744
Base-Backbone interact. energy: -0.074
local terms energy: -81.635960
where:
bonds (distance) C4'-P energy: -14.077
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -17.833
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -22.829
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: 323
Temperature: 1.028571
Total energy: -200.127298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.127298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.685491 (E_RNA)
where:
Base-Base interactions energy: -126.733
where: short stacking energy: -42.621
Base-Backbone interact. energy: -0.800
local terms energy: -73.152882
where:
bonds (distance) C4'-P energy: -19.448
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -10.844
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -11.994
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: 4, replica: 5
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -198.185824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.185824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.441596 (E_RNA)
where:
Base-Base interactions energy: -135.828
where: short stacking energy: -51.475
Base-Backbone interact. energy: -0.181
local terms energy: -62.432976
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -10.082
flat angles P-C4'-P energy: -8.302
tors. eta vs tors. theta energy: -14.187
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -200.534850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.534850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.647997 (E_RNA)
where:
Base-Base interactions energy: -138.796
where: short stacking energy: -52.419
Base-Backbone interact. energy: 0.318
local terms energy: -62.170259
where:
bonds (distance) C4'-P energy: -10.402
bonds (distance) P-C4' energy: -14.925
flat angles C4'-P-C4' energy: -11.126
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -14.688
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: 7
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -196.968874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.968874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.807111 (E_RNA)
where:
Base-Base interactions energy: -128.774
where: short stacking energy: -53.144
Base-Backbone interact. energy: -0.175
local terms energy: -69.540123
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -6.421
tors. eta vs tors. theta energy: -11.886
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -98.029754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.870950 (E_RNA)
where:
Base-Base interactions energy: -50.460
where: short stacking energy: -17.775
Base-Backbone interact. energy: -0.631
local terms energy: -58.780442
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -9.832
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -2.134
Dist. restrs. and SS energy: 11.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -102.686164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.606134 (E_RNA)
where:
Base-Base interactions energy: -68.403
where: short stacking energy: -26.345
Base-Backbone interact. energy: 0.348
local terms energy: -49.017596
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -9.891
flat angles C4'-P-C4' energy: -11.672
flat angles P-C4'-P energy: -8.833
tors. eta vs tors. theta energy: -6.368
Dist. restrs. and SS energy: 13.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -271.682959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.682959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.799450 (E_RNA)
where:
Base-Base interactions energy: -184.691
where: short stacking energy: -89.053
Base-Backbone interact. energy: -0.000
local terms energy: -87.108181
where:
bonds (distance) C4'-P energy: -12.725
bonds (distance) P-C4' energy: -14.884
flat angles C4'-P-C4' energy: -19.803
flat angles P-C4'-P energy: -13.708
tors. eta vs tors. theta energy: -25.988
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: 324
Temperature: 0.964286
Total energy: -245.406228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.406228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.701490 (E_RNA)
where:
Base-Base interactions energy: -166.355
where: short stacking energy: -78.697
Base-Backbone interact. energy: 0.136
local terms energy: -79.482849
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -18.100
flat angles P-C4'-P energy: -11.063
tors. eta vs tors. theta energy: -20.821
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: 5
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -213.271911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.363272 (E_RNA)
where:
Base-Base interactions energy: -143.069
where: short stacking energy: -59.164
Base-Backbone interact. energy: -0.099
local terms energy: -70.318805
where:
bonds (distance) C4'-P energy: -14.614
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -12.158
tors. eta vs tors. theta energy: -13.461
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -195.626455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.872905 (E_RNA)
where:
Base-Base interactions energy: -126.517
where: short stacking energy: -47.749
Base-Backbone interact. energy: -0.451
local terms energy: -68.904521
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -17.295
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -11.422
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -199.370796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.370796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.670226 (E_RNA)
where:
Base-Base interactions energy: -138.184
where: short stacking energy: -59.484
Base-Backbone interact. energy: -0.939
local terms energy: -60.546751
where:
bonds (distance) C4'-P energy: -11.466
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -4.722
tors. eta vs tors. theta energy: -11.351
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -181.170787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.753728 (E_RNA)
where:
Base-Base interactions energy: -122.691
where: short stacking energy: -47.830
Base-Backbone interact. energy: -0.448
local terms energy: -58.932112
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -6.997
flat angles C4'-P-C4' energy: -14.142
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -13.146
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -143.335552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.335552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.524197 (E_RNA)
where:
Base-Base interactions energy: -94.745
where: short stacking energy: -40.292
Base-Backbone interact. energy: 1.008
local terms energy: -60.786708
where:
bonds (distance) C4'-P energy: -5.549
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -15.711
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 11.189 (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: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -86.631214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.735845 (E_RNA)
where:
Base-Base interactions energy: -57.499
where: short stacking energy: -24.633
Base-Backbone interact. energy: -0.109
local terms energy: -36.127827
where:
bonds (distance) C4'-P energy: -10.028
bonds (distance) P-C4' energy: -13.404
flat angles C4'-P-C4' energy: -7.551
flat angles P-C4'-P energy: -6.709
tors. eta vs tors. theta energy: 1.564
Dist. restrs. and SS energy: 7.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -281.134471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.134471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.155858 (E_RNA)
where:
Base-Base interactions energy: -189.982
where: short stacking energy: -89.278
Base-Backbone interact. energy: -0.000
local terms energy: -91.173304
where:
bonds (distance) C4'-P energy: -11.034
bonds (distance) P-C4' energy: -16.355
flat angles C4'-P-C4' energy: -19.476
flat angles P-C4'-P energy: -15.080
tors. eta vs tors. theta energy: -29.228
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -218.421935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.421935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.529055 (E_RNA)
where:
Base-Base interactions energy: -144.451
where: short stacking energy: -62.284
Base-Backbone interact. energy: -0.089
local terms energy: -76.236752
where:
bonds (distance) C4'-P energy: -18.135
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -18.419
flat angles P-C4'-P energy: -11.113
tors. eta vs tors. theta energy: -14.056
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -231.421142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.421142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.524671 (E_RNA)
where:
Base-Base interactions energy: -145.485
where: short stacking energy: -63.088
Base-Backbone interact. energy: -0.092
local terms energy: -85.947706
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -20.940
flat angles C4'-P-C4' energy: -14.680
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -19.424
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: 8
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -202.633854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.633854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.705293 (E_RNA)
where:
Base-Base interactions energy: -134.954
where: short stacking energy: -50.169
Base-Backbone interact. energy: -0.887
local terms energy: -66.863564
where:
bonds (distance) C4'-P energy: -17.552
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -9.614
flat angles P-C4'-P energy: -8.346
tors. eta vs tors. theta energy: -12.621
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -194.816955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.816955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.950984 (E_RNA)
where:
Base-Base interactions energy: -133.931
where: short stacking energy: -50.627
Base-Backbone interact. energy: 0.324
local terms energy: -61.343860
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -15.277
flat angles C4'-P-C4' energy: -16.091
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -7.097
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -188.827571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.827571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.729150 (E_RNA)
where:
Base-Base interactions energy: -115.973
where: short stacking energy: -45.606
Base-Backbone interact. energy: -0.313
local terms energy: -74.241900
where:
bonds (distance) C4'-P energy: -13.217
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -9.039
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -137.264904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.835208 (E_RNA)
where:
Base-Base interactions energy: -87.873
where: short stacking energy: -47.936
Base-Backbone interact. energy: -0.202
local terms energy: -61.760370
where:
bonds (distance) C4'-P energy: -14.162
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -10.259
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -11.841
Dist. restrs. and SS energy: 12.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -83.020613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.020613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.164411 (E_RNA)
where:
Base-Base interactions energy: -49.364
where: short stacking energy: -18.953
Base-Backbone interact. energy: 2.637
local terms energy: -43.436684
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -8.658
flat angles P-C4'-P energy: -7.785
tors. eta vs tors. theta energy: -2.819
Dist. restrs. and SS energy: 7.144 (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: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -274.077051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.077051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.580553 (E_RNA)
where:
Base-Base interactions energy: -182.614
where: short stacking energy: -80.990
Base-Backbone interact. energy: -0.000
local terms energy: -91.966207
where:
bonds (distance) C4'-P energy: -18.082
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -14.894
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -26.318
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. 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: -207.848467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.848467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.880838 (E_RNA)
where:
Base-Base interactions energy: -138.154
where: short stacking energy: -53.656
Base-Backbone interact. energy: -0.532
local terms energy: -69.194605
where:
bonds (distance) C4'-P energy: -14.315
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -14.117
flat angles P-C4'-P energy: -10.071
tors. eta vs tors. theta energy: -12.909
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: 326
Temperature: 1.028571
Total energy: -223.451949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.451949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.739734 (E_RNA)
where:
Base-Base interactions energy: -144.281
where: short stacking energy: -61.354
Base-Backbone interact. energy: -0.015
local terms energy: -79.489933
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -15.026
tors. eta vs tors. theta energy: -19.496
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -193.797109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.797109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.341283 (E_RNA)
where:
Base-Base interactions energy: -132.014
where: short stacking energy: -54.629
Base-Backbone interact. energy: 0.768
local terms energy: -63.095624
where:
bonds (distance) C4'-P energy: -11.545
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -17.818
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -12.698
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -191.436781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.436781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.081204 (E_RNA)
where:
Base-Base interactions energy: -128.635
where: short stacking energy: -50.360
Base-Backbone interact. energy: -0.374
local terms energy: -63.725008
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -16.541
flat angles C4'-P-C4' energy: -13.158
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -9.843
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -193.199881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.199881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.397044 (E_RNA)
where:
Base-Base interactions energy: -135.480
where: short stacking energy: -51.013
Base-Backbone interact. energy: -1.014
local terms energy: -56.902674
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -11.375
flat angles C4'-P-C4' energy: -13.760
flat angles P-C4'-P energy: -7.806
tors. eta vs tors. theta energy: -10.410
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -119.447395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.447395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.450533 (E_RNA)
where:
Base-Base interactions energy: -67.730
where: short stacking energy: -29.342
Base-Backbone interact. energy: -0.322
local terms energy: -60.399009
where:
bonds (distance) C4'-P energy: -19.167
bonds (distance) P-C4' energy: -16.206
flat angles C4'-P-C4' energy: -13.827
flat angles P-C4'-P energy: -4.823
tors. eta vs tors. theta energy: -6.376
Dist. restrs. and SS energy: 9.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -86.523852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.523852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.849959 (E_RNA)
where:
Base-Base interactions energy: -51.628
where: short stacking energy: -18.540
Base-Backbone interact. energy: -0.429
local terms energy: -43.793206
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -13.093
flat angles C4'-P-C4' energy: -11.043
flat angles P-C4'-P energy: -1.830
tors. eta vs tors. theta energy: -3.011
Dist. restrs. and SS energy: 9.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -276.299439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.299439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.302220 (E_RNA)
where:
Base-Base interactions energy: -184.868
where: short stacking energy: -89.096
Base-Backbone interact. energy: -0.000
local terms energy: -91.433791
where:
bonds (distance) C4'-P energy: -15.181
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -25.270
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: 327
Temperature: 0.964286
Total energy: -224.009503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.009503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.121866 (E_RNA)
where:
Base-Base interactions energy: -146.444
where: short stacking energy: -62.857
Base-Backbone interact. energy: -0.004
local terms energy: -77.745264
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -16.742
flat angles C4'-P-C4' energy: -15.172
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -19.791
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -190.494242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.494242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.883527 (E_RNA)
where:
Base-Base interactions energy: -129.684
where: short stacking energy: -49.243
Base-Backbone interact. energy: -0.382
local terms energy: -60.816795
where:
bonds (distance) C4'-P energy: -14.586
bonds (distance) P-C4' energy: -13.325
flat angles C4'-P-C4' energy: -13.971
flat angles P-C4'-P energy: -6.935
tors. eta vs tors. theta energy: -12.000
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: 4, replica: 7
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -200.936328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.936328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.111967 (E_RNA)
where:
Base-Base interactions energy: -142.707
where: short stacking energy: -56.812
Base-Backbone interact. energy: -0.023
local terms energy: -58.527626
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -11.129
flat angles P-C4'-P energy: -5.952
tors. eta vs tors. theta energy: -11.475
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -192.396930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.396930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.691784 (E_RNA)
where:
Base-Base interactions energy: -131.964
where: short stacking energy: -48.988
Base-Backbone interact. energy: -0.589
local terms energy: -60.458935
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -16.322
flat angles P-C4'-P energy: -8.440
tors. eta vs tors. theta energy: -14.007
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -184.660231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.248424 (E_RNA)
where:
Base-Base interactions energy: -122.858
where: short stacking energy: -47.412
Base-Backbone interact. energy: 0.643
local terms energy: -63.033161
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -9.346
tors. eta vs tors. theta energy: -7.116
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -134.245609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.245609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.564146 (E_RNA)
where:
Base-Base interactions energy: -96.392
where: short stacking energy: -44.571
Base-Backbone interact. energy: -0.229
local terms energy: -43.943514
where:
bonds (distance) C4'-P energy: -8.812
bonds (distance) P-C4' energy: -10.888
flat angles C4'-P-C4' energy: -13.916
flat angles P-C4'-P energy: -3.316
tors. eta vs tors. theta energy: -7.011
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -85.692199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.329124 (E_RNA)
where:
Base-Base interactions energy: -50.014
where: short stacking energy: -20.911
Base-Backbone interact. energy: -0.674
local terms energy: -54.640747
where:
bonds (distance) C4'-P energy: -12.490
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -12.038
flat angles P-C4'-P energy: -9.058
tors. eta vs tors. theta energy: -1.362
Dist. restrs. and SS energy: 19.637 (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: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -274.645515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.645515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.697944 (E_RNA)
where:
Base-Base interactions energy: -180.225
where: short stacking energy: -84.255
Base-Backbone interact. energy: -0.001
local terms energy: -94.472077
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -17.337
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -27.749
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -224.104933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.104933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.292966 (E_RNA)
where:
Base-Base interactions energy: -147.756
where: short stacking energy: -64.508
Base-Backbone interact. energy: -0.001
local terms energy: -77.890700
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -15.670
flat angles C4'-P-C4' energy: -16.029
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -20.098
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -206.550711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.550711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.677939 (E_RNA)
where:
Base-Base interactions energy: -140.039
where: short stacking energy: -57.061
Base-Backbone interact. energy: -0.297
local terms energy: -66.341864
where:
bonds (distance) C4'-P energy: -11.088
bonds (distance) P-C4' energy: -12.000
flat angles C4'-P-C4' energy: -14.504
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -13.012
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -191.120410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.120410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.621446 (E_RNA)
where:
Base-Base interactions energy: -127.387
where: short stacking energy: -45.779
Base-Backbone interact. energy: -0.241
local terms energy: -64.994507
where:
bonds (distance) C4'-P energy: -10.786
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -17.790
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -8.833
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -173.917334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.917334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.503971 (E_RNA)
where:
Base-Base interactions energy: -123.311
where: short stacking energy: -46.665
Base-Backbone interact. energy: -0.457
local terms energy: -50.735491
where:
bonds (distance) C4'-P energy: -7.425
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -5.496
tors. eta vs tors. theta energy: -4.860
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: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -177.871127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.871127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.973947 (E_RNA)
where:
Base-Base interactions energy: -124.587
where: short stacking energy: -42.145
Base-Backbone interact. energy: 0.537
local terms energy: -53.924604
where:
bonds (distance) C4'-P energy: -9.433
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -11.421
flat angles P-C4'-P energy: -8.546
tors. eta vs tors. theta energy: -7.336
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -131.939787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.939787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.023765 (E_RNA)
where:
Base-Base interactions energy: -77.223
where: short stacking energy: -28.495
Base-Backbone interact. energy: -0.337
local terms energy: -57.463793
where:
bonds (distance) C4'-P energy: -17.534
bonds (distance) P-C4' energy: -14.095
flat angles C4'-P-C4' energy: -19.492
flat angles P-C4'-P energy: -0.761
tors. eta vs tors. theta energy: -5.580
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -67.980378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.980378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.084646 (E_RNA)
where:
Base-Base interactions energy: -35.556
where: short stacking energy: -22.726
Base-Backbone interact. energy: -0.266
local terms energy: -47.262097
where:
bonds (distance) C4'-P energy: -13.117
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -9.942
flat angles P-C4'-P energy: -3.834
tors. eta vs tors. theta energy: -4.622
Dist. restrs. and SS energy: 15.104 (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: 329
Temperature: 0.900000
Total energy: -275.589579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.589579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.608713 (E_RNA)
where:
Base-Base interactions energy: -179.504
where: short stacking energy: -82.121
Base-Backbone interact. energy: -0.001
local terms energy: -96.103428
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -20.208
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -221.169673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.169673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.637485 (E_RNA)
where:
Base-Base interactions energy: -149.092
where: short stacking energy: -62.166
Base-Backbone interact. energy: -0.265
local terms energy: -72.279760
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -14.719
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -13.372
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -224.133061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.133061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.456245 (E_RNA)
where:
Base-Base interactions energy: -147.784
where: short stacking energy: -67.790
Base-Backbone interact. energy: -0.149
local terms energy: -76.523636
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -18.466
flat angles C4'-P-C4' energy: -11.367
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: -18.229
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -182.555108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.555108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.625934 (E_RNA)
where:
Base-Base interactions energy: -117.796
where: short stacking energy: -52.485
Base-Backbone interact. energy: -0.115
local terms energy: -66.069813
where:
bonds (distance) C4'-P energy: -17.709
bonds (distance) P-C4' energy: -15.362
flat angles C4'-P-C4' energy: -11.686
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -11.673
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -188.065988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.065988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.873943 (E_RNA)
where:
Base-Base interactions energy: -118.525
where: short stacking energy: -44.929
Base-Backbone interact. energy: -0.417
local terms energy: -69.932388
where:
bonds (distance) C4'-P energy: -14.820
bonds (distance) P-C4' energy: -17.675
flat angles C4'-P-C4' energy: -16.319
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -8.106
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -176.952092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.952092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.143460 (E_RNA)
where:
Base-Base interactions energy: -119.028
where: short stacking energy: -40.309
Base-Backbone interact. energy: 0.984
local terms energy: -59.098925
where:
bonds (distance) C4'-P energy: -14.737
bonds (distance) P-C4' energy: -11.115
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -6.380
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -110.973847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.973847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.041770 (E_RNA)
where:
Base-Base interactions energy: -72.443
where: short stacking energy: -27.339
Base-Backbone interact. energy: -0.775
local terms energy: -41.824194
where:
bonds (distance) C4'-P energy: -10.224
bonds (distance) P-C4' energy: -14.666
flat angles C4'-P-C4' energy: -12.314
flat angles P-C4'-P energy: -1.310
tors. eta vs tors. theta energy: -3.310
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -77.105429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.110260 (E_RNA)
where:
Base-Base interactions energy: -32.777
where: short stacking energy: -9.050
Base-Backbone interact. energy: 0.486
local terms energy: -54.818656
where:
bonds (distance) C4'-P energy: -15.883
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -4.421
tors. eta vs tors. theta energy: 0.304
Dist. restrs. and SS energy: 10.005 (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: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -276.235940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.235940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.338695 (E_RNA)
where:
Base-Base interactions energy: -179.636
where: short stacking energy: -84.620
Base-Backbone interact. energy: -0.000
local terms energy: -96.702663
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -19.926
flat angles P-C4'-P energy: -13.896
tors. eta vs tors. theta energy: -27.917
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -214.993809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.993809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.043722 (E_RNA)
where:
Base-Base interactions energy: -143.275
where: short stacking energy: -56.147
Base-Backbone interact. energy: -0.393
local terms energy: -71.376369
where:
bonds (distance) C4'-P energy: -9.672
bonds (distance) P-C4' energy: -17.721
flat angles C4'-P-C4' energy: -12.605
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -224.286605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.286605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.670516 (E_RNA)
where:
Base-Base interactions energy: -142.171
where: short stacking energy: -59.176
Base-Backbone interact. energy: -0.014
local terms energy: -82.686889
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -17.736
flat angles P-C4'-P energy: -12.738
tors. eta vs tors. theta energy: -16.870
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -195.697566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.697566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.145122 (E_RNA)
where:
Base-Base interactions energy: -127.719
where: short stacking energy: -47.894
Base-Backbone interact. energy: -0.336
local terms energy: -73.061056
where:
bonds (distance) C4'-P energy: -19.261
bonds (distance) P-C4' energy: -17.624
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -8.725
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.970 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -189.250032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.250032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.525277 (E_RNA)
where:
Base-Base interactions energy: -130.562
where: short stacking energy: -43.497
Base-Backbone interact. energy: -0.439
local terms energy: -58.632782
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -8.325
flat angles P-C4'-P energy: -10.934
tors. eta vs tors. theta energy: -7.205
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -174.897076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.897076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.943540 (E_RNA)
where:
Base-Base interactions energy: -108.112
where: short stacking energy: -42.296
Base-Backbone interact. energy: -0.962
local terms energy: -70.392245
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -13.833
flat angles P-C4'-P energy: -10.228
tors. eta vs tors. theta energy: -9.030
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -120.254075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.254075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.792421 (E_RNA)
where:
Base-Base interactions energy: -73.772
where: short stacking energy: -25.842
Base-Backbone interact. energy: -0.251
local terms energy: -49.769464
where:
bonds (distance) C4'-P energy: -10.228
bonds (distance) P-C4' energy: -17.220
flat angles C4'-P-C4' energy: -5.364
flat angles P-C4'-P energy: -7.600
tors. eta vs tors. theta energy: -9.358
Dist. restrs. and SS energy: 3.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -77.621062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.621062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.796373 (E_RNA)
where:
Base-Base interactions energy: -44.343
where: short stacking energy: -15.829
Base-Backbone interact. energy: -0.582
local terms energy: -44.870799
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -13.087
flat angles C4'-P-C4' energy: -11.376
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -0.161
Dist. restrs. and SS energy: 12.175 (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: 331
Temperature: 0.900000
Total energy: -278.898529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.898529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.222636 (E_RNA)
where:
Base-Base interactions energy: -178.739
where: short stacking energy: -89.177
Base-Backbone interact. energy: -0.000
local terms energy: -100.483921
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -21.957
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -27.878
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: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -221.942505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.942505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.172526 (E_RNA)
where:
Base-Base interactions energy: -143.788
where: short stacking energy: -58.754
Base-Backbone interact. energy: -0.486
local terms energy: -77.898721
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -17.787
flat angles P-C4'-P energy: -11.199
tors. eta vs tors. theta energy: -14.256
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: 4
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -218.300271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.300271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.766394 (E_RNA)
where:
Base-Base interactions energy: -144.690
where: short stacking energy: -61.103
Base-Backbone interact. energy: -0.018
local terms energy: -74.057956
where:
bonds (distance) C4'-P energy: -9.760
bonds (distance) P-C4' energy: -17.595
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -13.607
tors. eta vs tors. theta energy: -15.218
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -212.873363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.053376 (E_RNA)
where:
Base-Base interactions energy: -139.620
where: short stacking energy: -56.693
Base-Backbone interact. energy: 0.511
local terms energy: -73.944405
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -15.705
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -12.944
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: 2
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -195.260166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.260166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.672237 (E_RNA)
where:
Base-Base interactions energy: -137.588
where: short stacking energy: -56.457
Base-Backbone interact. energy: -0.288
local terms energy: -57.796599
where:
bonds (distance) C4'-P energy: -10.755
bonds (distance) P-C4' energy: -15.161
flat angles C4'-P-C4' energy: -17.743
flat angles P-C4'-P energy: -7.535
tors. eta vs tors. theta energy: -6.603
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: 8
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -200.382630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.382630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.434344 (E_RNA)
where:
Base-Base interactions energy: -123.454
where: short stacking energy: -50.580
Base-Backbone interact. energy: 1.272
local terms energy: -79.253332
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -13.405
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: 331
Temperature: 1.285714
Total energy: -141.268071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.026561 (E_RNA)
where:
Base-Base interactions energy: -97.742
where: short stacking energy: -39.203
Base-Backbone interact. energy: 1.857
local terms energy: -49.142069
where:
bonds (distance) C4'-P energy: -14.193
bonds (distance) P-C4' energy: -11.663
flat angles C4'-P-C4' energy: -10.468
flat angles P-C4'-P energy: -9.447
tors. eta vs tors. theta energy: -3.370
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -91.916691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.761961 (E_RNA)
where:
Base-Base interactions energy: -48.854
where: short stacking energy: -18.168
Base-Backbone interact. energy: -0.413
local terms energy: -57.017952
where:
bonds (distance) C4'-P energy: -13.826
bonds (distance) P-C4' energy: -16.964
flat angles C4'-P-C4' energy: -10.771
flat angles P-C4'-P energy: -12.728
tors. eta vs tors. theta energy: -2.730
Dist. restrs. and SS energy: 9.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.523 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -280.516041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.516041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.588578 (E_RNA)
where:
Base-Base interactions energy: -185.728
where: short stacking energy: -84.091
Base-Backbone interact. energy: -0.000
local terms energy: -94.860097
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -17.185
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -27.493
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: 332
Temperature: 0.964286
Total energy: -217.947090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.947090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.250430 (E_RNA)
where:
Base-Base interactions energy: -142.703
where: short stacking energy: -56.966
Base-Backbone interact. energy: -0.379
local terms energy: -75.168893
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -16.076
flat angles C4'-P-C4' energy: -16.527
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -13.225
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -219.127895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.127895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.537070 (E_RNA)
where:
Base-Base interactions energy: -142.198
where: short stacking energy: -65.502
Base-Backbone interact. energy: -0.579
local terms energy: -76.865165
where:
bonds (distance) C4'-P energy: -16.298
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -16.948
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -222.625952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.625952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.146626 (E_RNA)
where:
Base-Base interactions energy: -142.551
where: short stacking energy: -58.066
Base-Backbone interact. energy: -0.108
local terms energy: -80.487094
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -14.327
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -16.755
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: 5, replica: 8
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -189.800872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.800872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.624021 (E_RNA)
where:
Base-Base interactions energy: -124.160
where: short stacking energy: -38.272
Base-Backbone interact. energy: -1.086
local terms energy: -65.378246
where:
bonds (distance) C4'-P energy: -12.712
bonds (distance) P-C4' energy: -16.142
flat angles C4'-P-C4' energy: -15.456
flat angles P-C4'-P energy: -7.333
tors. eta vs tors. theta energy: -13.735
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -169.141142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.141142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.163602 (E_RNA)
where:
Base-Base interactions energy: -119.223
where: short stacking energy: -39.244
Base-Backbone interact. energy: -0.546
local terms energy: -51.394517
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -11.444
flat angles P-C4'-P energy: -4.377
tors. eta vs tors. theta energy: -5.999
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -131.783644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.783644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.955423 (E_RNA)
where:
Base-Base interactions energy: -83.309
where: short stacking energy: -25.071
Base-Backbone interact. energy: -0.255
local terms energy: -52.504562
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -16.762
flat angles C4'-P-C4' energy: -12.737
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: 0.371
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -90.761423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.761423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.002093 (E_RNA)
where:
Base-Base interactions energy: -53.767
where: short stacking energy: -28.919
Base-Backbone interact. energy: -0.212
local terms energy: -50.843499
where:
bonds (distance) C4'-P energy: -10.281
bonds (distance) P-C4' energy: -12.143
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -5.359
Dist. restrs. and SS energy: 9.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.821 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -286.856337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.856337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.908454 (E_RNA)
where:
Base-Base interactions energy: -187.096
where: short stacking energy: -89.617
Base-Backbone interact. energy: -0.000
local terms energy: -99.812578
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -28.939
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -223.601910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.682067 (E_RNA)
where:
Base-Base interactions energy: -150.151
where: short stacking energy: -66.367
Base-Backbone interact. energy: -0.047
local terms energy: -74.363441
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -15.873
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -15.859
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -209.329097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.329097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.452561 (E_RNA)
where:
Base-Base interactions energy: -138.063
where: short stacking energy: -57.724
Base-Backbone interact. energy: 0.426
local terms energy: -71.816154
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -14.577
flat angles C4'-P-C4' energy: -14.029
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -13.765
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -221.247557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.247557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.463517 (E_RNA)
where:
Base-Base interactions energy: -142.460
where: short stacking energy: -65.782
Base-Backbone interact. energy: 0.963
local terms energy: -79.966703
where:
bonds (distance) C4'-P energy: -14.229
bonds (distance) P-C4' energy: -16.483
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -19.081
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -182.809218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.809218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.246400 (E_RNA)
where:
Base-Base interactions energy: -118.142
where: short stacking energy: -51.793
Base-Backbone interact. energy: -1.208
local terms energy: -66.040610
where:
bonds (distance) C4'-P energy: -19.039
bonds (distance) P-C4' energy: -11.616
flat angles C4'-P-C4' energy: -10.726
flat angles P-C4'-P energy: -10.471
tors. eta vs tors. theta energy: -14.190
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -127.954670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.954670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.226331 (E_RNA)
where:
Base-Base interactions energy: -87.892
where: short stacking energy: -22.551
Base-Backbone interact. energy: -0.137
local terms energy: -44.197348
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -15.670
flat angles C4'-P-C4' energy: -5.389
flat angles P-C4'-P energy: -5.703
tors. eta vs tors. theta energy: -1.171
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -133.742210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.742210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.026607 (E_RNA)
where:
Base-Base interactions energy: -93.054
where: short stacking energy: -29.726
Base-Backbone interact. energy: -0.045
local terms energy: -43.026240
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -6.528
flat angles P-C4'-P energy: -2.202
tors. eta vs tors. theta energy: -3.573
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -63.120932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -63.120932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.508219 (E_RNA)
where:
Base-Base interactions energy: -30.268
where: short stacking energy: -15.216
Base-Backbone interact. energy: -0.317
local terms energy: -43.986741
where:
bonds (distance) C4'-P energy: -13.025
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -10.192
flat angles P-C4'-P energy: -2.865
tors. eta vs tors. theta energy: -0.253
Dist. restrs. and SS energy: 11.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -278.397767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.530895 (E_RNA)
where:
Base-Base interactions energy: -182.662
where: short stacking energy: -86.927
Base-Backbone interact. energy: -0.000
local terms energy: -95.868691
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -19.484
flat angles P-C4'-P energy: -14.966
tors. eta vs tors. theta energy: -27.127
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -229.206749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.206749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.592404 (E_RNA)
where:
Base-Base interactions energy: -156.067
where: short stacking energy: -71.672
Base-Backbone interact. energy: -0.341
local terms energy: -73.832886
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -17.891
flat angles C4'-P-C4' energy: -16.636
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -15.469
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -223.039481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.039481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.508205 (E_RNA)
where:
Base-Base interactions energy: -150.876
where: short stacking energy: -66.770
Base-Backbone interact. energy: -0.102
local terms energy: -72.530500
where:
bonds (distance) C4'-P energy: -12.920
bonds (distance) P-C4' energy: -13.912
flat angles C4'-P-C4' energy: -20.007
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: -17.100
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -202.259920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.259920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.795034 (E_RNA)
where:
Base-Base interactions energy: -136.210
where: short stacking energy: -58.892
Base-Backbone interact. energy: -0.360
local terms energy: -66.224409
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -16.910
flat angles C4'-P-C4' energy: -11.714
flat angles P-C4'-P energy: -10.213
tors. eta vs tors. theta energy: -11.491
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: 5, replica: 8
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -189.363369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.363369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.509202 (E_RNA)
where:
Base-Base interactions energy: -127.455
where: short stacking energy: -51.951
Base-Backbone interact. energy: -0.628
local terms energy: -62.352945
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -14.908
flat angles C4'-P-C4' energy: -9.048
flat angles P-C4'-P energy: -6.552
tors. eta vs tors. theta energy: -14.963
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -141.583816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.583816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.242811 (E_RNA)
where:
Base-Base interactions energy: -93.240
where: short stacking energy: -43.647
Base-Backbone interact. energy: -0.487
local terms energy: -56.657428
where:
bonds (distance) C4'-P energy: -13.164
bonds (distance) P-C4' energy: -14.186
flat angles C4'-P-C4' energy: -11.365
flat angles P-C4'-P energy: -10.308
tors. eta vs tors. theta energy: -7.635
Dist. restrs. and SS energy: 8.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -150.542269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.542269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.130497 (E_RNA)
where:
Base-Base interactions energy: -98.025
where: short stacking energy: -35.665
Base-Backbone interact. energy: -1.194
local terms energy: -55.219535
where:
bonds (distance) C4'-P energy: -10.348
bonds (distance) P-C4' energy: -14.491
flat angles C4'-P-C4' energy: -9.519
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: -6.841
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -93.167785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.167785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.804553 (E_RNA)
where:
Base-Base interactions energy: -54.371
where: short stacking energy: -30.523
Base-Backbone interact. energy: 1.839
local terms energy: -50.383911
where:
bonds (distance) C4'-P energy: -16.337
bonds (distance) P-C4' energy: -14.759
flat angles C4'-P-C4' energy: -12.217
flat angles P-C4'-P energy: -2.204
tors. eta vs tors. theta energy: -4.867
Dist. restrs. and SS energy: 9.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -276.003647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.003647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.522779 (E_RNA)
where:
Base-Base interactions energy: -177.247
where: short stacking energy: -89.232
Base-Backbone interact. energy: -0.000
local terms energy: -99.275419
where:
bonds (distance) C4'-P energy: -17.329
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -16.425
tors. eta vs tors. theta energy: -27.797
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: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -232.340343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.340343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.818832 (E_RNA)
where:
Base-Base interactions energy: -142.201
where: short stacking energy: -62.264
Base-Backbone interact. energy: -0.135
local terms energy: -90.482024
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -18.100
flat angles C4'-P-C4' energy: -21.045
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -18.601
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: 3, replica: 5
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -214.201159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.422091 (E_RNA)
where:
Base-Base interactions energy: -134.847
where: short stacking energy: -55.995
Base-Backbone interact. energy: -0.332
local terms energy: -80.020430
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -15.313
tors. eta vs tors. theta energy: -18.301
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -198.315003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.315003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.494356 (E_RNA)
where:
Base-Base interactions energy: -130.095
where: short stacking energy: -49.126
Base-Backbone interact. energy: -0.601
local terms energy: -67.799012
where:
bonds (distance) C4'-P energy: -13.677
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -9.576
tors. eta vs tors. theta energy: -12.249
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -179.829357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.829357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.312793 (E_RNA)
where:
Base-Base interactions energy: -115.177
where: short stacking energy: -40.081
Base-Backbone interact. energy: -0.673
local terms energy: -66.721701
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -14.211
flat angles P-C4'-P energy: -7.650
tors. eta vs tors. theta energy: -14.285
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -135.767560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.083057 (E_RNA)
where:
Base-Base interactions energy: -82.819
where: short stacking energy: -25.870
Base-Backbone interact. energy: 1.697
local terms energy: -63.961247
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -14.611
flat angles P-C4'-P energy: -9.926
tors. eta vs tors. theta energy: -6.603
Dist. restrs. and SS energy: 9.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -118.967098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.783336 (E_RNA)
where:
Base-Base interactions energy: -68.603
where: short stacking energy: -30.695
Base-Backbone interact. energy: -0.405
local terms energy: -59.050738
where:
bonds (distance) C4'-P energy: -11.140
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -7.611
tors. eta vs tors. theta energy: -8.952
Dist. restrs. and SS energy: 7.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -87.404473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.404473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.255315 (E_RNA)
where:
Base-Base interactions energy: -54.955
where: short stacking energy: -27.412
Base-Backbone interact. energy: -0.341
local terms energy: -42.958728
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -0.722
flat angles P-C4'-P energy: -9.324
tors. eta vs tors. theta energy: 0.324
Dist. restrs. and SS energy: 10.851 (S_DIST_RNA)
chem. 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: -277.029523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.113834 (E_RNA)
where:
Base-Base interactions energy: -190.607
where: short stacking energy: -85.290
Base-Backbone interact. energy: -0.001
local terms energy: -86.505624
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -13.538
flat angles P-C4'-P energy: -13.463
tors. eta vs tors. theta energy: -26.664
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: 4
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -225.519224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.723768 (E_RNA)
where:
Base-Base interactions energy: -153.670
where: short stacking energy: -64.781
Base-Backbone interact. energy: -0.002
local terms energy: -72.051342
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -17.437
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: -15.784
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -214.093099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.093099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.506128 (E_RNA)
where:
Base-Base interactions energy: -138.229
where: short stacking energy: -58.092
Base-Backbone interact. energy: 1.615
local terms energy: -78.040971
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -17.770
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -212.820593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.820593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.136334 (E_RNA)
where:
Base-Base interactions energy: -134.666
where: short stacking energy: -51.541
Base-Backbone interact. energy: -0.400
local terms energy: -78.070343
where:
bonds (distance) C4'-P energy: -15.019
bonds (distance) P-C4' energy: -16.102
flat angles C4'-P-C4' energy: -15.962
flat angles P-C4'-P energy: -14.435
tors. eta vs tors. theta energy: -16.553
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -190.063264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.063264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.278390 (E_RNA)
where:
Base-Base interactions energy: -121.584
where: short stacking energy: -44.281
Base-Backbone interact. energy: -0.039
local terms energy: -68.822738
where:
bonds (distance) C4'-P energy: -15.116
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -16.099
flat angles P-C4'-P energy: -9.636
tors. eta vs tors. theta energy: -9.521
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -117.004114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.004114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.435475 (E_RNA)
where:
Base-Base interactions energy: -66.861
where: short stacking energy: -31.663
Base-Backbone interact. energy: -0.601
local terms energy: -54.973692
where:
bonds (distance) C4'-P energy: -10.245
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -17.219
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: 0.036
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -124.831363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.831363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.567070 (E_RNA)
where:
Base-Base interactions energy: -82.155
where: short stacking energy: -35.945
Base-Backbone interact. energy: -0.463
local terms energy: -47.949479
where:
bonds (distance) C4'-P energy: -7.017
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -10.416
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -2.007
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -87.761499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.442993 (E_RNA)
where:
Base-Base interactions energy: -46.877
where: short stacking energy: -14.992
Base-Backbone interact. energy: -0.771
local terms energy: -47.794836
where:
bonds (distance) C4'-P energy: -18.289
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -4.709
tors. eta vs tors. theta energy: 2.902
Dist. restrs. and SS energy: 7.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -277.653133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.653133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.726936 (E_RNA)
where:
Base-Base interactions energy: -184.275
where: short stacking energy: -86.988
Base-Backbone interact. energy: -0.000
local terms energy: -93.657662
where:
bonds (distance) C4'-P energy: -15.893
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -18.275
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -27.065
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -218.582356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.233332 (E_RNA)
where:
Base-Base interactions energy: -143.476
where: short stacking energy: -61.801
Base-Backbone interact. energy: 0.672
local terms energy: -76.429788
where:
bonds (distance) C4'-P energy: -14.579
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -19.985
flat angles P-C4'-P energy: -8.211
tors. eta vs tors. theta energy: -16.867
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -221.907616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.907616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.995060 (E_RNA)
where:
Base-Base interactions energy: -145.044
where: short stacking energy: -57.299
Base-Backbone interact. energy: -0.001
local terms energy: -76.950858
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -13.386
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -17.906
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -198.848417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.848417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.076015 (E_RNA)
where:
Base-Base interactions energy: -133.791
where: short stacking energy: -54.280
Base-Backbone interact. energy: -0.021
local terms energy: -67.715418
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -16.984
flat angles C4'-P-C4' energy: -11.165
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -11.597
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -197.512886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.512886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.131584 (E_RNA)
where:
Base-Base interactions energy: -137.355
where: short stacking energy: -58.694
Base-Backbone interact. energy: -0.345
local terms energy: -60.431627
where:
bonds (distance) C4'-P energy: -7.157
bonds (distance) P-C4' energy: -13.035
flat angles C4'-P-C4' energy: -15.557
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -132.992650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.992650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.697826 (E_RNA)
where:
Base-Base interactions energy: -88.514
where: short stacking energy: -27.931
Base-Backbone interact. energy: -0.431
local terms energy: -52.752734
where:
bonds (distance) C4'-P energy: -13.864
bonds (distance) P-C4' energy: -18.730
flat angles C4'-P-C4' energy: -10.034
flat angles P-C4'-P energy: -5.246
tors. eta vs tors. theta energy: -4.878
Dist. restrs. and SS energy: 8.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -113.703194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.703194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.995484 (E_RNA)
where:
Base-Base interactions energy: -65.684
where: short stacking energy: -25.646
Base-Backbone interact. energy: 1.409
local terms energy: -62.599564
where:
bonds (distance) C4'-P energy: -17.812
bonds (distance) P-C4' energy: -10.771
flat angles C4'-P-C4' energy: -15.752
flat angles P-C4'-P energy: -8.689
tors. eta vs tors. theta energy: -9.574
Dist. restrs. and SS energy: 12.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -90.814680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.814680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.949469 (E_RNA)
where:
Base-Base interactions energy: -58.455
where: short stacking energy: -20.726
Base-Backbone interact. energy: -0.825
local terms energy: -44.957250
where:
bonds (distance) C4'-P energy: -9.839
bonds (distance) P-C4' energy: -11.686
flat angles C4'-P-C4' energy: -17.860
flat angles P-C4'-P energy: -1.877
tors. eta vs tors. theta energy: -3.695
Dist. restrs. and SS energy: 11.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -271.832085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.832085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.292618 (E_RNA)
where:
Base-Base interactions energy: -184.004
where: short stacking energy: -87.355
Base-Backbone interact. energy: -0.000
local terms energy: -88.287980
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -19.429
flat angles C4'-P-C4' energy: -19.353
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -28.099
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: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -215.126515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.126515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.968502 (E_RNA)
where:
Base-Base interactions energy: -138.052
where: short stacking energy: -52.388
Base-Backbone interact. energy: -0.699
local terms energy: -77.371609
where:
bonds (distance) C4'-P energy: -14.411
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -17.189
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -16.250
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -218.160619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.160619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.367666 (E_RNA)
where:
Base-Base interactions energy: -142.615
where: short stacking energy: -58.884
Base-Backbone interact. energy: 0.705
local terms energy: -76.457001
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -11.834
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -18.796
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: 338
Temperature: 1.092857
Total energy: -194.471039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.471039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.112043 (E_RNA)
where:
Base-Base interactions energy: -126.334
where: short stacking energy: -47.282
Base-Backbone interact. energy: -0.499
local terms energy: -71.880586
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -12.806
flat angles P-C4'-P energy: -8.343
tors. eta vs tors. theta energy: -15.326
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.602 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -186.813722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.544571 (E_RNA)
where:
Base-Base interactions energy: -119.618
where: short stacking energy: -49.744
Base-Backbone interact. energy: -0.893
local terms energy: -70.033103
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -16.878
flat angles C4'-P-C4' energy: -10.692
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -12.792
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -140.855388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.855388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.339776 (E_RNA)
where:
Base-Base interactions energy: -95.424
where: short stacking energy: -35.207
Base-Backbone interact. energy: -0.249
local terms energy: -55.666556
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -14.455
flat angles C4'-P-C4' energy: -7.014
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -7.852
Dist. restrs. and SS energy: 10.484 (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: 6
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -104.530345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.530345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.015740 (E_RNA)
where:
Base-Base interactions energy: -61.198
where: short stacking energy: -24.986
Base-Backbone interact. energy: -0.416
local terms energy: -51.402261
where:
bonds (distance) C4'-P energy: -13.321
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -12.100
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -1.736
Dist. restrs. and SS energy: 8.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -113.210186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.210186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.400904 (E_RNA)
where:
Base-Base interactions energy: -75.073
where: short stacking energy: -29.683
Base-Backbone interact. energy: 2.506
local terms energy: -52.357559
where:
bonds (distance) C4'-P energy: -9.537
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -10.768
tors. eta vs tors. theta energy: -1.258
Dist. restrs. and SS energy: 10.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -271.431864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.431864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.978767 (E_RNA)
where:
Base-Base interactions energy: -191.293
where: short stacking energy: -87.219
Base-Backbone interact. energy: -0.003
local terms energy: -80.682568
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -17.971
flat angles C4'-P-C4' energy: -12.089
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: -24.012
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -228.412895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.412895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.245911 (E_RNA)
where:
Base-Base interactions energy: -145.945
where: short stacking energy: -68.284
Base-Backbone interact. energy: -0.038
local terms energy: -83.262615
where:
bonds (distance) C4'-P energy: -15.701
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -15.448
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -18.031
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -209.238783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.238783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.620044 (E_RNA)
where:
Base-Base interactions energy: -135.111
where: short stacking energy: -55.991
Base-Backbone interact. energy: -0.162
local terms energy: -74.346751
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -6.755
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -191.723941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.723941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.356348 (E_RNA)
where:
Base-Base interactions energy: -127.387
where: short stacking energy: -48.009
Base-Backbone interact. energy: 0.132
local terms energy: -65.100394
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -14.724
flat angles C4'-P-C4' energy: -14.719
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -11.617
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: 5, replica: 7
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -168.201535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.201535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.111921 (E_RNA)
where:
Base-Base interactions energy: -117.547
where: short stacking energy: -47.972
Base-Backbone interact. energy: -0.328
local terms energy: -51.236475
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -14.984
flat angles C4'-P-C4' energy: -7.746
flat angles P-C4'-P energy: -8.508
tors. eta vs tors. theta energy: -4.810
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -142.593525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.593525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.940501 (E_RNA)
where:
Base-Base interactions energy: -96.323
where: short stacking energy: -32.514
Base-Backbone interact. energy: -0.452
local terms energy: -52.124657
where:
bonds (distance) C4'-P energy: -12.203
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -10.753
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -0.982
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -126.404270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.404270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.109400 (E_RNA)
where:
Base-Base interactions energy: -79.538
where: short stacking energy: -32.381
Base-Backbone interact. energy: -0.353
local terms energy: -50.219028
where:
bonds (distance) C4'-P energy: -13.818
bonds (distance) P-C4' energy: -15.925
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -6.418
tors. eta vs tors. theta energy: -0.763
Dist. restrs. and SS energy: 3.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -134.425687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.425687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.878067 (E_RNA)
where:
Base-Base interactions energy: -83.233
where: short stacking energy: -28.882
Base-Backbone interact. energy: -0.174
local terms energy: -57.167526
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -19.016
flat angles P-C4'-P energy: -1.680
tors. eta vs tors. theta energy: -2.699
Dist. restrs. and SS energy: 5.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -266.048890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.048890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.157887 (E_RNA)
where:
Base-Base interactions energy: -183.192
where: short stacking energy: -86.935
Base-Backbone interact. energy: -0.001
local terms energy: -82.964904
where:
bonds (distance) C4'-P energy: -12.291
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -15.056
flat angles P-C4'-P energy: -14.378
tors. eta vs tors. theta energy: -24.908
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -241.065108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.065108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.152632 (E_RNA)
where:
Base-Base interactions energy: -154.069
where: short stacking energy: -69.378
Base-Backbone interact. energy: -0.083
local terms energy: -87.000183
where:
bonds (distance) C4'-P energy: -18.496
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -12.906
tors. eta vs tors. theta energy: -22.566
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -200.760809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.218793 (E_RNA)
where:
Base-Base interactions energy: -126.606
where: short stacking energy: -43.378
Base-Backbone interact. energy: -0.452
local terms energy: -74.382588
where:
bonds (distance) C4'-P energy: -18.445
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -13.839
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -10.447
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -211.252428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.512991 (E_RNA)
where:
Base-Base interactions energy: -144.893
where: short stacking energy: -66.887
Base-Backbone interact. energy: -0.403
local terms energy: -66.217149
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -13.786
flat angles P-C4'-P energy: -7.298
tors. eta vs tors. theta energy: -15.562
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: 7
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -184.615641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.615641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.795974 (E_RNA)
where:
Base-Base interactions energy: -129.018
where: short stacking energy: -49.317
Base-Backbone interact. energy: -0.306
local terms energy: -55.472123
where:
bonds (distance) C4'-P energy: -11.482
bonds (distance) P-C4' energy: -16.846
flat angles C4'-P-C4' energy: -11.720
flat angles P-C4'-P energy: -8.661
tors. eta vs tors. theta energy: -6.764
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -181.893078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.893078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.364719 (E_RNA)
where:
Base-Base interactions energy: -118.061
where: short stacking energy: -44.991
Base-Backbone interact. energy: -0.344
local terms energy: -65.959558
where:
bonds (distance) C4'-P energy: -12.875
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -8.868
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -12.878
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -116.859602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.859602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.258751 (E_RNA)
where:
Base-Base interactions energy: -73.670
where: short stacking energy: -23.272
Base-Backbone interact. energy: -0.216
local terms energy: -50.897080
where:
bonds (distance) C4'-P energy: -12.572
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -4.936
tors. eta vs tors. theta energy: -3.098
Dist. restrs. and SS energy: 7.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -111.074675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.074675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.153244 (E_RNA)
where:
Base-Base interactions energy: -66.664
where: short stacking energy: -32.773
Base-Backbone interact. energy: -1.265
local terms energy: -51.224296
where:
bonds (distance) C4'-P energy: -8.978
bonds (distance) P-C4' energy: -16.328
flat angles C4'-P-C4' energy: -10.002
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -6.307
Dist. restrs. and SS energy: 8.079 (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: 341
Temperature: 0.900000
Total energy: -278.285482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.285482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.410454 (E_RNA)
where:
Base-Base interactions energy: -180.842
where: short stacking energy: -88.395
Base-Backbone interact. energy: -0.089
local terms energy: -97.478489
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -17.286
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -28.746
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: 4
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -234.122051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.122051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.122051 (E_RNA)
where:
Base-Base interactions energy: -149.423
where: short stacking energy: -61.508
Base-Backbone interact. energy: -0.050
local terms energy: -84.649240
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -16.788
flat angles C4'-P-C4' energy: -17.307
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -19.287
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -196.740940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.466593 (E_RNA)
where:
Base-Base interactions energy: -123.352
where: short stacking energy: -46.119
Base-Backbone interact. energy: -1.410
local terms energy: -73.901519
where:
bonds (distance) C4'-P energy: -13.071
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -19.126
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -13.100
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -192.450224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.450224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.691468 (E_RNA)
where:
Base-Base interactions energy: -133.070
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.568
local terms energy: -59.053153
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -14.159
flat angles C4'-P-C4' energy: -10.378
flat angles P-C4'-P energy: -6.206
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -215.429610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.429610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.796480 (E_RNA)
where:
Base-Base interactions energy: -138.979
where: short stacking energy: -61.962
Base-Backbone interact. energy: 0.082
local terms energy: -76.900197
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -13.385
flat angles P-C4'-P energy: -9.523
tors. eta vs tors. theta energy: -19.149
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -165.668439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.668439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.025270 (E_RNA)
where:
Base-Base interactions energy: -106.628
where: short stacking energy: -40.936
Base-Backbone interact. energy: -0.171
local terms energy: -61.225653
where:
bonds (distance) C4'-P energy: -13.108
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -14.730
flat angles P-C4'-P energy: -4.144
tors. eta vs tors. theta energy: -10.109
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: 7, replica: 3
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -100.144978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.144978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.966540 (E_RNA)
where:
Base-Base interactions energy: -60.646
where: short stacking energy: -22.750
Base-Backbone interact. energy: -0.031
local terms energy: -47.501157
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -9.093
flat angles C4'-P-C4' energy: -12.166
flat angles P-C4'-P energy: -8.967
tors. eta vs tors. theta energy: -4.746
Dist. restrs. and SS energy: 7.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -109.707051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.079691 (E_RNA)
where:
Base-Base interactions energy: -71.521
where: short stacking energy: -27.047
Base-Backbone interact. energy: -0.631
local terms energy: -47.841220
where:
bonds (distance) C4'-P energy: -11.073
bonds (distance) P-C4' energy: -18.695
flat angles C4'-P-C4' energy: -8.149
flat angles P-C4'-P energy: -5.090
tors. eta vs tors. theta energy: -4.834
Dist. restrs. and SS energy: 9.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -271.599128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.599128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.657416 (E_RNA)
where:
Base-Base interactions energy: -179.219
where: short stacking energy: -85.420
Base-Backbone interact. energy: -0.044
local terms energy: -92.395201
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -12.481
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -29.054
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: 342
Temperature: 0.964286
Total energy: -222.917579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.917579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.094849 (E_RNA)
where:
Base-Base interactions energy: -148.515
where: short stacking energy: -60.359
Base-Backbone interact. energy: -0.023
local terms energy: -74.557185
where:
bonds (distance) C4'-P energy: -9.356
bonds (distance) P-C4' energy: -14.745
flat angles C4'-P-C4' energy: -19.323
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -16.474
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -205.816600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.816600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.477894 (E_RNA)
where:
Base-Base interactions energy: -134.927
where: short stacking energy: -56.601
Base-Backbone interact. energy: -0.211
local terms energy: -71.340335
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -15.344
flat angles C4'-P-C4' energy: -14.916
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -13.233
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -207.491622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.491622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.732923 (E_RNA)
where:
Base-Base interactions energy: -129.002
where: short stacking energy: -50.061
Base-Backbone interact. energy: -0.472
local terms energy: -79.468160
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -13.498
tors. eta vs tors. theta energy: -12.289
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -198.166426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.166426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.353307 (E_RNA)
where:
Base-Base interactions energy: -130.301
where: short stacking energy: -52.707
Base-Backbone interact. energy: -0.580
local terms energy: -67.799179
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -6.021
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -17.821
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -176.623706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.623706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.151492 (E_RNA)
where:
Base-Base interactions energy: -107.882
where: short stacking energy: -43.069
Base-Backbone interact. energy: -0.678
local terms energy: -70.617371
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -15.173
flat angles P-C4'-P energy: -9.217
tors. eta vs tors. theta energy: -9.424
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -107.237030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.237030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.367168 (E_RNA)
where:
Base-Base interactions energy: -60.348
where: short stacking energy: -19.090
Base-Backbone interact. energy: -0.388
local terms energy: -55.631613
where:
bonds (distance) C4'-P energy: -9.521
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -10.879
flat angles P-C4'-P energy: -14.186
tors. eta vs tors. theta energy: -4.719
Dist. restrs. and SS energy: 9.130 (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: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -100.554864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.052625 (E_RNA)
where:
Base-Base interactions energy: -74.330
where: short stacking energy: -22.303
Base-Backbone interact. energy: 0.414
local terms energy: -33.136021
where:
bonds (distance) C4'-P energy: -10.969
bonds (distance) P-C4' energy: -12.109
flat angles C4'-P-C4' energy: -3.739
flat angles P-C4'-P energy: -6.176
tors. eta vs tors. theta energy: -0.143
Dist. restrs. and SS energy: 6.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -265.860882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.860882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.098195 (E_RNA)
where:
Base-Base interactions energy: -182.037
where: short stacking energy: -89.602
Base-Backbone interact. energy: -0.005
local terms energy: -84.055564
where:
bonds (distance) C4'-P energy: -12.285
bonds (distance) P-C4' energy: -14.950
flat angles C4'-P-C4' energy: -19.668
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -26.300
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: 7
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -213.431712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.887619 (E_RNA)
where:
Base-Base interactions energy: -141.781
where: short stacking energy: -52.232
Base-Backbone interact. energy: -0.095
local terms energy: -72.011827
where:
bonds (distance) C4'-P energy: -17.001
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -13.200
flat angles P-C4'-P energy: -7.286
tors. eta vs tors. theta energy: -16.157
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: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -230.009448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.009448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.417591 (E_RNA)
where:
Base-Base interactions energy: -157.756
where: short stacking energy: -75.442
Base-Backbone interact. energy: -0.026
local terms energy: -72.635311
where:
bonds (distance) C4'-P energy: -7.324
bonds (distance) P-C4' energy: -13.627
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -22.066
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: 4, replica: 8
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -205.602987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.602987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.040944 (E_RNA)
where:
Base-Base interactions energy: -138.652
where: short stacking energy: -58.291
Base-Backbone interact. energy: -0.592
local terms energy: -67.600617
where:
bonds (distance) C4'-P energy: -12.002
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -14.626
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -204.967653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.967653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.167698 (E_RNA)
where:
Base-Base interactions energy: -131.120
where: short stacking energy: -54.925
Base-Backbone interact. energy: 2.781
local terms energy: -76.915003
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -17.609
flat angles C4'-P-C4' energy: -16.687
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -13.620
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -186.128614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.128614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.762641 (E_RNA)
where:
Base-Base interactions energy: -127.766
where: short stacking energy: -53.688
Base-Backbone interact. energy: -0.074
local terms energy: -58.922658
where:
bonds (distance) C4'-P energy: -14.624
bonds (distance) P-C4' energy: -14.641
flat angles C4'-P-C4' energy: -4.260
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -13.050
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -110.553229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.553229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.107356 (E_RNA)
where:
Base-Base interactions energy: -81.651
where: short stacking energy: -20.849
Base-Backbone interact. energy: -0.382
local terms energy: -36.386643
where:
bonds (distance) C4'-P energy: -13.594
bonds (distance) P-C4' energy: -14.488
flat angles C4'-P-C4' energy: -10.428
flat angles P-C4'-P energy: 1.230
tors. eta vs tors. theta energy: 0.894
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -85.608357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.608357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.661309 (E_RNA)
where:
Base-Base interactions energy: -55.600
where: short stacking energy: -19.132
Base-Backbone interact. energy: -0.416
local terms energy: -36.912590
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -12.256
flat angles C4'-P-C4' energy: -3.812
flat angles P-C4'-P energy: -10.926
tors. eta vs tors. theta energy: 2.466
Dist. restrs. and SS energy: 5.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -229.818686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.818686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.011833 (E_RNA)
where:
Base-Base interactions energy: -147.874
where: short stacking energy: -65.444
Base-Backbone interact. energy: -0.161
local terms energy: -82.691558
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -20.923
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -11.452
tors. eta vs tors. theta energy: -14.952
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -264.641560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.641560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.869491 (E_RNA)
where:
Base-Base interactions energy: -174.724
where: short stacking energy: -87.860
Base-Backbone interact. energy: -0.002
local terms energy: -90.143435
where:
bonds (distance) C4'-P energy: -14.095
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -15.774
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -27.631
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -209.471595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.471595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.846561 (E_RNA)
where:
Base-Base interactions energy: -127.729
where: short stacking energy: -47.279
Base-Backbone interact. energy: -0.908
local terms energy: -81.451898
where:
bonds (distance) C4'-P energy: -16.112
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -17.767
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -13.815
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -237.374558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.374558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.200066 (E_RNA)
where:
Base-Base interactions energy: -161.024
where: short stacking energy: -74.033
Base-Backbone interact. energy: 0.785
local terms energy: -77.960706
where:
bonds (distance) C4'-P energy: -16.948
bonds (distance) P-C4' energy: -18.728
flat angles C4'-P-C4' energy: -13.518
flat angles P-C4'-P energy: -7.525
tors. eta vs tors. theta energy: -21.242
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -201.029289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.029289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.637539 (E_RNA)
where:
Base-Base interactions energy: -133.879
where: short stacking energy: -48.683
Base-Backbone interact. energy: -0.683
local terms energy: -67.190018
where:
bonds (distance) C4'-P energy: -13.819
bonds (distance) P-C4' energy: -13.978
flat angles C4'-P-C4' energy: -15.954
flat angles P-C4'-P energy: -8.795
tors. eta vs tors. theta energy: -14.645
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -184.574471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.574471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.986689 (E_RNA)
where:
Base-Base interactions energy: -117.071
where: short stacking energy: -47.984
Base-Backbone interact. energy: -0.194
local terms energy: -67.721887
where:
bonds (distance) C4'-P energy: -15.186
bonds (distance) P-C4' energy: -18.083
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -8.248
tors. eta vs tors. theta energy: -9.036
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: 344
Temperature: 1.285714
Total energy: -94.908864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.908864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.791323 (E_RNA)
where:
Base-Base interactions energy: -63.853
where: short stacking energy: -21.246
Base-Backbone interact. energy: -0.322
local terms energy: -42.200259
where:
bonds (distance) C4'-P energy: -10.207
bonds (distance) P-C4' energy: -9.690
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -6.808
tors. eta vs tors. theta energy: -3.161
Dist. restrs. and SS energy: 10.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -78.577361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.577361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.248102 (E_RNA)
where:
Base-Base interactions energy: -49.488
where: short stacking energy: -17.094
Base-Backbone interact. energy: -0.239
local terms energy: -40.714434
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -10.974
flat angles C4'-P-C4' energy: -10.832
flat angles P-C4'-P energy: -10.189
tors. eta vs tors. theta energy: 4.175
Dist. restrs. and SS energy: 11.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -211.709194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.709194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.843325 (E_RNA)
where:
Base-Base interactions energy: -137.404
where: short stacking energy: -58.302
Base-Backbone interact. energy: -0.196
local terms energy: -74.576905
where:
bonds (distance) C4'-P energy: -14.705
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -14.197
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -14.577
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -265.867857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.867857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.008852 (E_RNA)
where:
Base-Base interactions energy: -173.582
where: short stacking energy: -84.692
Base-Backbone interact. energy: -0.001
local terms energy: -92.723253
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -20.474
flat angles C4'-P-C4' energy: -19.229
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -26.469
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -213.432790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.432790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.740244 (E_RNA)
where:
Base-Base interactions energy: -137.804
where: short stacking energy: -49.649
Base-Backbone interact. energy: -0.944
local terms energy: -75.162672
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -16.525
flat angles C4'-P-C4' energy: -14.440
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -11.938
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -229.795954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.795954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.712981 (E_RNA)
where:
Base-Base interactions energy: -152.877
where: short stacking energy: -68.370
Base-Backbone interact. energy: -0.011
local terms energy: -77.824587
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -14.862
flat angles P-C4'-P energy: -7.406
tors. eta vs tors. theta energy: -22.268
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -186.676726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.341094 (E_RNA)
where:
Base-Base interactions energy: -127.634
where: short stacking energy: -50.437
Base-Backbone interact. energy: -0.205
local terms energy: -60.721135
where:
bonds (distance) C4'-P energy: -11.457
bonds (distance) P-C4' energy: -11.402
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -9.503
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -167.192863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.192863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.691874 (E_RNA)
where:
Base-Base interactions energy: -114.298
where: short stacking energy: -40.246
Base-Backbone interact. energy: -0.070
local terms energy: -54.323896
where:
bonds (distance) C4'-P energy: -10.756
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -13.517
flat angles P-C4'-P energy: -6.190
tors. eta vs tors. theta energy: -4.618
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -77.299958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.004815 (E_RNA)
where:
Base-Base interactions energy: -42.526
where: short stacking energy: -17.983
Base-Backbone interact. energy: -0.702
local terms energy: -48.385203
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -13.434
flat angles C4'-P-C4' energy: -10.332
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -0.871
Dist. restrs. and SS energy: 13.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -98.815529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.815529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.326322 (E_RNA)
where:
Base-Base interactions energy: -66.529
where: short stacking energy: -12.298
Base-Backbone interact. energy: -0.911
local terms energy: -39.885884
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -17.007
flat angles C4'-P-C4' energy: -7.737
flat angles P-C4'-P energy: -3.135
tors. eta vs tors. theta energy: 2.510
Dist. restrs. and SS energy: 8.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -274.324638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.324638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.527917 (E_RNA)
where:
Base-Base interactions energy: -180.842
where: short stacking energy: -83.354
Base-Backbone interact. energy: -0.002
local terms energy: -94.100811
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -19.175
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -27.858
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -204.801978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.801978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.886125 (E_RNA)
where:
Base-Base interactions energy: -130.332
where: short stacking energy: -53.886
Base-Backbone interact. energy: -0.272
local terms energy: -75.248519
where:
bonds (distance) C4'-P energy: -16.855
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -18.883
flat angles P-C4'-P energy: -10.509
tors. eta vs tors. theta energy: -11.533
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -232.907739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.332474 (E_RNA)
where:
Base-Base interactions energy: -152.581
where: short stacking energy: -69.243
Base-Backbone interact. energy: 0.317
local terms energy: -81.068816
where:
bonds (distance) C4'-P energy: -17.748
bonds (distance) P-C4' energy: -13.920
flat angles C4'-P-C4' energy: -17.761
flat angles P-C4'-P energy: -12.693
tors. eta vs tors. theta energy: -18.945
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: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -203.063447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.063447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.677864 (E_RNA)
where:
Base-Base interactions energy: -137.942
where: short stacking energy: -56.111
Base-Backbone interact. energy: -0.608
local terms energy: -66.127857
where:
bonds (distance) C4'-P energy: -10.948
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -15.223
flat angles P-C4'-P energy: -8.672
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -195.672128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.672128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.523238 (E_RNA)
where:
Base-Base interactions energy: -126.716
where: short stacking energy: -56.840
Base-Backbone interact. energy: -0.142
local terms energy: -69.665453
where:
bonds (distance) C4'-P energy: -9.879
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -17.694
flat angles P-C4'-P energy: -9.044
tors. eta vs tors. theta energy: -14.997
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -174.507350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.293376 (E_RNA)
where:
Base-Base interactions energy: -113.851
where: short stacking energy: -38.161
Base-Backbone interact. energy: -0.149
local terms energy: -62.294110
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -14.514
flat angles C4'-P-C4' energy: -12.131
flat angles P-C4'-P energy: -9.826
tors. eta vs tors. theta energy: -7.908
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -89.417888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.417888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.542497 (E_RNA)
where:
Base-Base interactions energy: -60.150
where: short stacking energy: -15.049
Base-Backbone interact. energy: 0.520
local terms energy: -43.179560
where:
bonds (distance) C4'-P energy: -10.028
bonds (distance) P-C4' energy: -17.865
flat angles C4'-P-C4' energy: -9.431
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: 4.173
Dist. restrs. and SS energy: 11.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -73.380659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.380659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.551830 (E_RNA)
where:
Base-Base interactions energy: -58.367
where: short stacking energy: -17.992
Base-Backbone interact. energy: -0.853
local terms energy: -34.243095
where:
bonds (distance) C4'-P energy: -9.827
bonds (distance) P-C4' energy: -8.840
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -4.614
tors. eta vs tors. theta energy: 3.228
Dist. restrs. and SS energy: 17.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -274.826013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.826013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.846302 (E_RNA)
where:
Base-Base interactions energy: -186.834
where: short stacking energy: -93.432
Base-Backbone interact. energy: -0.004
local terms energy: -88.008434
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -18.611
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -25.681
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -237.710898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.710898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.818998 (E_RNA)
where:
Base-Base interactions energy: -163.831
where: short stacking energy: -68.210
Base-Backbone interact. energy: -0.012
local terms energy: -73.976175
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -15.229
flat angles C4'-P-C4' energy: -18.004
flat angles P-C4'-P energy: -9.135
tors. eta vs tors. theta energy: -16.109
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: 7
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -206.100523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.100523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.459803 (E_RNA)
where:
Base-Base interactions energy: -138.556
where: short stacking energy: -56.599
Base-Backbone interact. energy: 0.170
local terms energy: -68.074531
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -19.814
flat angles C4'-P-C4' energy: -10.715
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -14.934
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -207.899464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.899464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.217811 (E_RNA)
where:
Base-Base interactions energy: -143.790
where: short stacking energy: -59.972
Base-Backbone interact. energy: -0.655
local terms energy: -64.259524
where:
bonds (distance) C4'-P energy: -9.780
bonds (distance) P-C4' energy: -12.669
flat angles C4'-P-C4' energy: -18.259
flat angles P-C4'-P energy: -8.612
tors. eta vs tors. theta energy: -14.940
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -174.396265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.396265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.925645 (E_RNA)
where:
Base-Base interactions energy: -121.925
where: short stacking energy: -48.005
Base-Backbone interact. energy: -0.490
local terms energy: -52.511088
where:
bonds (distance) C4'-P energy: -13.046
bonds (distance) P-C4' energy: -15.390
flat angles C4'-P-C4' energy: -12.350
flat angles P-C4'-P energy: -4.517
tors. eta vs tors. theta energy: -7.209
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -175.831744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.831744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.805798 (E_RNA)
where:
Base-Base interactions energy: -116.771
where: short stacking energy: -48.317
Base-Backbone interact. energy: -0.001
local terms energy: -60.034377
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -12.272
flat angles C4'-P-C4' energy: -18.072
flat angles P-C4'-P energy: -12.491
tors. eta vs tors. theta energy: -10.695
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -98.881677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.881677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.926924 (E_RNA)
where:
Base-Base interactions energy: -65.859
where: short stacking energy: -19.774
Base-Backbone interact. energy: -0.165
local terms energy: -38.903055
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -11.258
flat angles C4'-P-C4' energy: -11.583
flat angles P-C4'-P energy: -4.250
tors. eta vs tors. theta energy: 0.310
Dist. restrs. and SS energy: 6.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -107.901521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.901521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.102536 (E_RNA)
where:
Base-Base interactions energy: -63.557
where: short stacking energy: -9.470
Base-Backbone interact. energy: -0.453
local terms energy: -48.224628
where:
bonds (distance) C4'-P energy: -16.331
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -11.514
flat angles P-C4'-P energy: -3.450
tors. eta vs tors. theta energy: -0.487
Dist. restrs. and SS energy: 4.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -265.447205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.638557 (E_RNA)
where:
Base-Base interactions energy: -173.801
where: short stacking energy: -81.794
Base-Backbone interact. energy: -0.010
local terms energy: -92.827392
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -17.995
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -25.083
Dist. restrs. and SS energy: 1.191 (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: 4
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -227.185532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.185532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.437801 (E_RNA)
where:
Base-Base interactions energy: -152.091
where: short stacking energy: -63.079
Base-Backbone interact. energy: -0.030
local terms energy: -75.316545
where:
bonds (distance) C4'-P energy: -15.634
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -14.496
flat angles P-C4'-P energy: -11.996
tors. eta vs tors. theta energy: -16.070
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: 8
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -204.210210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.210210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.846499 (E_RNA)
where:
Base-Base interactions energy: -135.951
where: short stacking energy: -50.950
Base-Backbone interact. energy: -0.976
local terms energy: -67.919507
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -13.785
flat angles C4'-P-C4' energy: -13.117
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -14.252
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: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -196.031032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.031032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.429082 (E_RNA)
where:
Base-Base interactions energy: -138.107
where: short stacking energy: -54.527
Base-Backbone interact. energy: 0.024
local terms energy: -58.633015
where:
bonds (distance) C4'-P energy: -12.300
bonds (distance) P-C4' energy: -15.370
flat angles C4'-P-C4' energy: -9.997
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -8.899
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -162.809699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.439671 (E_RNA)
where:
Base-Base interactions energy: -121.823
where: short stacking energy: -44.601
Base-Backbone interact. energy: -0.191
local terms energy: -41.425456
where:
bonds (distance) C4'-P energy: -10.191
bonds (distance) P-C4' energy: -5.957
flat angles C4'-P-C4' energy: -14.246
flat angles P-C4'-P energy: -3.956
tors. eta vs tors. theta energy: -7.075
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -175.089149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.792861 (E_RNA)
where:
Base-Base interactions energy: -117.950
where: short stacking energy: -47.107
Base-Backbone interact. energy: -0.517
local terms energy: -62.102737
where:
bonds (distance) C4'-P energy: -16.249
bonds (distance) P-C4' energy: -12.351
flat angles C4'-P-C4' energy: -11.100
flat angles P-C4'-P energy: -10.011
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -115.980893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.980893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.653094 (E_RNA)
where:
Base-Base interactions energy: -79.936
where: short stacking energy: -19.409
Base-Backbone interact. energy: 0.868
local terms energy: -41.585107
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -13.202
flat angles C4'-P-C4' energy: -0.323
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -2.407
Dist. restrs. and SS energy: 4.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -103.298445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.298445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.797156 (E_RNA)
where:
Base-Base interactions energy: -70.831
where: short stacking energy: -21.889
Base-Backbone interact. energy: 0.231
local terms energy: -37.196967
where:
bonds (distance) C4'-P energy: -15.627
bonds (distance) P-C4' energy: -13.383
flat angles C4'-P-C4' energy: -4.436
flat angles P-C4'-P energy: 1.084
tors. eta vs tors. theta energy: -4.836
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -278.342659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.342659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.349354 (E_RNA)
where:
Base-Base interactions energy: -182.025
where: short stacking energy: -88.091
Base-Backbone interact. energy: -0.002
local terms energy: -96.322400
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -19.092
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -28.582
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -210.977818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.977818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.690587 (E_RNA)
where:
Base-Base interactions energy: -145.251
where: short stacking energy: -53.434
Base-Backbone interact. energy: 3.148
local terms energy: -69.588152
where:
bonds (distance) C4'-P energy: -10.853
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -10.628
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -16.475
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -242.039185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.039185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.298830 (E_RNA)
where:
Base-Base interactions energy: -157.176
where: short stacking energy: -74.943
Base-Backbone interact. energy: -0.010
local terms energy: -85.113253
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -15.329
flat angles C4'-P-C4' energy: -18.829
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -21.405
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -209.108512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.522023 (E_RNA)
where:
Base-Base interactions energy: -137.475
where: short stacking energy: -58.561
Base-Backbone interact. energy: -0.646
local terms energy: -71.400695
where:
bonds (distance) C4'-P energy: -13.494
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -10.001
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -15.443
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -189.359694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.514140 (E_RNA)
where:
Base-Base interactions energy: -118.469
where: short stacking energy: -52.094
Base-Backbone interact. energy: -0.040
local terms energy: -72.004688
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -7.728
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -126.553733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.553733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.743402 (E_RNA)
where:
Base-Base interactions energy: -94.856
where: short stacking energy: -37.224
Base-Backbone interact. energy: 0.237
local terms energy: -40.604394
where:
bonds (distance) C4'-P energy: -9.444
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -7.923
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -3.010
Dist. restrs. and SS energy: 8.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -183.586557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.586557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.302509 (E_RNA)
where:
Base-Base interactions energy: -119.851
where: short stacking energy: -49.773
Base-Backbone interact. energy: -0.118
local terms energy: -64.333072
where:
bonds (distance) C4'-P energy: -17.143
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -9.578
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -10.647
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -76.094029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.094029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.836995 (E_RNA)
where:
Base-Base interactions energy: -42.013
where: short stacking energy: -18.572
Base-Backbone interact. energy: -0.877
local terms energy: -47.947338
where:
bonds (distance) C4'-P energy: -13.321
bonds (distance) P-C4' energy: -11.980
flat angles C4'-P-C4' energy: -13.318
flat angles P-C4'-P energy: -0.638
tors. eta vs tors. theta energy: -8.690
Dist. restrs. and SS energy: 14.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -277.938259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.938259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.997899 (E_RNA)
where:
Base-Base interactions energy: -187.726
where: short stacking energy: -90.606
Base-Backbone interact. energy: -0.002
local terms energy: -90.269390
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -16.756
flat angles C4'-P-C4' energy: -16.254
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -27.910
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: 8
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -207.587609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.587609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.482454 (E_RNA)
where:
Base-Base interactions energy: -142.427
where: short stacking energy: -58.445
Base-Backbone interact. energy: -1.588
local terms energy: -68.082072
where:
bonds (distance) C4'-P energy: -11.616
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -13.123
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -15.490
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -239.883488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.883488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.095101 (E_RNA)
where:
Base-Base interactions energy: -158.571
where: short stacking energy: -75.941
Base-Backbone interact. energy: -0.017
local terms energy: -82.126347
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -14.644
flat angles C4'-P-C4' energy: -14.530
flat angles P-C4'-P energy: -14.105
tors. eta vs tors. theta energy: -21.454
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -194.034923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.034923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.366779 (E_RNA)
where:
Base-Base interactions energy: -128.648
where: short stacking energy: -50.054
Base-Backbone interact. energy: -0.297
local terms energy: -65.420896
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -20.187
flat angles C4'-P-C4' energy: -11.706
flat angles P-C4'-P energy: -8.875
tors. eta vs tors. theta energy: -8.281
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -172.273043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.999882 (E_RNA)
where:
Base-Base interactions energy: -112.948
where: short stacking energy: -50.106
Base-Backbone interact. energy: -0.036
local terms energy: -60.016495
where:
bonds (distance) C4'-P energy: -12.962
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -6.524
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -14.177
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: 3
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -141.141470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.141470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.660587 (E_RNA)
where:
Base-Base interactions energy: -91.353
where: short stacking energy: -35.132
Base-Backbone interact. energy: 0.024
local terms energy: -62.854681
where:
bonds (distance) C4'-P energy: -18.374
bonds (distance) P-C4' energy: -12.712
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: -8.156
Dist. restrs. and SS energy: 10.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -179.270246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.270246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.681479 (E_RNA)
where:
Base-Base interactions energy: -122.715
where: short stacking energy: -47.619
Base-Backbone interact. energy: -0.899
local terms energy: -57.067246
where:
bonds (distance) C4'-P energy: -9.954
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -9.944
flat angles P-C4'-P energy: -7.744
tors. eta vs tors. theta energy: -10.607
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -89.327947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.327947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.760268 (E_RNA)
where:
Base-Base interactions energy: -50.263
where: short stacking energy: -17.957
Base-Backbone interact. energy: -1.209
local terms energy: -52.425927
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -8.256
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -2.838
Dist. restrs. and SS energy: 13.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -272.288451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.422757 (E_RNA)
where:
Base-Base interactions energy: -184.348
where: short stacking energy: -91.348
Base-Backbone interact. energy: -0.001
local terms energy: -88.073630
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -15.818
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -26.728
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -245.540067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.540067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.930910 (E_RNA)
where:
Base-Base interactions energy: -157.539
where: short stacking energy: -68.512
Base-Backbone interact. energy: -0.001
local terms energy: -88.895501
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -17.473
flat angles P-C4'-P energy: -14.907
tors. eta vs tors. theta energy: -21.319
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -209.272458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.272458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.482530 (E_RNA)
where:
Base-Base interactions energy: -137.905
where: short stacking energy: -52.957
Base-Backbone interact. energy: -0.221
local terms energy: -72.032836
where:
bonds (distance) C4'-P energy: -13.928
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -17.932
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -12.411
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -204.911650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.016607 (E_RNA)
where:
Base-Base interactions energy: -141.534
where: short stacking energy: -59.497
Base-Backbone interact. energy: -0.189
local terms energy: -64.827263
where:
bonds (distance) C4'-P energy: -11.666
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -12.596
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -16.421
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -182.725550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.725550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.995117 (E_RNA)
where:
Base-Base interactions energy: -116.045
where: short stacking energy: -33.932
Base-Backbone interact. energy: -0.191
local terms energy: -67.759682
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -7.771
tors. eta vs tors. theta energy: -9.189
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -175.029466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.029466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.747402 (E_RNA)
where:
Base-Base interactions energy: -117.755
where: short stacking energy: -43.579
Base-Backbone interact. energy: 0.827
local terms energy: -59.819244
where:
bonds (distance) C4'-P energy: -15.842
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -7.039
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -10.528
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -136.217408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.217408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.595377 (E_RNA)
where:
Base-Base interactions energy: -89.685
where: short stacking energy: -27.688
Base-Backbone interact. energy: -0.489
local terms energy: -56.831380
where:
bonds (distance) C4'-P energy: -13.783
bonds (distance) P-C4' energy: -16.013
flat angles C4'-P-C4' energy: -7.544
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -8.130
Dist. restrs. and SS energy: 9.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -60.922378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.922378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.764384 (E_RNA)
where:
Base-Base interactions energy: -32.782
where: short stacking energy: -13.375
Base-Backbone interact. energy: -0.333
local terms energy: -44.649853
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -14.273
flat angles C4'-P-C4' energy: -14.156
flat angles P-C4'-P energy: -4.965
tors. eta vs tors. theta energy: 3.465
Dist. restrs. and SS energy: 16.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -279.124001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.124001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.250099 (E_RNA)
where:
Base-Base interactions energy: -184.750
where: short stacking energy: -88.565
Base-Backbone interact. energy: -0.003
local terms energy: -94.496903
where:
bonds (distance) C4'-P energy: -17.514
bonds (distance) P-C4' energy: -19.209
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -27.708
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -233.014515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.014515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.655880 (E_RNA)
where:
Base-Base interactions energy: -158.629
where: short stacking energy: -75.334
Base-Backbone interact. energy: -0.100
local terms energy: -75.495693
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -10.326
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -8.992
tors. eta vs tors. theta energy: -23.211
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -208.992815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.992815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.398686 (E_RNA)
where:
Base-Base interactions energy: -138.581
where: short stacking energy: -56.623
Base-Backbone interact. energy: -0.370
local terms energy: -70.534578
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -11.516
tors. eta vs tors. theta energy: -14.784
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -183.120289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.120289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.864813 (E_RNA)
where:
Base-Base interactions energy: -124.738
where: short stacking energy: -49.284
Base-Backbone interact. energy: -0.333
local terms energy: -62.281355
where:
bonds (distance) C4'-P energy: -14.355
bonds (distance) P-C4' energy: -13.997
flat angles C4'-P-C4' energy: -14.505
flat angles P-C4'-P energy: -7.166
tors. eta vs tors. theta energy: -12.258
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -168.808260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.808260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.387800 (E_RNA)
where:
Base-Base interactions energy: -117.410
where: short stacking energy: -43.092
Base-Backbone interact. energy: -0.401
local terms energy: -51.576776
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -5.500
flat angles C4'-P-C4' energy: -11.825
flat angles P-C4'-P energy: -5.191
tors. eta vs tors. theta energy: -9.481
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -173.945426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.945426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.555878 (E_RNA)
where:
Base-Base interactions energy: -114.425
where: short stacking energy: -46.958
Base-Backbone interact. energy: -0.108
local terms energy: -62.022694
where:
bonds (distance) C4'-P energy: -11.488
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -14.761
flat angles P-C4'-P energy: -5.620
tors. eta vs tors. theta energy: -13.508
Dist. restrs. and SS energy: 2.610 (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: 3
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -123.072398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.678759 (E_RNA)
where:
Base-Base interactions energy: -83.546
where: short stacking energy: -26.435
Base-Backbone interact. energy: -0.354
local terms energy: -45.779084
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -11.373
flat angles C4'-P-C4' energy: -9.054
flat angles P-C4'-P energy: -1.758
tors. eta vs tors. theta energy: -6.222
Dist. restrs. and SS energy: 6.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -111.002631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.002631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.734611 (E_RNA)
where:
Base-Base interactions energy: -69.125
where: short stacking energy: -22.170
Base-Backbone interact. energy: -0.519
local terms energy: -51.090857
where:
bonds (distance) C4'-P energy: -10.959
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -13.147
flat angles P-C4'-P energy: -4.874
tors. eta vs tors. theta energy: -4.106
Dist. restrs. and SS energy: 9.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -282.295387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.674351 (E_RNA)
where:
Base-Base interactions energy: -186.736
where: short stacking energy: -92.328
Base-Backbone interact. energy: -0.002
local terms energy: -95.936712
where:
bonds (distance) C4'-P energy: -16.539
bonds (distance) P-C4' energy: -19.852
flat angles C4'-P-C4' energy: -18.843
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -28.481
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -237.124351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.138157 (E_RNA)
where:
Base-Base interactions energy: -152.618
where: short stacking energy: -65.760
Base-Backbone interact. energy: -0.001
local terms energy: -85.112887
where:
bonds (distance) C4'-P energy: -13.338
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -17.868
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -20.135
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -204.803077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.803077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.202522 (E_RNA)
where:
Base-Base interactions energy: -132.793
where: short stacking energy: -53.747
Base-Backbone interact. energy: -2.034
local terms energy: -70.965885
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -15.337
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -7.290
tors. eta vs tors. theta energy: -13.132
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -193.908090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.908090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.079026 (E_RNA)
where:
Base-Base interactions energy: -126.959
where: short stacking energy: -57.151
Base-Backbone interact. energy: -0.790
local terms energy: -68.245515
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -15.748
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -8.679
tors. eta vs tors. theta energy: -15.738
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -195.169178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.169178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.443823 (E_RNA)
where:
Base-Base interactions energy: -124.118
where: short stacking energy: -50.503
Base-Backbone interact. energy: -0.303
local terms energy: -73.312894
where:
bonds (distance) C4'-P energy: -17.076
bonds (distance) P-C4' energy: -21.099
flat angles C4'-P-C4' energy: -10.270
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -12.219
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -184.794155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.794155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.076151 (E_RNA)
where:
Base-Base interactions energy: -120.101
where: short stacking energy: -46.470
Base-Backbone interact. energy: 2.287
local terms energy: -68.262419
where:
bonds (distance) C4'-P energy: -9.305
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -14.702
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -13.448
Dist. restrs. and SS energy: 1.282 (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: 3
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -110.962920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.962920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.401011 (E_RNA)
where:
Base-Base interactions energy: -74.119
where: short stacking energy: -19.680
Base-Backbone interact. energy: 1.862
local terms energy: -44.144528
where:
bonds (distance) C4'-P energy: -9.780
bonds (distance) P-C4' energy: -12.997
flat angles C4'-P-C4' energy: -12.320
flat angles P-C4'-P energy: -5.406
tors. eta vs tors. theta energy: -3.642
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -115.853133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.853133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.331197 (E_RNA)
where:
Base-Base interactions energy: -72.506
where: short stacking energy: -22.063
Base-Backbone interact. energy: -0.083
local terms energy: -52.742651
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -10.129
flat angles P-C4'-P energy: -8.822
tors. eta vs tors. theta energy: -5.169
Dist. restrs. and SS energy: 9.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -275.762145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.762145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.966112 (E_RNA)
where:
Base-Base interactions energy: -190.448
where: short stacking energy: -93.490
Base-Backbone interact. energy: -0.000
local terms energy: -85.612675
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -11.626
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -27.237
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -240.247775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.247775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.634917 (E_RNA)
where:
Base-Base interactions energy: -158.011
where: short stacking energy: -72.856
Base-Backbone interact. energy: -0.003
local terms energy: -83.288150
where:
bonds (distance) C4'-P energy: -14.288
bonds (distance) P-C4' energy: -15.364
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -21.787
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -191.791606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.791606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.662518 (E_RNA)
where:
Base-Base interactions energy: -126.234
where: short stacking energy: -50.682
Base-Backbone interact. energy: -0.427
local terms energy: -66.001450
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -10.961
flat angles P-C4'-P energy: -11.444
tors. eta vs tors. theta energy: -11.915
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -183.835460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.835460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.991046 (E_RNA)
where:
Base-Base interactions energy: -122.983
where: short stacking energy: -43.618
Base-Backbone interact. energy: -1.589
local terms energy: -59.418934
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -14.809
flat angles P-C4'-P energy: -8.871
tors. eta vs tors. theta energy: -6.640
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: 2
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -192.528276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.528276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.111328 (E_RNA)
where:
Base-Base interactions energy: -130.971
where: short stacking energy: -56.441
Base-Backbone interact. energy: 1.244
local terms energy: -64.383797
where:
bonds (distance) C4'-P energy: -10.584
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -10.647
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -173.696032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.696032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.356803 (E_RNA)
where:
Base-Base interactions energy: -121.124
where: short stacking energy: -47.433
Base-Backbone interact. energy: 0.984
local terms energy: -56.561042
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -10.455
flat angles C4'-P-C4' energy: -14.372
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -8.815
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -123.790271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.790271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.475015 (E_RNA)
where:
Base-Base interactions energy: -83.454
where: short stacking energy: -27.668
Base-Backbone interact. energy: 0.382
local terms energy: -52.403241
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -11.541
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -4.013
tors. eta vs tors. theta energy: -4.228
Dist. restrs. and SS energy: 11.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -86.557235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.557235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.945122 (E_RNA)
where:
Base-Base interactions energy: -55.226
where: short stacking energy: -16.262
Base-Backbone interact. energy: -0.918
local terms energy: -42.801679
where:
bonds (distance) C4'-P energy: -13.007
bonds (distance) P-C4' energy: -11.463
flat angles C4'-P-C4' energy: -13.044
flat angles P-C4'-P energy: -7.176
tors. eta vs tors. theta energy: 1.888
Dist. restrs. and SS energy: 12.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -277.538009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.538009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.863901 (E_RNA)
where:
Base-Base interactions energy: -185.261
where: short stacking energy: -90.585
Base-Backbone interact. energy: -0.000
local terms energy: -92.937969
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -15.708
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -14.416
tors. eta vs tors. theta energy: -27.081
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -245.796867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.796867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.018077 (E_RNA)
where:
Base-Base interactions energy: -162.456
where: short stacking energy: -75.538
Base-Backbone interact. energy: -0.004
local terms energy: -85.076904
where:
bonds (distance) C4'-P energy: -14.734
bonds (distance) P-C4' energy: -16.273
flat angles C4'-P-C4' energy: -19.241
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -20.969
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -204.480368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.480368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.612198 (E_RNA)
where:
Base-Base interactions energy: -139.135
where: short stacking energy: -61.556
Base-Backbone interact. energy: -0.362
local terms energy: -65.127692
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -11.483
flat angles P-C4'-P energy: -7.759
tors. eta vs tors. theta energy: -14.048
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -193.189464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.189464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.501492 (E_RNA)
where:
Base-Base interactions energy: -132.476
where: short stacking energy: -57.754
Base-Backbone interact. energy: 0.046
local terms energy: -62.071441
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -13.495
flat angles C4'-P-C4' energy: -10.214
flat angles P-C4'-P energy: -13.551
tors. eta vs tors. theta energy: -13.473
Dist. restrs. and SS energy: 1.312 (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: 8
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -174.912010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.245382 (E_RNA)
where:
Base-Base interactions energy: -115.640
where: short stacking energy: -44.383
Base-Backbone interact. energy: -0.396
local terms energy: -60.790463
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -16.236
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -9.427
tors. eta vs tors. theta energy: -8.628
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -187.918762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.918762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.665332 (E_RNA)
where:
Base-Base interactions energy: -131.413
where: short stacking energy: -59.831
Base-Backbone interact. energy: -0.401
local terms energy: -59.321444
where:
bonds (distance) C4'-P energy: -10.509
bonds (distance) P-C4' energy: -9.347
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -6.223
tors. eta vs tors. theta energy: -15.335
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -121.182760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.182760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.017375 (E_RNA)
where:
Base-Base interactions energy: -78.873
where: short stacking energy: -24.099
Base-Backbone interact. energy: -0.515
local terms energy: -47.629002
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -6.582
flat angles P-C4'-P energy: -5.158
tors. eta vs tors. theta energy: -5.428
Dist. restrs. and SS energy: 5.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -84.737581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.737581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.851877 (E_RNA)
where:
Base-Base interactions energy: -52.066
where: short stacking energy: -17.839
Base-Backbone interact. energy: -0.713
local terms energy: -38.072692
where:
bonds (distance) C4'-P energy: -10.704
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -1.709
flat angles P-C4'-P energy: -5.638
tors. eta vs tors. theta energy: -1.302
Dist. restrs. and SS energy: 6.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -274.432979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.432979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.661171 (E_RNA)
where:
Base-Base interactions energy: -184.995
where: short stacking energy: -90.055
Base-Backbone interact. energy: -0.006
local terms energy: -89.660919
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -28.968
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: 356
Temperature: 0.964286
Total energy: -244.906745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.234359 (E_RNA)
where:
Base-Base interactions energy: -157.608
where: short stacking energy: -68.482
Base-Backbone interact. energy: -0.001
local terms energy: -88.365166
where:
bonds (distance) C4'-P energy: -18.127
bonds (distance) P-C4' energy: -14.269
flat angles C4'-P-C4' energy: -16.994
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -23.557
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -193.065321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.065321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.253619 (E_RNA)
where:
Base-Base interactions energy: -124.294
where: short stacking energy: -48.835
Base-Backbone interact. energy: 0.493
local terms energy: -72.090430
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -14.601
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -12.545
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -194.246335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.246335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.551041 (E_RNA)
where:
Base-Base interactions energy: -134.058
where: short stacking energy: -50.769
Base-Backbone interact. energy: 2.506
local terms energy: -63.998462
where:
bonds (distance) C4'-P energy: -3.716
bonds (distance) P-C4' energy: -18.673
flat angles C4'-P-C4' energy: -16.231
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -11.069
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -199.341366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.341366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.760178 (E_RNA)
where:
Base-Base interactions energy: -129.257
where: short stacking energy: -53.334
Base-Backbone interact. energy: -0.771
local terms energy: -69.731876
where:
bonds (distance) C4'-P energy: -10.719
bonds (distance) P-C4' energy: -16.154
flat angles C4'-P-C4' energy: -20.353
flat angles P-C4'-P energy: -7.739
tors. eta vs tors. theta energy: -14.767
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -172.362120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.362120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.505942 (E_RNA)
where:
Base-Base interactions energy: -111.659
where: short stacking energy: -38.769
Base-Backbone interact. energy: -0.964
local terms energy: -62.701477
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -17.031
flat angles C4'-P-C4' energy: -12.137
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -6.620
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -123.750164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.750164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.841692 (E_RNA)
where:
Base-Base interactions energy: -78.448
where: short stacking energy: -28.016
Base-Backbone interact. energy: -1.026
local terms energy: -50.367676
where:
bonds (distance) C4'-P energy: -15.341
bonds (distance) P-C4' energy: -14.073
flat angles C4'-P-C4' energy: -14.506
flat angles P-C4'-P energy: -2.352
tors. eta vs tors. theta energy: -4.096
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -82.184390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.184390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.866884 (E_RNA)
where:
Base-Base interactions energy: -52.784
where: short stacking energy: -17.750
Base-Backbone interact. energy: -0.445
local terms energy: -40.637869
where:
bonds (distance) C4'-P energy: -13.939
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -8.402
flat angles P-C4'-P energy: -4.162
tors. eta vs tors. theta energy: 1.465
Dist. restrs. and SS energy: 11.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -272.996654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.996654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.086143 (E_RNA)
where:
Base-Base interactions energy: -182.513
where: short stacking energy: -84.508
Base-Backbone interact. energy: -0.015
local terms energy: -90.558246
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -13.690
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -27.418
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: 4
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -242.378688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.378688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.573173 (E_RNA)
where:
Base-Base interactions energy: -164.102
where: short stacking energy: -73.695
Base-Backbone interact. energy: -0.014
local terms energy: -79.856985
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -12.460
flat angles C4'-P-C4' energy: -19.459
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -21.514
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -191.490259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.490259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.584174 (E_RNA)
where:
Base-Base interactions energy: -128.233
where: short stacking energy: -46.713
Base-Backbone interact. energy: -0.309
local terms energy: -64.411435
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -12.772
flat angles C4'-P-C4' energy: -15.872
flat angles P-C4'-P energy: -10.846
tors. eta vs tors. theta energy: -9.247
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -223.420393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.420393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.639552 (E_RNA)
where:
Base-Base interactions energy: -150.770
where: short stacking energy: -67.711
Base-Backbone interact. energy: -0.308
local terms energy: -73.382638
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -12.598
flat angles C4'-P-C4' energy: -16.471
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -15.468
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -189.842446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.308508 (E_RNA)
where:
Base-Base interactions energy: -129.698
where: short stacking energy: -56.949
Base-Backbone interact. energy: -0.348
local terms energy: -61.261622
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -12.458
flat angles C4'-P-C4' energy: -10.274
flat angles P-C4'-P energy: -9.154
tors. eta vs tors. theta energy: -11.871
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -169.297412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.297412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.919738 (E_RNA)
where:
Base-Base interactions energy: -118.321
where: short stacking energy: -40.511
Base-Backbone interact. energy: -0.610
local terms energy: -52.850536
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -7.863
flat angles P-C4'-P energy: -7.261
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -111.974750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.974750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.355106 (E_RNA)
where:
Base-Base interactions energy: -67.341
where: short stacking energy: -30.137
Base-Backbone interact. energy: 0.208
local terms energy: -58.915842
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -13.557
flat angles P-C4'-P energy: -6.245
tors. eta vs tors. theta energy: -10.820
Dist. restrs. and SS energy: 13.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -76.372794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.372794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.246486 (E_RNA)
where:
Base-Base interactions energy: -46.069
where: short stacking energy: -12.518
Base-Backbone interact. energy: 0.775
local terms energy: -41.210825
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -15.615
flat angles C4'-P-C4' energy: -11.375
flat angles P-C4'-P energy: -8.616
tors. eta vs tors. theta energy: 7.777
Dist. restrs. and SS energy: 9.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -247.625585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.625585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.648991 (E_RNA)
where:
Base-Base interactions energy: -165.817
where: short stacking energy: -78.400
Base-Backbone interact. energy: -0.001
local terms energy: -83.160762
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -14.811
flat angles C4'-P-C4' energy: -15.973
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -21.336
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -265.416824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.647157 (E_RNA)
where:
Base-Base interactions energy: -180.108
where: short stacking energy: -88.283
Base-Backbone interact. energy: -0.004
local terms energy: -85.535341
where:
bonds (distance) C4'-P energy: -12.052
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -18.825
flat angles P-C4'-P energy: -11.578
tors. eta vs tors. theta energy: -26.496
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: 7
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -218.152037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.152037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.255446 (E_RNA)
where:
Base-Base interactions energy: -144.476
where: short stacking energy: -64.176
Base-Backbone interact. energy: -1.014
local terms energy: -73.563602
where:
bonds (distance) C4'-P energy: -15.535
bonds (distance) P-C4' energy: -11.596
flat angles C4'-P-C4' energy: -17.213
flat angles P-C4'-P energy: -10.079
tors. eta vs tors. theta energy: -19.140
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -192.335238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.335238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.234039 (E_RNA)
where:
Base-Base interactions energy: -120.483
where: short stacking energy: -46.786
Base-Backbone interact. energy: -0.358
local terms energy: -72.393472
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -16.927
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -8.513
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -173.230848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.230848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.250507 (E_RNA)
where:
Base-Base interactions energy: -120.143
where: short stacking energy: -45.643
Base-Backbone interact. energy: -1.227
local terms energy: -54.451843
where:
bonds (distance) C4'-P energy: -16.124
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -11.388
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -7.008
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -175.100280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.114109 (E_RNA)
where:
Base-Base interactions energy: -116.038
where: short stacking energy: -41.386
Base-Backbone interact. energy: -0.150
local terms energy: -59.926094
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -11.613
flat angles P-C4'-P energy: -8.069
tors. eta vs tors. theta energy: -6.949
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -83.363896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.363896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.059282 (E_RNA)
where:
Base-Base interactions energy: -52.709
where: short stacking energy: -20.093
Base-Backbone interact. energy: -0.568
local terms energy: -48.024175
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -9.981
flat angles P-C4'-P energy: -4.690
tors. eta vs tors. theta energy: -0.951
Dist. restrs. and SS energy: 15.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -85.709332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.709332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.442318 (E_RNA)
where:
Base-Base interactions energy: -57.721
where: short stacking energy: -28.358
Base-Backbone interact. energy: -0.171
local terms energy: -34.550658
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -12.137
flat angles C4'-P-C4' energy: -4.983
flat angles P-C4'-P energy: -5.652
tors. eta vs tors. theta energy: 4.411
Dist. restrs. and SS energy: 6.733 (S_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: 359
Temperature: 0.900000
Total energy: -237.263964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.263964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.355858 (E_RNA)
where:
Base-Base interactions energy: -162.026
where: short stacking energy: -67.725
Base-Backbone interact. energy: -0.084
local terms energy: -78.022864
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -16.476
flat angles P-C4'-P energy: -6.935
tors. eta vs tors. theta energy: -21.896
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -259.209432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.209432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.453874 (E_RNA)
where:
Base-Base interactions energy: -176.323
where: short stacking energy: -78.807
Base-Backbone interact. energy: -0.003
local terms energy: -83.128346
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -15.071
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -24.647
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -199.274789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.274789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.843170 (E_RNA)
where:
Base-Base interactions energy: -141.014
where: short stacking energy: -51.563
Base-Backbone interact. energy: -0.341
local terms energy: -58.488232
where:
bonds (distance) C4'-P energy: -14.692
bonds (distance) P-C4' energy: -10.050
flat angles C4'-P-C4' energy: -13.697
flat angles P-C4'-P energy: -8.218
tors. eta vs tors. theta energy: -11.832
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: 4, replica: 5
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -213.528580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.528580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.835370 (E_RNA)
where:
Base-Base interactions energy: -150.752
where: short stacking energy: -66.041
Base-Backbone interact. energy: -0.271
local terms energy: -62.812424
where:
bonds (distance) C4'-P energy: -9.197
bonds (distance) P-C4' energy: -18.245
flat angles C4'-P-C4' energy: -9.838
flat angles P-C4'-P energy: -11.397
tors. eta vs tors. theta energy: -14.135
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -189.895448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.895448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.737678 (E_RNA)
where:
Base-Base interactions energy: -128.295
where: short stacking energy: -49.115
Base-Backbone interact. energy: -1.233
local terms energy: -62.941987
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -12.364
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -12.297
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -180.066692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.066692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.520531 (E_RNA)
where:
Base-Base interactions energy: -118.395
where: short stacking energy: -48.949
Base-Backbone interact. energy: -0.072
local terms energy: -63.053473
where:
bonds (distance) C4'-P energy: -14.463
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -10.871
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -10.215
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -124.798618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.798618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.562492 (E_RNA)
where:
Base-Base interactions energy: -79.286
where: short stacking energy: -36.523
Base-Backbone interact. energy: -0.418
local terms energy: -52.949399
where:
bonds (distance) C4'-P energy: -9.570
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -8.988
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -5.539
Dist. restrs. and SS energy: 7.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -103.966852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.966852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.190361 (E_RNA)
where:
Base-Base interactions energy: -68.717
where: short stacking energy: -25.058
Base-Backbone interact. energy: 3.141
local terms energy: -51.613574
where:
bonds (distance) C4'-P energy: -15.698
bonds (distance) P-C4' energy: -11.743
flat angles C4'-P-C4' energy: -8.163
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -6.452
Dist. restrs. and SS energy: 13.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -261.361654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.361654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.515781 (E_RNA)
where:
Base-Base interactions energy: -176.093
where: short stacking energy: -84.526
Base-Backbone interact. energy: -0.000
local terms energy: -85.876179
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -19.555
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -25.235
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -231.909178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.909178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.438771 (E_RNA)
where:
Base-Base interactions energy: -153.386
where: short stacking energy: -71.907
Base-Backbone interact. energy: -0.005
local terms energy: -79.841446
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -13.705
flat angles C4'-P-C4' energy: -17.540
flat angles P-C4'-P energy: -11.401
tors. eta vs tors. theta energy: -20.651
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -228.419297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.419297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.683448 (E_RNA)
where:
Base-Base interactions energy: -156.030
where: short stacking energy: -73.837
Base-Backbone interact. energy: -0.057
local terms energy: -72.595666
where:
bonds (distance) C4'-P energy: -17.361
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -15.869
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: 360
Temperature: 1.092857
Total energy: -204.992163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.992163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.185831 (E_RNA)
where:
Base-Base interactions energy: -138.111
where: short stacking energy: -50.427
Base-Backbone interact. energy: -0.411
local terms energy: -67.582295
where:
bonds (distance) C4'-P energy: -15.987
bonds (distance) P-C4' energy: -14.807
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -7.289
tors. eta vs tors. theta energy: -13.936
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -175.888330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.888330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.765800 (E_RNA)
where:
Base-Base interactions energy: -119.917
where: short stacking energy: -44.376
Base-Backbone interact. energy: -1.832
local terms energy: -55.174600
where:
bonds (distance) C4'-P energy: -8.708
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -17.250
flat angles P-C4'-P energy: -8.077
tors. eta vs tors. theta energy: -11.795
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -184.943369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.943369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.426184 (E_RNA)
where:
Base-Base interactions energy: -115.371
where: short stacking energy: -46.993
Base-Backbone interact. energy: 0.593
local terms energy: -73.648219
where:
bonds (distance) C4'-P energy: -15.888
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -17.966
flat angles P-C4'-P energy: -11.665
tors. eta vs tors. theta energy: -10.123
Dist. restrs. and SS energy: 3.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -131.071051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.071051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.764945 (E_RNA)
where:
Base-Base interactions energy: -87.522
where: short stacking energy: -28.327
Base-Backbone interact. energy: -0.397
local terms energy: -53.845286
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -9.353
flat angles P-C4'-P energy: -7.047
tors. eta vs tors. theta energy: -1.935
Dist. restrs. and SS energy: 10.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -134.666523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.685872 (E_RNA)
where:
Base-Base interactions energy: -84.666
where: short stacking energy: -30.849
Base-Backbone interact. energy: -0.046
local terms energy: -55.973964
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -8.412
flat angles C4'-P-C4' energy: -9.359
flat angles P-C4'-P energy: -7.931
tors. eta vs tors. theta energy: -13.284
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -270.980404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.980404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.034681 (E_RNA)
where:
Base-Base interactions energy: -178.161
where: short stacking energy: -83.586
Base-Backbone interact. energy: -0.000
local terms energy: -92.873263
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -18.734
flat angles C4'-P-C4' energy: -17.878
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -26.140
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -213.192774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.192774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.517593 (E_RNA)
where:
Base-Base interactions energy: -136.511
where: short stacking energy: -58.243
Base-Backbone interact. energy: -0.148
local terms energy: -76.911776
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -18.458
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -9.741
tors. eta vs tors. theta energy: -14.624
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -232.180224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.180224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.317252 (E_RNA)
where:
Base-Base interactions energy: -150.950
where: short stacking energy: -66.190
Base-Backbone interact. energy: -0.002
local terms energy: -81.364760
where:
bonds (distance) C4'-P energy: -19.683
bonds (distance) P-C4' energy: -16.525
flat angles C4'-P-C4' energy: -12.795
flat angles P-C4'-P energy: -13.982
tors. eta vs tors. theta energy: -18.379
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: 7
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -195.106728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.106728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.374929 (E_RNA)
where:
Base-Base interactions energy: -129.258
where: short stacking energy: -45.329
Base-Backbone interact. energy: -0.488
local terms energy: -70.440017
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -15.283
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -11.671
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.811 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -159.770638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.770638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.074896 (E_RNA)
where:
Base-Base interactions energy: -100.599
where: short stacking energy: -40.635
Base-Backbone interact. energy: -0.714
local terms energy: -60.490549
where:
bonds (distance) C4'-P energy: -15.345
bonds (distance) P-C4' energy: -11.674
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -11.051
tors. eta vs tors. theta energy: -7.721
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -182.389218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.389218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.204104 (E_RNA)
where:
Base-Base interactions energy: -117.883
where: short stacking energy: -43.666
Base-Backbone interact. energy: -0.214
local terms energy: -65.106861
where:
bonds (distance) C4'-P energy: -13.171
bonds (distance) P-C4' energy: -13.042
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -9.878
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -90.668973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.878302 (E_RNA)
where:
Base-Base interactions energy: -50.486
where: short stacking energy: -19.209
Base-Backbone interact. energy: -0.692
local terms energy: -51.700362
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -13.912
flat angles C4'-P-C4' energy: -14.485
flat angles P-C4'-P energy: -8.486
tors. eta vs tors. theta energy: -1.343
Dist. restrs. and SS energy: 12.209 (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: 6
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -95.260296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.260296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.564295 (E_RNA)
where:
Base-Base interactions energy: -65.083
where: short stacking energy: -20.045
Base-Backbone interact. energy: -0.144
local terms energy: -40.134101
where:
bonds (distance) C4'-P energy: -10.385
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -6.967
flat angles P-C4'-P energy: -4.362
tors. eta vs tors. theta energy: 0.257
Dist. restrs. and SS energy: 9.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -274.977234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.977234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.121682 (E_RNA)
where:
Base-Base interactions energy: -181.910
where: short stacking energy: -87.078
Base-Backbone interact. energy: -0.000
local terms energy: -93.211260
where:
bonds (distance) C4'-P energy: -16.571
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -19.574
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -25.179
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -230.725726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.742880 (E_RNA)
where:
Base-Base interactions energy: -148.051
where: short stacking energy: -65.462
Base-Backbone interact. energy: 0.460
local terms energy: -84.236494
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -19.295
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -18.656
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -235.254944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.254944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.363343 (E_RNA)
where:
Base-Base interactions energy: -160.319
where: short stacking energy: -69.137
Base-Backbone interact. energy: -0.003
local terms energy: -75.041721
where:
bonds (distance) C4'-P energy: -10.303
bonds (distance) P-C4' energy: -13.435
flat angles C4'-P-C4' energy: -15.004
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -22.459
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -199.047673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.047673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.864508 (E_RNA)
where:
Base-Base interactions energy: -136.339
where: short stacking energy: -56.988
Base-Backbone interact. energy: -0.992
local terms energy: -62.533259
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -14.776
flat angles C4'-P-C4' energy: -9.618
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -12.567
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -199.989694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.989694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.212986 (E_RNA)
where:
Base-Base interactions energy: -135.237
where: short stacking energy: -54.118
Base-Backbone interact. energy: 0.263
local terms energy: -65.238958
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -13.675
flat angles C4'-P-C4' energy: -16.699
flat angles P-C4'-P energy: -9.266
tors. eta vs tors. theta energy: -12.061
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: 8
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -183.656615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.931317 (E_RNA)
where:
Base-Base interactions energy: -122.111
where: short stacking energy: -43.276
Base-Backbone interact. energy: -0.842
local terms energy: -61.978235
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -13.083
flat angles P-C4'-P energy: -8.558
tors. eta vs tors. theta energy: -10.122
Dist. restrs. and SS energy: 1.275 (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: 362
Temperature: 1.285714
Total energy: -104.440703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.440703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.133115 (E_RNA)
where:
Base-Base interactions energy: -57.634
where: short stacking energy: -37.400
Base-Backbone interact. energy: 0.442
local terms energy: -65.674378
where:
bonds (distance) C4'-P energy: -11.110
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -16.652
flat angles P-C4'-P energy: -9.984
tors. eta vs tors. theta energy: -10.916
Dist. restrs. and SS energy: 14.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -100.877057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.877057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.735210 (E_RNA)
where:
Base-Base interactions energy: -54.158
where: short stacking energy: -11.554
Base-Backbone interact. energy: -0.045
local terms energy: -54.532506
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -16.874
flat angles P-C4'-P energy: -8.639
tors. eta vs tors. theta energy: 5.106
Dist. restrs. and SS energy: 7.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -268.308946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.308946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.553470 (E_RNA)
where:
Base-Base interactions energy: -184.463
where: short stacking energy: -89.078
Base-Backbone interact. energy: -0.001
local terms energy: -85.007484
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -14.328
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -26.314
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -240.407813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.407813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.816096 (E_RNA)
where:
Base-Base interactions energy: -154.705
where: short stacking energy: -66.529
Base-Backbone interact. energy: -0.018
local terms energy: -86.092519
where:
bonds (distance) C4'-P energy: -13.919
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -17.431
flat angles P-C4'-P energy: -10.237
tors. eta vs tors. theta energy: -23.654
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: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -212.240200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.240200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.515044 (E_RNA)
where:
Base-Base interactions energy: -142.517
where: short stacking energy: -58.898
Base-Backbone interact. energy: -0.298
local terms energy: -69.700371
where:
bonds (distance) C4'-P energy: -12.248
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -13.993
flat angles P-C4'-P energy: -12.513
tors. eta vs tors. theta energy: -16.785
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -213.048417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.048417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.303631 (E_RNA)
where:
Base-Base interactions energy: -136.229
where: short stacking energy: -52.008
Base-Backbone interact. energy: -0.095
local terms energy: -76.979542
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -19.635
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -182.789484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.789484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.592678 (E_RNA)
where:
Base-Base interactions energy: -122.950
where: short stacking energy: -48.401
Base-Backbone interact. energy: -1.421
local terms energy: -61.299573
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -16.393
flat angles C4'-P-C4' energy: -9.937
flat angles P-C4'-P energy: -8.719
tors. eta vs tors. theta energy: -11.877
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -186.837493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.837493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.682205 (E_RNA)
where:
Base-Base interactions energy: -112.604
where: short stacking energy: -37.489
Base-Backbone interact. energy: -0.470
local terms energy: -74.607731
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -18.578
flat angles P-C4'-P energy: -12.606
tors. eta vs tors. theta energy: -9.130
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. 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: -96.271264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.271264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.869879 (E_RNA)
where:
Base-Base interactions energy: -56.982
where: short stacking energy: -25.729
Base-Backbone interact. energy: -0.800
local terms energy: -56.223481
where:
bonds (distance) C4'-P energy: -8.872
bonds (distance) P-C4' energy: -16.857
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: -9.075
tors. eta vs tors. theta energy: -8.340
Dist. restrs. and SS energy: 17.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -95.830326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.830326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.008133 (E_RNA)
where:
Base-Base interactions energy: -62.589
where: short stacking energy: -20.255
Base-Backbone interact. energy: -0.595
local terms energy: -43.824706
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -10.275
flat angles C4'-P-C4' energy: -6.013
flat angles P-C4'-P energy: -8.827
tors. eta vs tors. theta energy: -2.890
Dist. restrs. and SS energy: 11.178 (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: 364
Temperature: 0.900000
Total energy: -255.772585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.772585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.918121 (E_RNA)
where:
Base-Base interactions energy: -177.090
where: short stacking energy: -83.366
Base-Backbone interact. energy: -0.009
local terms energy: -79.306517
where:
bonds (distance) C4'-P energy: -14.183
bonds (distance) P-C4' energy: -19.781
flat angles C4'-P-C4' energy: -8.989
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -237.201897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.201897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.247885 (E_RNA)
where:
Base-Base interactions energy: -156.094
where: short stacking energy: -68.233
Base-Backbone interact. energy: -0.014
local terms energy: -81.139377
where:
bonds (distance) C4'-P energy: -16.809
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -16.184
flat angles P-C4'-P energy: -9.474
tors. eta vs tors. theta energy: -22.287
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: 364
Temperature: 1.028571
Total energy: -214.107381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.107381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.444142 (E_RNA)
where:
Base-Base interactions energy: -136.559
where: short stacking energy: -60.376
Base-Backbone interact. energy: -0.298
local terms energy: -78.587780
where:
bonds (distance) C4'-P energy: -12.692
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -16.494
flat angles P-C4'-P energy: -10.378
tors. eta vs tors. theta energy: -20.174
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -202.820397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.820397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.100998 (E_RNA)
where:
Base-Base interactions energy: -133.452
where: short stacking energy: -50.522
Base-Backbone interact. energy: -0.057
local terms energy: -69.591968
where:
bonds (distance) C4'-P energy: -14.384
bonds (distance) P-C4' energy: -21.590
flat angles C4'-P-C4' energy: -9.368
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -13.712
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -186.384971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.384971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.391454 (E_RNA)
where:
Base-Base interactions energy: -124.350
where: short stacking energy: -49.718
Base-Backbone interact. energy: -0.526
local terms energy: -63.623404
where:
bonds (distance) C4'-P energy: -13.193
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -10.081
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -8.689
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -203.353699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.353699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.866052 (E_RNA)
where:
Base-Base interactions energy: -134.131
where: short stacking energy: -52.359
Base-Backbone interact. energy: -0.797
local terms energy: -69.961860
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -14.624
tors. eta vs tors. theta energy: -12.141
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -86.870305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.870305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.838468 (E_RNA)
where:
Base-Base interactions energy: -56.431
where: short stacking energy: -35.645
Base-Backbone interact. energy: -0.510
local terms energy: -53.897094
where:
bonds (distance) C4'-P energy: -12.662
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -6.728
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -10.356
Dist. restrs. and SS energy: 23.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -106.355394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.355394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.238805 (E_RNA)
where:
Base-Base interactions energy: -70.600
where: short stacking energy: -30.792
Base-Backbone interact. energy: -0.244
local terms energy: -50.430261
where:
bonds (distance) C4'-P energy: -7.022
bonds (distance) P-C4' energy: -10.422
flat angles C4'-P-C4' energy: -15.259
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -7.533
Dist. restrs. and SS energy: 14.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -272.091815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.091815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.276103 (E_RNA)
where:
Base-Base interactions energy: -182.325
where: short stacking energy: -88.335
Base-Backbone interact. energy: -0.006
local terms energy: -89.944607
where:
bonds (distance) C4'-P energy: -15.590
bonds (distance) P-C4' energy: -14.527
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -25.484
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -196.558130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.558130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.079797 (E_RNA)
where:
Base-Base interactions energy: -123.104
where: short stacking energy: -44.912
Base-Backbone interact. energy: -0.756
local terms energy: -73.219312
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -16.111
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -10.546
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -232.814820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.814820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.329744 (E_RNA)
where:
Base-Base interactions energy: -157.177
where: short stacking energy: -71.646
Base-Backbone interact. energy: -0.006
local terms energy: -76.146483
where:
bonds (distance) C4'-P energy: -14.111
bonds (distance) P-C4' energy: -16.103
flat angles C4'-P-C4' energy: -15.045
flat angles P-C4'-P energy: -12.075
tors. eta vs tors. theta energy: -18.812
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -210.891151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.891151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.162714 (E_RNA)
where:
Base-Base interactions energy: -142.529
where: short stacking energy: -62.512
Base-Backbone interact. energy: -0.185
local terms energy: -68.826985
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: -10.707
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -13.647
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -184.364207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.364207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.488665 (E_RNA)
where:
Base-Base interactions energy: -125.475
where: short stacking energy: -50.335
Base-Backbone interact. energy: -1.576
local terms energy: -59.807536
where:
bonds (distance) C4'-P energy: -16.428
bonds (distance) P-C4' energy: -9.720
flat angles C4'-P-C4' energy: -11.977
flat angles P-C4'-P energy: -10.339
tors. eta vs tors. theta energy: -11.343
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -194.391291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.391291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.654503 (E_RNA)
where:
Base-Base interactions energy: -127.725
where: short stacking energy: -55.361
Base-Backbone interact. energy: -0.465
local terms energy: -66.465022
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -14.806
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -7.609
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -98.948450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.948450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.139984 (E_RNA)
where:
Base-Base interactions energy: -59.784
where: short stacking energy: -19.620
Base-Backbone interact. energy: -0.457
local terms energy: -51.543456
where:
bonds (distance) C4'-P energy: -9.969
bonds (distance) P-C4' energy: -10.010
flat angles C4'-P-C4' energy: -14.770
flat angles P-C4'-P energy: -13.901
tors. eta vs tors. theta energy: -2.893
Dist. restrs. and SS energy: 12.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -101.913619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.913619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.544663 (E_RNA)
where:
Base-Base interactions energy: -66.385
where: short stacking energy: -32.986
Base-Backbone interact. energy: 1.034
local terms energy: -51.248936
where:
bonds (distance) C4'-P energy: -9.640
bonds (distance) P-C4' energy: -13.215
flat angles C4'-P-C4' energy: -10.977
flat angles P-C4'-P energy: -6.716
tors. eta vs tors. theta energy: -10.701
Dist. restrs. and SS energy: 14.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -273.205926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.205926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.371795 (E_RNA)
where:
Base-Base interactions energy: -183.100
where: short stacking energy: -88.641
Base-Backbone interact. energy: -0.010
local terms energy: -91.494061
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -18.301
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -27.369
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -206.694956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.694956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.915387 (E_RNA)
where:
Base-Base interactions energy: -130.263
where: short stacking energy: -52.706
Base-Backbone interact. energy: -0.313
local terms energy: -76.339532
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -17.115
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -13.031
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -230.575334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.575334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.626733 (E_RNA)
where:
Base-Base interactions energy: -154.787
where: short stacking energy: -67.297
Base-Backbone interact. energy: -0.205
local terms energy: -75.635061
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -7.061
flat angles C4'-P-C4' energy: -20.135
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -20.305
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: 5
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -202.880652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.880652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.235389 (E_RNA)
where:
Base-Base interactions energy: -129.768
where: short stacking energy: -51.300
Base-Backbone interact. energy: -0.268
local terms energy: -73.198973
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -10.271
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -197.580227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.580227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.688081 (E_RNA)
where:
Base-Base interactions energy: -132.494
where: short stacking energy: -55.894
Base-Backbone interact. energy: -0.878
local terms energy: -65.969552
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -11.925
flat angles C4'-P-C4' energy: -13.895
flat angles P-C4'-P energy: -9.014
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -185.673837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.673837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.989616 (E_RNA)
where:
Base-Base interactions energy: -135.251
where: short stacking energy: -55.469
Base-Backbone interact. energy: -0.401
local terms energy: -51.329597
where:
bonds (distance) C4'-P energy: -9.408
bonds (distance) P-C4' energy: -12.925
flat angles C4'-P-C4' energy: -13.349
flat angles P-C4'-P energy: -8.487
tors. eta vs tors. theta energy: -7.161
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -119.576011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.576011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.153891 (E_RNA)
where:
Base-Base interactions energy: -69.486
where: short stacking energy: -29.392
Base-Backbone interact. energy: 1.722
local terms energy: -61.428748
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -4.095
Dist. restrs. and SS energy: 9.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -95.739814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.739814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.522790 (E_RNA)
where:
Base-Base interactions energy: -60.873
where: short stacking energy: -21.217
Base-Backbone interact. energy: -0.198
local terms energy: -46.451519
where:
bonds (distance) C4'-P energy: -6.601
bonds (distance) P-C4' energy: -12.651
flat angles C4'-P-C4' energy: -9.647
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -4.505
Dist. restrs. and SS energy: 11.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -266.170551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.170551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.463637 (E_RNA)
where:
Base-Base interactions energy: -183.020
where: short stacking energy: -86.063
Base-Backbone interact. energy: -0.004
local terms energy: -83.439146
where:
bonds (distance) C4'-P energy: -14.671
bonds (distance) P-C4' energy: -14.276
flat angles C4'-P-C4' energy: -19.398
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -27.283
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -235.500037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.513856 (E_RNA)
where:
Base-Base interactions energy: -155.689
where: short stacking energy: -66.002
Base-Backbone interact. energy: -0.144
local terms energy: -79.681169
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -12.942
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -10.960
tors. eta vs tors. theta energy: -22.387
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -204.826818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.826818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.150336 (E_RNA)
where:
Base-Base interactions energy: -139.632
where: short stacking energy: -56.593
Base-Backbone interact. energy: -0.275
local terms energy: -65.243053
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -9.984
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: -12.488
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: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -182.048860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.048860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.908711 (E_RNA)
where:
Base-Base interactions energy: -122.712
where: short stacking energy: -43.051
Base-Backbone interact. energy: -0.640
local terms energy: -60.556938
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -15.609
flat angles C4'-P-C4' energy: -14.273
flat angles P-C4'-P energy: -2.999
tors. eta vs tors. theta energy: -12.427
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -190.823651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.823651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.041016 (E_RNA)
where:
Base-Base interactions energy: -130.966
where: short stacking energy: -49.035
Base-Backbone interact. energy: -0.199
local terms energy: -59.875875
where:
bonds (distance) C4'-P energy: -12.974
bonds (distance) P-C4' energy: -13.595
flat angles C4'-P-C4' energy: -14.845
flat angles P-C4'-P energy: -7.620
tors. eta vs tors. theta energy: -10.842
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: 8
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -188.192680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.192680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.102378 (E_RNA)
where:
Base-Base interactions energy: -124.957
where: short stacking energy: -46.316
Base-Backbone interact. energy: -0.648
local terms energy: -66.593827
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -12.162
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -132.203048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.380510 (E_RNA)
where:
Base-Base interactions energy: -78.241
where: short stacking energy: -36.720
Base-Backbone interact. energy: -0.104
local terms energy: -62.350162
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -16.225
flat angles C4'-P-C4' energy: -11.255
flat angles P-C4'-P energy: -6.438
tors. eta vs tors. theta energy: -12.860
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -60.533109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.533109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.991404 (E_RNA)
where:
Base-Base interactions energy: -28.208
where: short stacking energy: -9.844
Base-Backbone interact. energy: -1.067
local terms energy: -48.716075
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -8.783
flat angles P-C4'-P energy: -9.907
tors. eta vs tors. theta energy: 2.399
Dist. restrs. and SS energy: 17.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -263.914619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.914619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.144967 (E_RNA)
where:
Base-Base interactions energy: -182.463
where: short stacking energy: -83.793
Base-Backbone interact. energy: -0.003
local terms energy: -83.679057
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -12.833
flat angles P-C4'-P energy: -11.485
tors. eta vs tors. theta energy: -24.643
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -245.820892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.820892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.858445 (E_RNA)
where:
Base-Base interactions energy: -162.895
where: short stacking energy: -66.407
Base-Backbone interact. energy: -0.078
local terms energy: -83.148499
where:
bonds (distance) C4'-P energy: -15.599
bonds (distance) P-C4' energy: -13.392
flat angles C4'-P-C4' energy: -18.530
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -24.286
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -210.303207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.303207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.916763 (E_RNA)
where:
Base-Base interactions energy: -137.019
where: short stacking energy: -55.737
Base-Backbone interact. energy: -0.019
local terms energy: -73.878360
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -14.197
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -17.340
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: 4, replica: 7
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -203.302652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.302652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.756082 (E_RNA)
where:
Base-Base interactions energy: -128.859
where: short stacking energy: -49.777
Base-Backbone interact. energy: -0.698
local terms energy: -75.198816
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -15.876
flat angles P-C4'-P energy: -11.555
tors. eta vs tors. theta energy: -15.124
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -190.189525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.189525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.443947 (E_RNA)
where:
Base-Base interactions energy: -121.252
where: short stacking energy: -41.427
Base-Backbone interact. energy: -0.205
local terms energy: -69.038814
where:
bonds (distance) C4'-P energy: -16.363
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -11.515
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -10.759
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -163.483944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.167207 (E_RNA)
where:
Base-Base interactions energy: -95.542
where: short stacking energy: -34.706
Base-Backbone interact. energy: -0.936
local terms energy: -69.793264
where:
bonds (distance) C4'-P energy: -15.644
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -16.673
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: -10.722
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -133.299376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.299376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.532482 (E_RNA)
where:
Base-Base interactions energy: -72.953
where: short stacking energy: -40.306
Base-Backbone interact. energy: -0.090
local terms energy: -69.489046
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -17.359
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -10.808
Dist. restrs. and SS energy: 9.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -78.956583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.956583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.312077 (E_RNA)
where:
Base-Base interactions energy: -55.506
where: short stacking energy: -17.817
Base-Backbone interact. energy: -0.328
local terms energy: -42.484657
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -14.607
flat angles C4'-P-C4' energy: -11.300
flat angles P-C4'-P energy: -0.892
tors. eta vs tors. theta energy: -1.770
Dist. restrs. and SS energy: 19.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -268.675446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.918654 (E_RNA)
where:
Base-Base interactions energy: -182.618
where: short stacking energy: -84.922
Base-Backbone interact. energy: -0.002
local terms energy: -86.298449
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -18.109
flat angles C4'-P-C4' energy: -14.363
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -24.391
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -216.427155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.427155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.163286 (E_RNA)
where:
Base-Base interactions energy: -142.226
where: short stacking energy: -50.115
Base-Backbone interact. energy: -0.216
local terms energy: -74.722089
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -19.416
flat angles C4'-P-C4' energy: -13.508
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -14.882
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -231.821687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.159949 (E_RNA)
where:
Base-Base interactions energy: -159.606
where: short stacking energy: -70.422
Base-Backbone interact. energy: 0.173
local terms energy: -72.776116
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -15.045
flat angles C4'-P-C4' energy: -9.900
flat angles P-C4'-P energy: -14.235
tors. eta vs tors. theta energy: -18.754
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -207.483244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.483244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.828184 (E_RNA)
where:
Base-Base interactions energy: -134.292
where: short stacking energy: -56.211
Base-Backbone interact. energy: -0.211
local terms energy: -73.324669
where:
bonds (distance) C4'-P energy: -16.297
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -12.931
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -14.138
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: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -182.472642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.472642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.394659 (E_RNA)
where:
Base-Base interactions energy: -125.865
where: short stacking energy: -50.256
Base-Backbone interact. energy: -1.457
local terms energy: -56.073103
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -10.602
flat angles C4'-P-C4' energy: -11.238
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -10.730
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -175.110223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.817269 (E_RNA)
where:
Base-Base interactions energy: -112.016
where: short stacking energy: -44.830
Base-Backbone interact. energy: -0.633
local terms energy: -66.527690
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -13.615
flat angles P-C4'-P energy: -8.227
tors. eta vs tors. theta energy: -11.110
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -136.437535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.437535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.506189 (E_RNA)
where:
Base-Base interactions energy: -89.446
where: short stacking energy: -32.519
Base-Backbone interact. energy: 1.546
local terms energy: -57.639390
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -17.701
flat angles C4'-P-C4' energy: -9.724
flat angles P-C4'-P energy: -4.941
tors. eta vs tors. theta energy: -9.122
Dist. restrs. and SS energy: 8.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -96.583921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.583921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.286111 (E_RNA)
where:
Base-Base interactions energy: -50.654
where: short stacking energy: -19.136
Base-Backbone interact. energy: -0.349
local terms energy: -55.312112
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -7.811
tors. eta vs tors. theta energy: -1.267
Dist. restrs. and SS energy: 9.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -280.644089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.644089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.760886 (E_RNA)
where:
Base-Base interactions energy: -188.540
where: short stacking energy: -88.884
Base-Backbone interact. energy: -0.001
local terms energy: -92.826925
where:
bonds (distance) C4'-P energy: -17.082
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -13.450
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -27.165
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -211.282221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.282221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.838593 (E_RNA)
where:
Base-Base interactions energy: -143.805
where: short stacking energy: -58.293
Base-Backbone interact. energy: -0.185
local terms energy: -67.848158
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -15.561
flat angles C4'-P-C4' energy: -12.287
flat angles P-C4'-P energy: -11.460
tors. eta vs tors. theta energy: -12.048
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: 3, replica: 5
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -210.073677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.551104 (E_RNA)
where:
Base-Base interactions energy: -147.975
where: short stacking energy: -58.760
Base-Backbone interact. energy: -0.198
local terms energy: -62.377646
where:
bonds (distance) C4'-P energy: -11.866
bonds (distance) P-C4' energy: -13.846
flat angles C4'-P-C4' energy: -15.096
flat angles P-C4'-P energy: -7.716
tors. eta vs tors. theta energy: -13.854
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -222.655325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.655325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.356243 (E_RNA)
where:
Base-Base interactions energy: -144.680
where: short stacking energy: -59.205
Base-Backbone interact. energy: -0.134
local terms energy: -78.541941
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -17.640
flat angles P-C4'-P energy: -8.561
tors. eta vs tors. theta energy: -19.108
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -193.469985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.469985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.949768 (E_RNA)
where:
Base-Base interactions energy: -129.207
where: short stacking energy: -44.897
Base-Backbone interact. energy: -1.177
local terms energy: -64.415311
where:
bonds (distance) C4'-P energy: -16.939
bonds (distance) P-C4' energy: -14.426
flat angles C4'-P-C4' energy: -11.819
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -10.420
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -177.714812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.714812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.912307 (E_RNA)
where:
Base-Base interactions energy: -113.749
where: short stacking energy: -41.697
Base-Backbone interact. energy: -0.488
local terms energy: -63.700540
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -14.983
flat angles C4'-P-C4' energy: -14.605
flat angles P-C4'-P energy: -12.195
tors. eta vs tors. theta energy: -7.945
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -148.101496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.101496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.388322 (E_RNA)
where:
Base-Base interactions energy: -93.795
where: short stacking energy: -41.018
Base-Backbone interact. energy: -0.011
local terms energy: -60.582279
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -12.747
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -7.299
Dist. restrs. and SS energy: 6.287 (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: 3
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -77.815537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.815537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.852874 (E_RNA)
where:
Base-Base interactions energy: -41.763
where: short stacking energy: -12.414
Base-Backbone interact. energy: -1.357
local terms energy: -43.732826
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -13.166
flat angles C4'-P-C4' energy: -12.348
flat angles P-C4'-P energy: -2.081
tors. eta vs tors. theta energy: -0.649
Dist. restrs. and SS energy: 9.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -264.641550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.767416 (E_RNA)
where:
Base-Base interactions energy: -177.907
where: short stacking energy: -85.032
Base-Backbone interact. energy: -0.001
local terms energy: -86.859431
where:
bonds (distance) C4'-P energy: -15.936
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -25.984
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -212.357979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.357979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.445713 (E_RNA)
where:
Base-Base interactions energy: -146.650
where: short stacking energy: -65.687
Base-Backbone interact. energy: -0.153
local terms energy: -66.642467
where:
bonds (distance) C4'-P energy: -14.098
bonds (distance) P-C4' energy: -8.912
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -14.511
Dist. restrs. and SS energy: 1.088 (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: 2
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -202.813812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.834655 (E_RNA)
where:
Base-Base interactions energy: -136.645
where: short stacking energy: -52.803
Base-Backbone interact. energy: 0.595
local terms energy: -66.784693
where:
bonds (distance) C4'-P energy: -15.606
bonds (distance) P-C4' energy: -14.045
flat angles C4'-P-C4' energy: -13.902
flat angles P-C4'-P energy: -11.199
tors. eta vs tors. theta energy: -12.032
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: 371
Temperature: 1.092857
Total energy: -199.729380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.729380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.779068 (E_RNA)
where:
Base-Base interactions energy: -131.913
where: short stacking energy: -51.369
Base-Backbone interact. energy: -0.654
local terms energy: -67.211613
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -14.326
flat angles P-C4'-P energy: -11.147
tors. eta vs tors. theta energy: -8.735
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: 371
Temperature: 1.157143
Total energy: -219.032589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.032589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.408968 (E_RNA)
where:
Base-Base interactions energy: -149.642
where: short stacking energy: -64.109
Base-Backbone interact. energy: -0.130
local terms energy: -69.672016
where:
bonds (distance) C4'-P energy: -16.272
bonds (distance) P-C4' energy: -10.374
flat angles C4'-P-C4' energy: -17.845
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: -19.067
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -151.075457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.075457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.141644 (E_RNA)
where:
Base-Base interactions energy: -99.710
where: short stacking energy: -32.483
Base-Backbone interact. energy: -0.005
local terms energy: -54.427102
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -15.611
flat angles C4'-P-C4' energy: -6.400
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -5.226
Dist. restrs. and SS energy: 3.066 (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: 8
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -165.670227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.670227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.332296 (E_RNA)
where:
Base-Base interactions energy: -107.523
where: short stacking energy: -36.448
Base-Backbone interact. energy: -0.695
local terms energy: -61.543908
where:
bonds (distance) C4'-P energy: -13.570
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -11.335
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -9.266
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -104.447152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.447152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.260919 (E_RNA)
where:
Base-Base interactions energy: -70.587
where: short stacking energy: -15.950
Base-Backbone interact. energy: -0.136
local terms energy: -42.538356
where:
bonds (distance) C4'-P energy: -10.779
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -13.802
flat angles P-C4'-P energy: -0.316
tors. eta vs tors. theta energy: 0.928
Dist. restrs. and SS energy: 8.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -275.611547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.851981 (E_RNA)
where:
Base-Base interactions energy: -184.934
where: short stacking energy: -88.267
Base-Backbone interact. energy: -0.003
local terms energy: -90.915626
where:
bonds (distance) C4'-P energy: -13.959
bonds (distance) P-C4' energy: -18.371
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -12.430
tors. eta vs tors. theta energy: -28.319
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -214.500269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.500269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.938252 (E_RNA)
where:
Base-Base interactions energy: -140.072
where: short stacking energy: -58.252
Base-Backbone interact. energy: -0.049
local terms energy: -75.425494
where:
bonds (distance) C4'-P energy: -12.171
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -7.810
tors. eta vs tors. theta energy: -16.778
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -206.738747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.738747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.747426 (E_RNA)
where:
Base-Base interactions energy: -138.916
where: short stacking energy: -52.554
Base-Backbone interact. energy: -0.504
local terms energy: -67.326766
where:
bonds (distance) C4'-P energy: -14.286
bonds (distance) P-C4' energy: -17.912
flat angles C4'-P-C4' energy: -12.748
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -11.206
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: 372
Temperature: 1.092857
Total energy: -198.568940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.908059 (E_RNA)
where:
Base-Base interactions energy: -127.159
where: short stacking energy: -49.731
Base-Backbone interact. energy: -0.315
local terms energy: -71.434368
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -9.699
tors. eta vs tors. theta energy: -12.109
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -214.835268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.835268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.854599 (E_RNA)
where:
Base-Base interactions energy: -142.895
where: short stacking energy: -61.325
Base-Backbone interact. energy: -0.132
local terms energy: -72.827952
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -16.020
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -17.546
Dist. restrs. and SS energy: 1.019 (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: 6
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -156.760361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.760361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.997631 (E_RNA)
where:
Base-Base interactions energy: -101.550
where: short stacking energy: -37.913
Base-Backbone interact. energy: 0.167
local terms energy: -60.615259
where:
bonds (distance) C4'-P energy: -10.535
bonds (distance) P-C4' energy: -17.255
flat angles C4'-P-C4' energy: -11.264
flat angles P-C4'-P energy: -7.059
tors. eta vs tors. theta energy: -14.503
Dist. restrs. and SS energy: 5.237 (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: 372
Temperature: 1.285714
Total energy: -140.168113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.168113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.863210 (E_RNA)
where:
Base-Base interactions energy: -96.621
where: short stacking energy: -34.464
Base-Backbone interact. energy: 0.053
local terms energy: -47.198505
where:
bonds (distance) C4'-P energy: -8.638
bonds (distance) P-C4' energy: -15.125
flat angles C4'-P-C4' energy: -10.478
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -0.717
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -107.646071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.931151 (E_RNA)
where:
Base-Base interactions energy: -61.571
where: short stacking energy: -29.636
Base-Backbone interact. energy: -0.257
local terms energy: -57.103361
where:
bonds (distance) C4'-P energy: -12.973
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -11.747
flat angles P-C4'-P energy: -5.789
tors. eta vs tors. theta energy: -8.332
Dist. restrs. and SS energy: 11.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -268.850040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.850040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.940695 (E_RNA)
where:
Base-Base interactions energy: -182.369
where: short stacking energy: -83.977
Base-Backbone interact. energy: -0.018
local terms energy: -86.553667
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -23.788
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: 7
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -213.659373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.659373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.741841 (E_RNA)
where:
Base-Base interactions energy: -146.826
where: short stacking energy: -58.466
Base-Backbone interact. energy: 1.546
local terms energy: -68.461793
where:
bonds (distance) C4'-P energy: -11.826
bonds (distance) P-C4' energy: -13.320
flat angles C4'-P-C4' energy: -18.998
flat angles P-C4'-P energy: -12.607
tors. eta vs tors. theta energy: -11.711
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: 5
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -199.339279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.339279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.883169 (E_RNA)
where:
Base-Base interactions energy: -135.287
where: short stacking energy: -54.021
Base-Backbone interact. energy: 1.298
local terms energy: -65.893462
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -17.160
flat angles P-C4'-P energy: -9.162
tors. eta vs tors. theta energy: -8.354
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -213.118736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.118736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.574697 (E_RNA)
where:
Base-Base interactions energy: -138.864
where: short stacking energy: -54.338
Base-Backbone interact. energy: -0.405
local terms energy: -76.334639
where:
bonds (distance) C4'-P energy: -12.099
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -18.734
flat angles P-C4'-P energy: -8.920
tors. eta vs tors. theta energy: -19.188
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -209.686530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.686530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.894280 (E_RNA)
where:
Base-Base interactions energy: -137.108
where: short stacking energy: -55.402
Base-Backbone interact. energy: -0.094
local terms energy: -72.692606
where:
bonds (distance) C4'-P energy: -16.100
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -14.182
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -13.596
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -160.378501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.378501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.869981 (E_RNA)
where:
Base-Base interactions energy: -98.726
where: short stacking energy: -40.024
Base-Backbone interact. energy: -0.547
local terms energy: -63.597434
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -11.153
flat angles C4'-P-C4' energy: -16.825
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -9.102
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -180.996873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.996873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.186347 (E_RNA)
where:
Base-Base interactions energy: -114.700
where: short stacking energy: -43.364
Base-Backbone interact. energy: -0.446
local terms energy: -70.039703
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -14.957
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -9.853
tors. eta vs tors. theta energy: -13.859
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -93.298677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.298677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.171550 (E_RNA)
where:
Base-Base interactions energy: -64.565
where: short stacking energy: -32.276
Base-Backbone interact. energy: 2.042
local terms energy: -45.648600
where:
bonds (distance) C4'-P energy: -10.278
bonds (distance) P-C4' energy: -16.031
flat angles C4'-P-C4' energy: -12.337
flat angles P-C4'-P energy: -4.318
tors. eta vs tors. theta energy: -2.685
Dist. restrs. and SS energy: 14.873 (S_DIST_RNA)
chem. 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: -273.084228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.084228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.421593 (E_RNA)
where:
Base-Base interactions energy: -183.782
where: short stacking energy: -86.989
Base-Backbone interact. energy: -0.006
local terms energy: -89.633657
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -16.999
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -9.618
tors. eta vs tors. theta energy: -27.062
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -201.413382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.413382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.733507 (E_RNA)
where:
Base-Base interactions energy: -127.283
where: short stacking energy: -53.741
Base-Backbone interact. energy: -0.488
local terms energy: -74.963174
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -13.300
Dist. restrs. and SS energy: 1.320 (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: 4
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -214.580813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.580813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.958864 (E_RNA)
where:
Base-Base interactions energy: -143.867
where: short stacking energy: -54.199
Base-Backbone interact. energy: 0.936
local terms energy: -73.069681
where:
bonds (distance) C4'-P energy: -14.166
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -18.857
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -11.581
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -205.974727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.974727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.099347 (E_RNA)
where:
Base-Base interactions energy: -134.639
where: short stacking energy: -53.850
Base-Backbone interact. energy: -0.104
local terms energy: -72.019827
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -18.566
flat angles C4'-P-C4' energy: -13.138
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -11.207
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -157.906146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.906146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.644025 (E_RNA)
where:
Base-Base interactions energy: -110.228
where: short stacking energy: -37.761
Base-Backbone interact. energy: -1.160
local terms energy: -48.255985
where:
bonds (distance) C4'-P energy: -11.269
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -6.372
flat angles P-C4'-P energy: -9.702
tors. eta vs tors. theta energy: -5.566
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -189.412061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.412061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.862156 (E_RNA)
where:
Base-Base interactions energy: -133.511
where: short stacking energy: -52.317
Base-Backbone interact. energy: 0.513
local terms energy: -57.864280
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -9.715
flat angles C4'-P-C4' energy: -13.645
flat angles P-C4'-P energy: -4.801
tors. eta vs tors. theta energy: -15.144
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -185.396640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.396640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.630513 (E_RNA)
where:
Base-Base interactions energy: -124.360
where: short stacking energy: -44.757
Base-Backbone interact. energy: 1.353
local terms energy: -65.624082
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -9.437
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -14.120
Dist. restrs. and SS energy: 3.234 (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: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -98.780027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.780027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.112146 (E_RNA)
where:
Base-Base interactions energy: -59.125
where: short stacking energy: -34.188
Base-Backbone interact. energy: 0.615
local terms energy: -60.602498
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -14.467
flat angles C4'-P-C4' energy: -16.589
flat angles P-C4'-P energy: -6.606
tors. eta vs tors. theta energy: -8.336
Dist. restrs. and SS energy: 20.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -280.812668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.812668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.998336 (E_RNA)
where:
Base-Base interactions energy: -185.285
where: short stacking energy: -88.112
Base-Backbone interact. energy: -0.000
local terms energy: -95.712946
where:
bonds (distance) C4'-P energy: -16.058
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -18.242
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -26.155
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: 4
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -231.495927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.495927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.537364 (E_RNA)
where:
Base-Base interactions energy: -149.675
where: short stacking energy: -64.678
Base-Backbone interact. energy: -0.116
local terms energy: -84.265516
where:
bonds (distance) C4'-P energy: -16.135
bonds (distance) P-C4' energy: -18.812
flat angles C4'-P-C4' energy: -19.693
flat angles P-C4'-P energy: -12.724
tors. eta vs tors. theta energy: -16.902
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -199.185939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.185939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.829204 (E_RNA)
where:
Base-Base interactions energy: -126.486
where: short stacking energy: -49.612
Base-Backbone interact. energy: -2.298
local terms energy: -72.045416
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -13.540
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -11.133
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -213.906389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.906389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.599764 (E_RNA)
where:
Base-Base interactions energy: -133.958
where: short stacking energy: -57.638
Base-Backbone interact. energy: -0.023
local terms energy: -80.618803
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -15.635
flat angles C4'-P-C4' energy: -16.061
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -16.909
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -161.257900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.257900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.086539 (E_RNA)
where:
Base-Base interactions energy: -110.908
where: short stacking energy: -35.774
Base-Backbone interact. energy: -1.001
local terms energy: -54.077112
where:
bonds (distance) C4'-P energy: -12.181
bonds (distance) P-C4' energy: -18.457
flat angles C4'-P-C4' energy: -7.882
flat angles P-C4'-P energy: -10.601
tors. eta vs tors. theta energy: -4.955
Dist. restrs. and SS energy: 3.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -163.939257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.939257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.257310 (E_RNA)
where:
Base-Base interactions energy: -104.689
where: short stacking energy: -47.537
Base-Backbone interact. energy: 3.544
local terms energy: -68.112791
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -12.252
flat angles P-C4'-P energy: -9.188
tors. eta vs tors. theta energy: -12.675
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -198.729724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.463035 (E_RNA)
where:
Base-Base interactions energy: -129.995
where: short stacking energy: -49.669
Base-Backbone interact. energy: -0.402
local terms energy: -69.065600
where:
bonds (distance) C4'-P energy: -13.250
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -10.847
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -14.448
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -115.111089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.554079 (E_RNA)
where:
Base-Base interactions energy: -78.789
where: short stacking energy: -25.236
Base-Backbone interact. energy: 1.330
local terms energy: -46.095273
where:
bonds (distance) C4'-P energy: -11.051
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -11.581
flat angles P-C4'-P energy: -1.698
tors. eta vs tors. theta energy: -2.910
Dist. restrs. and SS energy: 8.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -271.575652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.575652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.575652 (E_RNA)
where:
Base-Base interactions energy: -182.297
where: short stacking energy: -88.707
Base-Backbone interact. energy: -0.031
local terms energy: -89.247767
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -12.539
flat angles C4'-P-C4' energy: -17.239
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -28.368
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -232.745684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.745684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.965366 (E_RNA)
where:
Base-Base interactions energy: -157.125
where: short stacking energy: -62.644
Base-Backbone interact. energy: -0.145
local terms energy: -76.232497
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -11.184
flat angles C4'-P-C4' energy: -17.890
flat angles P-C4'-P energy: -12.090
tors. eta vs tors. theta energy: -15.729
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -207.396706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.396706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.872722 (E_RNA)
where:
Base-Base interactions energy: -138.002
where: short stacking energy: -63.877
Base-Backbone interact. energy: -0.012
local terms energy: -69.858648
where:
bonds (distance) C4'-P energy: -12.576
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -9.649
tors. eta vs tors. theta energy: -13.283
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: 4, replica: 7
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -196.983104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.983104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.739338 (E_RNA)
where:
Base-Base interactions energy: -136.447
where: short stacking energy: -53.388
Base-Backbone interact. energy: -1.674
local terms energy: -59.618335
where:
bonds (distance) C4'-P energy: -4.516
bonds (distance) P-C4' energy: -18.039
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: -11.300
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -172.154278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.154278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.909558 (E_RNA)
where:
Base-Base interactions energy: -111.302
where: short stacking energy: -52.938
Base-Backbone interact. energy: 1.199
local terms energy: -69.806552
where:
bonds (distance) C4'-P energy: -10.748
bonds (distance) P-C4' energy: -14.082
flat angles C4'-P-C4' energy: -16.886
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -12.575
Dist. restrs. and SS energy: 7.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -154.538355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.538355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.912671 (E_RNA)
where:
Base-Base interactions energy: -91.268
where: short stacking energy: -35.215
Base-Backbone interact. energy: -0.862
local terms energy: -66.637438
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -12.849
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: -6.947
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -183.523081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.523081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.889585 (E_RNA)
where:
Base-Base interactions energy: -122.954
where: short stacking energy: -45.090
Base-Backbone interact. energy: -0.502
local terms energy: -61.434145
where:
bonds (distance) C4'-P energy: -11.831
bonds (distance) P-C4' energy: -14.309
flat angles C4'-P-C4' energy: -16.392
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: -11.258
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -121.367682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.367682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.531123 (E_RNA)
where:
Base-Base interactions energy: -73.248
where: short stacking energy: -33.992
Base-Backbone interact. energy: -0.177
local terms energy: -57.299417
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -7.992
flat angles C4'-P-C4' energy: -15.527
flat angles P-C4'-P energy: -13.036
tors. eta vs tors. theta energy: -5.999
Dist. restrs. and SS energy: 9.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -269.391894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.391894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.408294 (E_RNA)
where:
Base-Base interactions energy: -184.027
where: short stacking energy: -87.830
Base-Backbone interact. energy: -0.010
local terms energy: -85.371686
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -16.223
flat angles P-C4'-P energy: -9.811
tors. eta vs tors. theta energy: -27.132
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: 377
Temperature: 0.964286
Total energy: -226.675576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.675576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.134214 (E_RNA)
where:
Base-Base interactions energy: -155.457
where: short stacking energy: -71.900
Base-Backbone interact. energy: -0.221
local terms energy: -71.456234
where:
bonds (distance) C4'-P energy: -14.450
bonds (distance) P-C4' energy: -12.599
flat angles C4'-P-C4' energy: -11.137
flat angles P-C4'-P energy: -11.647
tors. eta vs tors. theta energy: -21.623
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -204.477681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.477681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.031611 (E_RNA)
where:
Base-Base interactions energy: -130.687
where: short stacking energy: -53.628
Base-Backbone interact. energy: -0.057
local terms energy: -75.287349
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -17.559
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -14.633
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -188.946504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.946504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.183707 (E_RNA)
where:
Base-Base interactions energy: -130.864
where: short stacking energy: -48.465
Base-Backbone interact. energy: -0.180
local terms energy: -61.140458
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -14.017
flat angles P-C4'-P energy: -7.996
tors. eta vs tors. theta energy: -10.251
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -200.799993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.799993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.269600 (E_RNA)
where:
Base-Base interactions energy: -129.119
where: short stacking energy: -52.212
Base-Backbone interact. energy: -1.204
local terms energy: -70.946623
where:
bonds (distance) C4'-P energy: -17.809
bonds (distance) P-C4' energy: -13.260
flat angles C4'-P-C4' energy: -14.858
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -14.693
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -187.965801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.965801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.950729 (E_RNA)
where:
Base-Base interactions energy: -125.821
where: short stacking energy: -52.554
Base-Backbone interact. energy: -0.163
local terms energy: -63.967618
where:
bonds (distance) C4'-P energy: -13.997
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -15.834
flat angles P-C4'-P energy: -4.743
tors. eta vs tors. theta energy: -12.154
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -161.094656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.094656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.216439 (E_RNA)
where:
Base-Base interactions energy: -112.565
where: short stacking energy: -39.531
Base-Backbone interact. energy: -0.865
local terms energy: -52.473895
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -12.211
flat angles C4'-P-C4' energy: -10.322
flat angles P-C4'-P energy: -1.866
tors. eta vs tors. theta energy: -11.319
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -113.486267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.486267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.509607 (E_RNA)
where:
Base-Base interactions energy: -81.714
where: short stacking energy: -23.656
Base-Backbone interact. energy: 0.184
local terms energy: -35.979625
where:
bonds (distance) C4'-P energy: -5.693
bonds (distance) P-C4' energy: -15.014
flat angles C4'-P-C4' energy: -12.255
flat angles P-C4'-P energy: -3.981
tors. eta vs tors. theta energy: 0.963
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -261.901447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.901447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.478799 (E_RNA)
where:
Base-Base interactions energy: -176.087
where: short stacking energy: -84.792
Base-Backbone interact. energy: -0.008
local terms energy: -86.383939
where:
bonds (distance) C4'-P energy: -12.293
bonds (distance) P-C4' energy: -17.175
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -25.586
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: 2, replica: 4
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -233.648242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.648242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.743987 (E_RNA)
where:
Base-Base interactions energy: -158.882
where: short stacking energy: -73.073
Base-Backbone interact. energy: 0.112
local terms energy: -75.973975
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -11.722
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -20.616
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -204.697129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.697129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.304052 (E_RNA)
where:
Base-Base interactions energy: -132.743
where: short stacking energy: -50.819
Base-Backbone interact. energy: -0.396
local terms energy: -76.165101
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -14.264
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -205.315847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.315847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.884758 (E_RNA)
where:
Base-Base interactions energy: -138.928
where: short stacking energy: -59.318
Base-Backbone interact. energy: -0.164
local terms energy: -67.153381
where:
bonds (distance) C4'-P energy: -8.228
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -12.919
tors. eta vs tors. theta energy: -13.450
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -189.119753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.946200 (E_RNA)
where:
Base-Base interactions energy: -125.804
where: short stacking energy: -50.837
Base-Backbone interact. energy: -0.327
local terms energy: -64.815157
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -12.760
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -155.410662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.814785 (E_RNA)
where:
Base-Base interactions energy: -105.985
where: short stacking energy: -34.799
Base-Backbone interact. energy: 3.321
local terms energy: -54.150321
where:
bonds (distance) C4'-P energy: -11.738
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -10.532
flat angles P-C4'-P energy: -7.939
tors. eta vs tors. theta energy: -6.025
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -160.047957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.047957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.115749 (E_RNA)
where:
Base-Base interactions energy: -103.804
where: short stacking energy: -37.025
Base-Backbone interact. energy: -1.771
local terms energy: -58.540320
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -10.959
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -9.705
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -115.109593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.109593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.314684 (E_RNA)
where:
Base-Base interactions energy: -82.864
where: short stacking energy: -36.640
Base-Backbone interact. energy: -0.305
local terms energy: -44.145540
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -10.291
flat angles C4'-P-C4' energy: -8.477
flat angles P-C4'-P energy: -5.709
tors. eta vs tors. theta energy: -3.844
Dist. restrs. and SS energy: 12.205 (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: 379
Temperature: 0.900000
Total energy: -268.095708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.095708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.530057 (E_RNA)
where:
Base-Base interactions energy: -179.299
where: short stacking energy: -83.073
Base-Backbone interact. energy: -0.000
local terms energy: -89.230190
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -25.271
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -225.285270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.285270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.301937 (E_RNA)
where:
Base-Base interactions energy: -154.110
where: short stacking energy: -63.548
Base-Backbone interact. energy: -0.159
local terms energy: -71.032640
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -10.988
flat angles C4'-P-C4' energy: -15.613
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -15.808
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: 379
Temperature: 1.028571
Total energy: -210.941056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.941056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.030772 (E_RNA)
where:
Base-Base interactions energy: -137.758
where: short stacking energy: -61.990
Base-Backbone interact. energy: -0.056
local terms energy: -75.216440
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -16.452
Dist. restrs. and SS energy: 2.090 (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: 379
Temperature: 1.092857
Total energy: -189.528467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.528467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.965746 (E_RNA)
where:
Base-Base interactions energy: -124.725
where: short stacking energy: -51.154
Base-Backbone interact. energy: 3.303
local terms energy: -68.543768
where:
bonds (distance) C4'-P energy: -15.471
bonds (distance) P-C4' energy: -17.454
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -10.028
tors. eta vs tors. theta energy: -12.356
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: 5, replica: 5
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -200.703229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.703229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.013069 (E_RNA)
where:
Base-Base interactions energy: -137.334
where: short stacking energy: -59.318
Base-Backbone interact. energy: -0.261
local terms energy: -64.321883
where:
bonds (distance) C4'-P energy: -10.701
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -15.214
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -12.752
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -164.740860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.740860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.137755 (E_RNA)
where:
Base-Base interactions energy: -111.297
where: short stacking energy: -47.099
Base-Backbone interact. energy: -0.761
local terms energy: -58.063713
where:
bonds (distance) C4'-P energy: -12.427
bonds (distance) P-C4' energy: -16.318
flat angles C4'-P-C4' energy: -13.273
flat angles P-C4'-P energy: -7.833
tors. eta vs tors. theta energy: -8.213
Dist. restrs. and SS energy: 4.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -160.752352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.752352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.851541 (E_RNA)
where:
Base-Base interactions energy: -107.935
where: short stacking energy: -31.279
Base-Backbone interact. energy: -2.519
local terms energy: -50.398027
where:
bonds (distance) C4'-P energy: -8.587
bonds (distance) P-C4' energy: -12.578
flat angles C4'-P-C4' energy: -15.060
flat angles P-C4'-P energy: -8.204
tors. eta vs tors. theta energy: -5.969
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: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -126.590819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.590819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.392300 (E_RNA)
where:
Base-Base interactions energy: -83.127
where: short stacking energy: -33.787
Base-Backbone interact. energy: 0.141
local terms energy: -53.405600
where:
bonds (distance) C4'-P energy: -10.836
bonds (distance) P-C4' energy: -14.731
flat angles C4'-P-C4' energy: -9.076
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -9.121
Dist. restrs. and SS energy: 9.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -234.656610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.656610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.144491 (E_RNA)
where:
Base-Base interactions energy: -161.228
where: short stacking energy: -66.712
Base-Backbone interact. energy: -0.175
local terms energy: -73.741200
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -16.152
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -16.241
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -262.846478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.846478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.146514 (E_RNA)
where:
Base-Base interactions energy: -173.980
where: short stacking energy: -85.482
Base-Backbone interact. energy: -0.001
local terms energy: -89.165151
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -14.452
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -25.786
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: 6
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -201.346929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.346929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.010321 (E_RNA)
where:
Base-Base interactions energy: -127.685
where: short stacking energy: -59.176
Base-Backbone interact. energy: -0.063
local terms energy: -76.262127
where:
bonds (distance) C4'-P energy: -12.483
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -8.727
tors. eta vs tors. theta energy: -16.816
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -183.469643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.469643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.605113 (E_RNA)
where:
Base-Base interactions energy: -116.494
where: short stacking energy: -43.447
Base-Backbone interact. energy: -0.196
local terms energy: -68.915164
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -17.744
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -9.367
Dist. restrs. and SS energy: 2.135 (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: 380
Temperature: 1.157143
Total energy: -202.397629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.397629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.840058 (E_RNA)
where:
Base-Base interactions energy: -139.356
where: short stacking energy: -54.728
Base-Backbone interact. energy: -0.303
local terms energy: -63.180798
where:
bonds (distance) C4'-P energy: -9.737
bonds (distance) P-C4' energy: -15.381
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -7.166
tors. eta vs tors. theta energy: -17.198
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -162.540284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.540284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.428925 (E_RNA)
where:
Base-Base interactions energy: -103.048
where: short stacking energy: -34.753
Base-Backbone interact. energy: -0.765
local terms energy: -60.818323
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -15.456
flat angles C4'-P-C4' energy: -13.315
flat angles P-C4'-P energy: -7.872
tors. eta vs tors. theta energy: -7.042
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -167.727756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.727756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.882825 (E_RNA)
where:
Base-Base interactions energy: -109.521
where: short stacking energy: -33.833
Base-Backbone interact. energy: -0.994
local terms energy: -59.366886
where:
bonds (distance) C4'-P energy: -9.942
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -9.580
tors. eta vs tors. theta energy: -5.192
Dist. restrs. and SS energy: 2.155 (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: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -111.571332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.571332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.306964 (E_RNA)
where:
Base-Base interactions energy: -72.745
where: short stacking energy: -29.804
Base-Backbone interact. energy: 2.021
local terms energy: -49.582363
where:
bonds (distance) C4'-P energy: -12.529
bonds (distance) P-C4' energy: -13.517
flat angles C4'-P-C4' energy: -7.973
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -5.794
Dist. restrs. and SS energy: 8.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -234.557178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.557178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.669179 (E_RNA)
where:
Base-Base interactions energy: -154.601
where: short stacking energy: -68.834
Base-Backbone interact. energy: -0.191
local terms energy: -80.012379
where:
bonds (distance) C4'-P energy: -13.301
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -18.497
flat angles P-C4'-P energy: -9.705
tors. eta vs tors. theta energy: -18.446
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -268.338118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.338118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.494045 (E_RNA)
where:
Base-Base interactions energy: -180.166
where: short stacking energy: -87.996
Base-Backbone interact. energy: -0.001
local terms energy: -88.327603
where:
bonds (distance) C4'-P energy: -16.876
bonds (distance) P-C4' energy: -12.979
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -24.758
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: 381
Temperature: 1.028571
Total energy: -202.878409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.878409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.851896 (E_RNA)
where:
Base-Base interactions energy: -138.078
where: short stacking energy: -61.231
Base-Backbone interact. energy: -0.023
local terms energy: -66.688478
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -13.280
flat angles C4'-P-C4' energy: -15.949
flat angles P-C4'-P energy: -8.839
tors. eta vs tors. theta energy: -14.733
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -213.178561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.178561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.570180 (E_RNA)
where:
Base-Base interactions energy: -137.208
where: short stacking energy: -58.730
Base-Backbone interact. energy: -0.126
local terms energy: -76.235890
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -18.677
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -15.370
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -176.171779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.171779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.860958 (E_RNA)
where:
Base-Base interactions energy: -112.725
where: short stacking energy: -45.417
Base-Backbone interact. energy: -0.236
local terms energy: -65.900466
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -11.147
flat angles P-C4'-P energy: -12.905
tors. eta vs tors. theta energy: -10.033
Dist. restrs. and SS energy: 2.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -154.435012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.435012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.011366 (E_RNA)
where:
Base-Base interactions energy: -93.409
where: short stacking energy: -34.966
Base-Backbone interact. energy: -0.750
local terms energy: -62.852355
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -14.019
flat angles P-C4'-P energy: -7.759
tors. eta vs tors. theta energy: -5.964
Dist. restrs. and SS energy: 2.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -143.486170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.486170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.909988 (E_RNA)
where:
Base-Base interactions energy: -82.139
where: short stacking energy: -22.580
Base-Backbone interact. energy: -1.611
local terms energy: -64.377982
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -7.473
tors. eta vs tors. theta energy: -5.107
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -101.772339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.772339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.785517 (E_RNA)
where:
Base-Base interactions energy: -64.729
where: short stacking energy: -35.603
Base-Backbone interact. energy: -0.257
local terms energy: -51.799933
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -9.836
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -4.544
Dist. restrs. and SS energy: 15.013 (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: 382
Temperature: 0.900000
Total energy: -271.160403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.298563 (E_RNA)
where:
Base-Base interactions energy: -186.522
where: short stacking energy: -87.447
Base-Backbone interact. energy: -0.000
local terms energy: -84.775955
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -12.568
flat angles C4'-P-C4' energy: -17.831
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -26.562
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -235.278052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.278052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.634398 (E_RNA)
where:
Base-Base interactions energy: -153.879
where: short stacking energy: -66.870
Base-Backbone interact. energy: -0.097
local terms energy: -81.658359
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -16.511
flat angles C4'-P-C4' energy: -14.160
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -20.534
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: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -205.379091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.435068 (E_RNA)
where:
Base-Base interactions energy: -130.889
where: short stacking energy: -63.386
Base-Backbone interact. energy: -0.100
local terms energy: -75.446033
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -16.519
flat angles C4'-P-C4' energy: -14.545
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -15.475
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -195.995952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.995952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.516563 (E_RNA)
where:
Base-Base interactions energy: -135.558
where: short stacking energy: -54.240
Base-Backbone interact. energy: -0.151
local terms energy: -60.807944
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -7.248
flat angles C4'-P-C4' energy: -11.205
flat angles P-C4'-P energy: -13.167
tors. eta vs tors. theta energy: -12.563
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: 5, replica: 7
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -182.315089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.315089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.876616 (E_RNA)
where:
Base-Base interactions energy: -116.022
where: short stacking energy: -43.975
Base-Backbone interact. energy: -1.043
local terms energy: -67.811217
where:
bonds (distance) C4'-P energy: -16.760
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -13.213
flat angles P-C4'-P energy: -9.243
tors. eta vs tors. theta energy: -12.253
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -181.817301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.817301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.663727 (E_RNA)
where:
Base-Base interactions energy: -124.895
where: short stacking energy: -51.645
Base-Backbone interact. energy: -0.387
local terms energy: -58.382089
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -10.780
flat angles P-C4'-P energy: -4.760
tors. eta vs tors. theta energy: -10.878
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -152.576254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.576254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.527098 (E_RNA)
where:
Base-Base interactions energy: -105.975
where: short stacking energy: -36.461
Base-Backbone interact. energy: -0.375
local terms energy: -50.367489
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -6.886
flat angles C4'-P-C4' energy: -12.058
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: -8.401
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -87.100834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.100834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.615380 (E_RNA)
where:
Base-Base interactions energy: -48.896
where: short stacking energy: -14.015
Base-Backbone interact. energy: -1.073
local terms energy: -48.193864
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -11.244
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -4.709
tors. eta vs tors. theta energy: -2.849
Dist. restrs. and SS energy: 10.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -274.408475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.408475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.590016 (E_RNA)
where:
Base-Base interactions energy: -181.093
where: short stacking energy: -87.058
Base-Backbone interact. energy: -0.000
local terms energy: -93.497035
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -18.976
flat angles C4'-P-C4' energy: -17.024
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -25.437
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -220.078973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.333098 (E_RNA)
where:
Base-Base interactions energy: -144.690
where: short stacking energy: -60.366
Base-Backbone interact. energy: -0.019
local terms energy: -77.982204
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -15.932
flat angles C4'-P-C4' energy: -13.102
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -19.754
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -221.810922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.810922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.559526 (E_RNA)
where:
Base-Base interactions energy: -142.006
where: short stacking energy: -57.980
Base-Backbone interact. energy: -0.122
local terms energy: -82.083791
where:
bonds (distance) C4'-P energy: -15.023
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -16.041
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: -20.568
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -204.111670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.518467 (E_RNA)
where:
Base-Base interactions energy: -131.913
where: short stacking energy: -57.804
Base-Backbone interact. energy: -0.173
local terms energy: -72.432002
where:
bonds (distance) C4'-P energy: -15.329
bonds (distance) P-C4' energy: -17.288
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -6.875
tors. eta vs tors. theta energy: -16.153
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: 7
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -179.817171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.817171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.997088 (E_RNA)
where:
Base-Base interactions energy: -120.488
where: short stacking energy: -45.802
Base-Backbone interact. energy: -0.510
local terms energy: -59.999238
where:
bonds (distance) C4'-P energy: -10.496
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -10.175
tors. eta vs tors. theta energy: -9.538
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -175.294285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.294285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.661773 (E_RNA)
where:
Base-Base interactions energy: -127.941
where: short stacking energy: -48.297
Base-Backbone interact. energy: -0.057
local terms energy: -49.663978
where:
bonds (distance) C4'-P energy: -7.891
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -14.099
flat angles P-C4'-P energy: -2.529
tors. eta vs tors. theta energy: -8.719
Dist. restrs. and SS energy: 2.367 (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: 8
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -156.750202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.750202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.725981 (E_RNA)
where:
Base-Base interactions energy: -111.414
where: short stacking energy: -43.854
Base-Backbone interact. energy: -0.025
local terms energy: -49.925825
where:
bonds (distance) C4'-P energy: -12.513
bonds (distance) P-C4' energy: -9.574
flat angles C4'-P-C4' energy: -13.538
flat angles P-C4'-P energy: -4.759
tors. eta vs tors. theta energy: -9.541
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -90.611898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.611898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.057477 (E_RNA)
where:
Base-Base interactions energy: -49.128
where: short stacking energy: -19.633
Base-Backbone interact. energy: -0.179
local terms energy: -53.750654
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -10.661
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: 1.795
Dist. restrs. and SS energy: 12.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -275.850931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.850931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.077027 (E_RNA)
where:
Base-Base interactions energy: -183.967
where: short stacking energy: -87.848
Base-Backbone interact. energy: -0.001
local terms energy: -92.160202
where:
bonds (distance) C4'-P energy: -16.424
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -17.012
flat angles P-C4'-P energy: -14.323
tors. eta vs tors. theta energy: -25.968
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -211.337034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.936280 (E_RNA)
where:
Base-Base interactions energy: -139.845
where: short stacking energy: -58.200
Base-Backbone interact. energy: -0.070
local terms energy: -73.645350
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -15.662
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -15.946
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -209.229677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.229677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.403558 (E_RNA)
where:
Base-Base interactions energy: -131.091
where: short stacking energy: -53.819
Base-Backbone interact. energy: -0.534
local terms energy: -77.778962
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -15.702
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -209.685744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.685744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.959175 (E_RNA)
where:
Base-Base interactions energy: -138.767
where: short stacking energy: -59.729
Base-Backbone interact. energy: -0.197
local terms energy: -71.680032
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -12.086
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -15.394
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -153.686315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.168692 (E_RNA)
where:
Base-Base interactions energy: -101.248
where: short stacking energy: -38.203
Base-Backbone interact. energy: -0.966
local terms energy: -53.955480
where:
bonds (distance) C4'-P energy: -11.707
bonds (distance) P-C4' energy: -17.491
flat angles C4'-P-C4' energy: -13.027
flat angles P-C4'-P energy: -5.839
tors. eta vs tors. theta energy: -5.891
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -186.941430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.941430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.027016 (E_RNA)
where:
Base-Base interactions energy: -133.880
where: short stacking energy: -49.503
Base-Backbone interact. energy: -0.201
local terms energy: -52.945627
where:
bonds (distance) C4'-P energy: -7.938
bonds (distance) P-C4' energy: -12.122
flat angles C4'-P-C4' energy: -10.598
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: -13.406
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: 8
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -146.376795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.376795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.249996 (E_RNA)
where:
Base-Base interactions energy: -92.555
where: short stacking energy: -30.483
Base-Backbone interact. energy: 0.607
local terms energy: -60.636588
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -14.066
flat angles P-C4'-P energy: -4.687
tors. eta vs tors. theta energy: -7.635
Dist. restrs. and SS energy: 4.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -80.170883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.170883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.159044 (E_RNA)
where:
Base-Base interactions energy: -47.184
where: short stacking energy: -16.745
Base-Backbone interact. energy: 1.103
local terms energy: -45.078474
where:
bonds (distance) C4'-P energy: -15.905
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -8.171
flat angles P-C4'-P energy: -7.687
tors. eta vs tors. theta energy: 2.053
Dist. restrs. and SS energy: 10.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -263.984800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.984800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.370203 (E_RNA)
where:
Base-Base interactions energy: -177.696
where: short stacking energy: -87.196
Base-Backbone interact. energy: -0.015
local terms energy: -86.659386
where:
bonds (distance) C4'-P energy: -13.759
bonds (distance) P-C4' energy: -19.897
flat angles C4'-P-C4' energy: -16.427
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -24.614
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: 2, replica: 6
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -212.454194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.454194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.035135 (E_RNA)
where:
Base-Base interactions energy: -139.021
where: short stacking energy: -51.398
Base-Backbone interact. energy: -0.145
local terms energy: -75.039456
where:
bonds (distance) C4'-P energy: -11.453
bonds (distance) P-C4' energy: -18.027
flat angles C4'-P-C4' energy: -16.723
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -15.998
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -203.088531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.191195 (E_RNA)
where:
Base-Base interactions energy: -138.267
where: short stacking energy: -58.177
Base-Backbone interact. energy: -0.828
local terms energy: -66.095616
where:
bonds (distance) C4'-P energy: -10.214
bonds (distance) P-C4' energy: -14.163
flat angles C4'-P-C4' energy: -18.854
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -11.362
Dist. restrs. and SS energy: 2.103 (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: 4
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -215.026795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.026795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.132000 (E_RNA)
where:
Base-Base interactions energy: -142.341
where: short stacking energy: -59.378
Base-Backbone interact. energy: -0.160
local terms energy: -72.645117
where:
bonds (distance) C4'-P energy: -9.645
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -14.363
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -13.130
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -154.124625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.124625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.615101 (E_RNA)
where:
Base-Base interactions energy: -107.061
where: short stacking energy: -42.434
Base-Backbone interact. energy: -0.855
local terms energy: -50.698513
where:
bonds (distance) C4'-P energy: -9.988
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -6.463
tors. eta vs tors. theta energy: -2.231
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -185.967393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.967393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.500142 (E_RNA)
where:
Base-Base interactions energy: -130.133
where: short stacking energy: -49.376
Base-Backbone interact. energy: -0.240
local terms energy: -56.127185
where:
bonds (distance) C4'-P energy: -17.753
bonds (distance) P-C4' energy: -7.226
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -6.197
tors. eta vs tors. theta energy: -9.798
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -140.674744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.674744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.542689 (E_RNA)
where:
Base-Base interactions energy: -92.462
where: short stacking energy: -31.082
Base-Backbone interact. energy: -0.591
local terms energy: -52.490053
where:
bonds (distance) C4'-P energy: -13.490
bonds (distance) P-C4' energy: -15.202
flat angles C4'-P-C4' energy: -12.060
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -5.707
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -101.517947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.517947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.465505 (E_RNA)
where:
Base-Base interactions energy: -69.273
where: short stacking energy: -24.417
Base-Backbone interact. energy: -0.004
local terms energy: -45.243697
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -12.776
flat angles C4'-P-C4' energy: -14.648
flat angles P-C4'-P energy: -1.802
tors. eta vs tors. theta energy: -2.537
Dist. restrs. and SS energy: 12.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -275.034169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.034169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.086080 (E_RNA)
where:
Base-Base interactions energy: -187.705
where: short stacking energy: -86.590
Base-Backbone interact. energy: -0.026
local terms energy: -87.355220
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -17.166
flat angles C4'-P-C4' energy: -19.376
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -26.308
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -214.834976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.606931 (E_RNA)
where:
Base-Base interactions energy: -147.163
where: short stacking energy: -64.566
Base-Backbone interact. energy: -0.230
local terms energy: -70.341498
where:
bonds (distance) C4'-P energy: -14.785
bonds (distance) P-C4' energy: -12.488
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -16.022
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -231.771457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.771457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.519142 (E_RNA)
where:
Base-Base interactions energy: -158.223
where: short stacking energy: -69.820
Base-Backbone interact. energy: -0.084
local terms energy: -74.556063
where:
bonds (distance) C4'-P energy: -11.186
bonds (distance) P-C4' energy: -14.106
flat angles C4'-P-C4' energy: -16.280
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -17.703
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -191.728500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.728500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.008370 (E_RNA)
where:
Base-Base interactions energy: -133.335
where: short stacking energy: -54.776
Base-Backbone interact. energy: -1.447
local terms energy: -57.225847
where:
bonds (distance) C4'-P energy: -12.208
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -9.805
flat angles P-C4'-P energy: -5.324
tors. eta vs tors. theta energy: -12.767
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -197.376914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.376914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.906216 (E_RNA)
where:
Base-Base interactions energy: -134.898
where: short stacking energy: -54.386
Base-Backbone interact. energy: -0.126
local terms energy: -62.882751
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -16.125
flat angles C4'-P-C4' energy: -14.263
flat angles P-C4'-P energy: -4.215
tors. eta vs tors. theta energy: -11.688
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -157.693735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.693735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.858958 (E_RNA)
where:
Base-Base interactions energy: -113.856
where: short stacking energy: -43.816
Base-Backbone interact. energy: -0.752
local terms energy: -45.251044
where:
bonds (distance) C4'-P energy: -12.575
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -4.275
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -12.295
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -150.998601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.998601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.562155 (E_RNA)
where:
Base-Base interactions energy: -103.390
where: short stacking energy: -40.956
Base-Backbone interact. energy: -0.552
local terms energy: -51.620181
where:
bonds (distance) C4'-P energy: -10.584
bonds (distance) P-C4' energy: -11.604
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -8.013
tors. eta vs tors. theta energy: -8.986
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -75.733392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.733392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.161813 (E_RNA)
where:
Base-Base interactions energy: -42.005
where: short stacking energy: -13.848
Base-Backbone interact. energy: -0.486
local terms energy: -42.670364
where:
bonds (distance) C4'-P energy: -9.739
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -11.251
flat angles P-C4'-P energy: -4.739
tors. eta vs tors. theta energy: 1.820
Dist. restrs. and SS energy: 9.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -268.116970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.116970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.301020 (E_RNA)
where:
Base-Base interactions energy: -175.657
where: short stacking energy: -82.977
Base-Backbone interact. energy: -0.000
local terms energy: -92.643207
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -14.998
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -25.864
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -216.734613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.734613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.062148 (E_RNA)
where:
Base-Base interactions energy: -141.760
where: short stacking energy: -62.830
Base-Backbone interact. energy: -0.019
local terms energy: -75.282737
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -15.896
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -6.894
tors. eta vs tors. theta energy: -18.054
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: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -213.047005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.047005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.699074 (E_RNA)
where:
Base-Base interactions energy: -140.283
where: short stacking energy: -64.646
Base-Backbone interact. energy: -0.253
local terms energy: -75.603364
where:
bonds (distance) C4'-P energy: -15.113
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -14.234
flat angles P-C4'-P energy: -11.266
tors. eta vs tors. theta energy: -16.458
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -187.870283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.870283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.198102 (E_RNA)
where:
Base-Base interactions energy: -123.032
where: short stacking energy: -41.717
Base-Backbone interact. energy: -0.366
local terms energy: -64.799825
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -15.002
flat angles P-C4'-P energy: -7.629
tors. eta vs tors. theta energy: -9.998
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -198.621184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.621184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.739536 (E_RNA)
where:
Base-Base interactions energy: -134.674
where: short stacking energy: -58.079
Base-Backbone interact. energy: -1.621
local terms energy: -62.444314
where:
bonds (distance) C4'-P energy: -15.222
bonds (distance) P-C4' energy: -17.781
flat angles C4'-P-C4' energy: -11.377
flat angles P-C4'-P energy: -6.332
tors. eta vs tors. theta energy: -11.732
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -153.560085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.560085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.058488 (E_RNA)
where:
Base-Base interactions energy: -107.983
where: short stacking energy: -41.461
Base-Backbone interact. energy: 0.066
local terms energy: -53.141214
where:
bonds (distance) C4'-P energy: -6.353
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -10.953
flat angles P-C4'-P energy: -10.570
tors. eta vs tors. theta energy: -8.524
Dist. restrs. and SS energy: 7.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -158.785606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.785606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.075084 (E_RNA)
where:
Base-Base interactions energy: -103.494
where: short stacking energy: -34.237
Base-Backbone interact. energy: -0.312
local terms energy: -60.621426
where:
bonds (distance) C4'-P energy: -8.015
bonds (distance) P-C4' energy: -16.911
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -5.826
Dist. restrs. and SS energy: 5.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -77.934280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.135493 (E_RNA)
where:
Base-Base interactions energy: -43.863
where: short stacking energy: -26.554
Base-Backbone interact. energy: -1.411
local terms energy: -43.860947
where:
bonds (distance) C4'-P energy: -12.994
bonds (distance) P-C4' energy: -11.037
flat angles C4'-P-C4' energy: -6.278
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -3.230
Dist. restrs. and SS energy: 11.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -272.616927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.616927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.629211 (E_RNA)
where:
Base-Base interactions energy: -183.875
where: short stacking energy: -90.621
Base-Backbone interact. energy: -0.005
local terms energy: -88.749910
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -16.966
flat angles C4'-P-C4' energy: -18.591
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -24.750
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: 388
Temperature: 0.964286
Total energy: -222.694118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.051958 (E_RNA)
where:
Base-Base interactions energy: -147.710
where: short stacking energy: -61.427
Base-Backbone interact. energy: -0.437
local terms energy: -75.552664
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -9.714
tors. eta vs tors. theta energy: -16.364
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -209.287658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.287658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.166039 (E_RNA)
where:
Base-Base interactions energy: -143.109
where: short stacking energy: -62.605
Base-Backbone interact. energy: -0.379
local terms energy: -67.805788
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -10.357
flat angles P-C4'-P energy: -6.694
tors. eta vs tors. theta energy: -17.191
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -184.933916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.933916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.181706 (E_RNA)
where:
Base-Base interactions energy: -112.236
where: short stacking energy: -40.930
Base-Backbone interact. energy: -0.974
local terms energy: -73.971403
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -8.835
Dist. restrs. and SS energy: 2.248 (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: 5
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -196.553343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.553343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.758325 (E_RNA)
where:
Base-Base interactions energy: -133.375
where: short stacking energy: -55.439
Base-Backbone interact. energy: -1.548
local terms energy: -61.834790
where:
bonds (distance) C4'-P energy: -13.555
bonds (distance) P-C4' energy: -9.168
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -12.577
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -152.619344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.025669 (E_RNA)
where:
Base-Base interactions energy: -101.021
where: short stacking energy: -39.271
Base-Backbone interact. energy: -0.312
local terms energy: -53.692724
where:
bonds (distance) C4'-P energy: -16.580
bonds (distance) P-C4' energy: -8.530
flat angles C4'-P-C4' energy: -8.536
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -10.040
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -133.018686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.018686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.488230 (E_RNA)
where:
Base-Base interactions energy: -92.403
where: short stacking energy: -42.696
Base-Backbone interact. energy: 0.017
local terms energy: -51.512510
where:
bonds (distance) C4'-P energy: -9.705
bonds (distance) P-C4' energy: -14.037
flat angles C4'-P-C4' energy: -12.480
flat angles P-C4'-P energy: -9.081
tors. eta vs tors. theta energy: -6.209
Dist. restrs. and SS energy: 10.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -110.252918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.936289 (E_RNA)
where:
Base-Base interactions energy: -67.515
where: short stacking energy: -13.872
Base-Backbone interact. energy: -0.042
local terms energy: -47.379809
where:
bonds (distance) C4'-P energy: -8.662
bonds (distance) P-C4' energy: -16.101
flat angles C4'-P-C4' energy: -9.698
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -1.658
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -276.850507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.009484 (E_RNA)
where:
Base-Base interactions energy: -186.906
where: short stacking energy: -86.713
Base-Backbone interact. energy: -0.001
local terms energy: -90.102430
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -15.843
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -25.148
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -212.388207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.388207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.887076 (E_RNA)
where:
Base-Base interactions energy: -133.203
where: short stacking energy: -61.515
Base-Backbone interact. energy: -0.099
local terms energy: -80.585833
where:
bonds (distance) C4'-P energy: -16.596
bonds (distance) P-C4' energy: -14.978
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -17.459
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -220.501278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.501278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.366013 (E_RNA)
where:
Base-Base interactions energy: -140.664
where: short stacking energy: -58.402
Base-Backbone interact. energy: -0.504
local terms energy: -81.137006
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -15.933
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -16.652
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -209.151156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.151156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.916009 (E_RNA)
where:
Base-Base interactions energy: -134.608
where: short stacking energy: -55.140
Base-Backbone interact. energy: -0.539
local terms energy: -74.768724
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -17.189
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -13.804
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -164.630600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.630600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.726602 (E_RNA)
where:
Base-Base interactions energy: -106.172
where: short stacking energy: -43.112
Base-Backbone interact. energy: 0.062
local terms energy: -60.616879
where:
bonds (distance) C4'-P energy: -13.591
bonds (distance) P-C4' energy: -14.410
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -4.936
tors. eta vs tors. theta energy: -9.168
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -158.166138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.161007 (E_RNA)
where:
Base-Base interactions energy: -110.100
where: short stacking energy: -39.919
Base-Backbone interact. energy: -0.846
local terms energy: -52.591820
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -10.828
flat angles C4'-P-C4' energy: -15.680
flat angles P-C4'-P energy: -2.911
tors. eta vs tors. theta energy: -8.093
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -146.011902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.693709 (E_RNA)
where:
Base-Base interactions energy: -84.415
where: short stacking energy: -39.256
Base-Backbone interact. energy: -1.073
local terms energy: -66.206012
where:
bonds (distance) C4'-P energy: -12.108
bonds (distance) P-C4' energy: -13.656
flat angles C4'-P-C4' energy: -17.865
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -8.415
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -140.616907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.616907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.982862 (E_RNA)
where:
Base-Base interactions energy: -89.788
where: short stacking energy: -28.974
Base-Backbone interact. energy: 0.374
local terms energy: -56.568569
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -9.624
tors. eta vs tors. theta energy: -3.328
Dist. restrs. and SS energy: 5.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -271.874955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.874955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.047972 (E_RNA)
where:
Base-Base interactions energy: -184.048
where: short stacking energy: -91.414
Base-Backbone interact. energy: -0.001
local terms energy: -87.998695
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -19.485
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -7.682
tors. eta vs tors. theta energy: -27.484
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: 6
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -211.056220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.056220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.528108 (E_RNA)
where:
Base-Base interactions energy: -133.990
where: short stacking energy: -60.904
Base-Backbone interact. energy: -0.121
local terms energy: -78.417400
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -16.946
flat angles C4'-P-C4' energy: -16.947
flat angles P-C4'-P energy: -11.726
tors. eta vs tors. theta energy: -14.892
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. 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: -213.754650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.754650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.020411 (E_RNA)
where:
Base-Base interactions energy: -135.648
where: short stacking energy: -55.556
Base-Backbone interact. energy: -0.082
local terms energy: -78.290570
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -16.959
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -15.342
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -207.940318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.940318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.356186 (E_RNA)
where:
Base-Base interactions energy: -133.306
where: short stacking energy: -53.877
Base-Backbone interact. energy: -0.027
local terms energy: -75.111571
where:
bonds (distance) C4'-P energy: -13.287
bonds (distance) P-C4' energy: -19.411
flat angles C4'-P-C4' energy: -15.068
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -12.982
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -180.689733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.689733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.479275 (E_RNA)
where:
Base-Base interactions energy: -116.649
where: short stacking energy: -42.439
Base-Backbone interact. energy: 2.573
local terms energy: -68.402993
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -18.362
flat angles C4'-P-C4' energy: -13.544
flat angles P-C4'-P energy: -8.388
tors. eta vs tors. theta energy: -11.385
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -156.664203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.664203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.216273 (E_RNA)
where:
Base-Base interactions energy: -105.210
where: short stacking energy: -48.685
Base-Backbone interact. energy: -0.346
local terms energy: -56.661081
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -14.558
flat angles C4'-P-C4' energy: -8.446
flat angles P-C4'-P energy: -7.857
tors. eta vs tors. theta energy: -12.576
Dist. restrs. and SS energy: 5.552 (S_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: 390
Temperature: 1.285714
Total energy: -123.610102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.610102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.608655 (E_RNA)
where:
Base-Base interactions energy: -72.123
where: short stacking energy: -37.398
Base-Backbone interact. energy: -0.216
local terms energy: -56.269269
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -12.261
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -4.543
tors. eta vs tors. theta energy: -8.910
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -117.049393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.049393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.606704 (E_RNA)
where:
Base-Base interactions energy: -75.632
where: short stacking energy: -24.806
Base-Backbone interact. energy: 1.624
local terms energy: -48.312819
where:
bonds (distance) C4'-P energy: -9.933
bonds (distance) P-C4' energy: -14.469
flat angles C4'-P-C4' energy: -9.320
flat angles P-C4'-P energy: -5.870
tors. eta vs tors. theta energy: -8.721
Dist. restrs. and SS energy: 4.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -272.641922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.641922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.153911 (E_RNA)
where:
Base-Base interactions energy: -180.657
where: short stacking energy: -80.206
Base-Backbone interact. energy: -0.001
local terms energy: -92.496572
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -12.826
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -26.386
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: 2, replica: 5
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -211.725119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.725119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.085742 (E_RNA)
where:
Base-Base interactions energy: -135.356
where: short stacking energy: -53.502
Base-Backbone interact. energy: -0.312
local terms energy: -76.417855
where:
bonds (distance) C4'-P energy: -15.922
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -17.371
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -8.615
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -216.622997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.622997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.978597 (E_RNA)
where:
Base-Base interactions energy: -137.969
where: short stacking energy: -63.699
Base-Backbone interact. energy: -0.473
local terms energy: -79.536737
where:
bonds (distance) C4'-P energy: -15.292
bonds (distance) P-C4' energy: -18.216
flat angles C4'-P-C4' energy: -17.163
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -15.059
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -223.310043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.310043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.884506 (E_RNA)
where:
Base-Base interactions energy: -147.918
where: short stacking energy: -69.778
Base-Backbone interact. energy: -0.115
local terms energy: -77.792567
where:
bonds (distance) C4'-P energy: -15.835
bonds (distance) P-C4' energy: -18.291
flat angles C4'-P-C4' energy: -17.844
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -14.627
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -191.568118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.568118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.181223 (E_RNA)
where:
Base-Base interactions energy: -125.947
where: short stacking energy: -48.935
Base-Backbone interact. energy: -0.355
local terms energy: -66.879195
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -16.010
flat angles C4'-P-C4' energy: -14.885
flat angles P-C4'-P energy: -8.457
tors. eta vs tors. theta energy: -11.458
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -150.130218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.130218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.368364 (E_RNA)
where:
Base-Base interactions energy: -87.112
where: short stacking energy: -44.616
Base-Backbone interact. energy: -0.579
local terms energy: -66.677719
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -13.100
flat angles C4'-P-C4' energy: -18.630
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -5.137
Dist. restrs. and SS energy: 4.238 (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: 7
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -148.589018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.985551 (E_RNA)
where:
Base-Base interactions energy: -88.323
where: short stacking energy: -29.309
Base-Backbone interact. energy: -0.307
local terms energy: -63.356038
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -13.024
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -7.502
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -120.693345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.693345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.617751 (E_RNA)
where:
Base-Base interactions energy: -77.326
where: short stacking energy: -30.636
Base-Backbone interact. energy: 1.428
local terms energy: -51.720233
where:
bonds (distance) C4'-P energy: -10.778
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -14.124
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -3.585
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -265.761882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.761882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.229173 (E_RNA)
where:
Base-Base interactions energy: -179.911
where: short stacking energy: -88.887
Base-Backbone interact. energy: -0.001
local terms energy: -86.317982
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -13.742
tors. eta vs tors. theta energy: -26.213
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: 5
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -205.607478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.607478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.198371 (E_RNA)
where:
Base-Base interactions energy: -136.516
where: short stacking energy: -57.830
Base-Backbone interact. energy: -1.193
local terms energy: -68.488779
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -11.615
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -8.161
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: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -215.716546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.722895 (E_RNA)
where:
Base-Base interactions energy: -142.653
where: short stacking energy: -58.372
Base-Backbone interact. energy: -0.210
local terms energy: -72.859722
where:
bonds (distance) C4'-P energy: -9.884
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -15.253
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -194.111833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.111833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.285093 (E_RNA)
where:
Base-Base interactions energy: -124.133
where: short stacking energy: -54.494
Base-Backbone interact. energy: -0.234
local terms energy: -73.763485
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -10.047
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -176.397620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.517164 (E_RNA)
where:
Base-Base interactions energy: -114.277
where: short stacking energy: -40.247
Base-Backbone interact. energy: -0.063
local terms energy: -63.177038
where:
bonds (distance) C4'-P energy: -15.180
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -10.674
Dist. restrs. and SS energy: 1.120 (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: 8
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -163.799611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.799611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.257604 (E_RNA)
where:
Base-Base interactions energy: -101.192
where: short stacking energy: -41.705
Base-Backbone interact. energy: -0.382
local terms energy: -67.683767
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -8.748
Dist. restrs. and SS energy: 5.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -130.246666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.246666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.573416 (E_RNA)
where:
Base-Base interactions energy: -85.921
where: short stacking energy: -48.927
Base-Backbone interact. energy: 0.071
local terms energy: -49.723199
where:
bonds (distance) C4'-P energy: -7.648
bonds (distance) P-C4' energy: -15.698
flat angles C4'-P-C4' energy: -9.021
flat angles P-C4'-P energy: -8.716
tors. eta vs tors. theta energy: -8.640
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -112.982133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.133786 (E_RNA)
where:
Base-Base interactions energy: -69.080
where: short stacking energy: -30.629
Base-Backbone interact. energy: -0.466
local terms energy: -54.372784
where:
bonds (distance) C4'-P energy: -13.221
bonds (distance) P-C4' energy: -17.267
flat angles C4'-P-C4' energy: -11.226
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -5.803
Dist. restrs. and SS energy: 10.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -276.433973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.433973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.976649 (E_RNA)
where:
Base-Base interactions energy: -185.831
where: short stacking energy: -89.399
Base-Backbone interact. energy: -0.001
local terms energy: -91.144050
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -16.729
flat angles P-C4'-P energy: -13.031
tors. eta vs tors. theta energy: -27.567
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: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -218.072580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.072580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.293931 (E_RNA)
where:
Base-Base interactions energy: -139.142
where: short stacking energy: -56.807
Base-Backbone interact. energy: -0.558
local terms energy: -79.463561
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -18.321
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -16.776
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -209.896391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.896391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.083613 (E_RNA)
where:
Base-Base interactions energy: -137.063
where: short stacking energy: -59.480
Base-Backbone interact. energy: -0.364
local terms energy: -72.656735
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -15.670
flat angles C4'-P-C4' energy: -14.525
flat angles P-C4'-P energy: -8.256
tors. eta vs tors. theta energy: -16.965
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: 2
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -194.168837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.168837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.439870 (E_RNA)
where:
Base-Base interactions energy: -133.585
where: short stacking energy: -58.878
Base-Backbone interact. energy: 1.684
local terms energy: -64.539107
where:
bonds (distance) C4'-P energy: -14.810
bonds (distance) P-C4' energy: -13.042
flat angles C4'-P-C4' energy: -14.618
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -8.936
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -173.612657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.612657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.153555 (E_RNA)
where:
Base-Base interactions energy: -120.395
where: short stacking energy: -45.430
Base-Backbone interact. energy: -0.718
local terms energy: -58.040470
where:
bonds (distance) C4'-P energy: -13.702
bonds (distance) P-C4' energy: -11.746
flat angles C4'-P-C4' energy: -9.671
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -12.520
Dist. restrs. and SS energy: 5.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -162.396891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.396891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.314557 (E_RNA)
where:
Base-Base interactions energy: -117.246
where: short stacking energy: -35.188
Base-Backbone interact. energy: -0.593
local terms energy: -46.476253
where:
bonds (distance) C4'-P energy: -11.642
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -11.626
flat angles P-C4'-P energy: -3.678
tors. eta vs tors. theta energy: -4.518
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -121.742449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.742449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.052849 (E_RNA)
where:
Base-Base interactions energy: -78.339
where: short stacking energy: -34.361
Base-Backbone interact. energy: -0.144
local terms energy: -47.583142
where:
bonds (distance) C4'-P energy: -13.655
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -10.555
flat angles P-C4'-P energy: -0.605
tors. eta vs tors. theta energy: -7.600
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -117.643324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.643324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.186985 (E_RNA)
where:
Base-Base interactions energy: -68.182
where: short stacking energy: -30.219
Base-Backbone interact. energy: -0.174
local terms energy: -59.749107
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -13.665
flat angles C4'-P-C4' energy: -13.092
flat angles P-C4'-P energy: -10.578
tors. eta vs tors. theta energy: -7.918
Dist. restrs. and SS energy: 9.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -270.763411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.763411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.022696 (E_RNA)
where:
Base-Base interactions energy: -182.199
where: short stacking energy: -87.165
Base-Backbone interact. energy: 0.950
local terms energy: -89.773932
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -16.867
flat angles C4'-P-C4' energy: -20.027
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -25.459
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: 4
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -215.634968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.634968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.449555 (E_RNA)
where:
Base-Base interactions energy: -143.201
where: short stacking energy: -62.686
Base-Backbone interact. energy: -0.136
local terms energy: -73.113079
where:
bonds (distance) C4'-P energy: -9.956
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -17.182
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -15.770
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -223.138276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.138276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.392198 (E_RNA)
where:
Base-Base interactions energy: -147.709
where: short stacking energy: -61.509
Base-Backbone interact. energy: -0.275
local terms energy: -75.408061
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -12.291
flat angles C4'-P-C4' energy: -16.298
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -16.838
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: 2
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -172.730102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.730102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.207932 (E_RNA)
where:
Base-Base interactions energy: -112.390
where: short stacking energy: -43.404
Base-Backbone interact. energy: -0.166
local terms energy: -61.652567
where:
bonds (distance) C4'-P energy: -14.547
bonds (distance) P-C4' energy: -17.762
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -7.665
tors. eta vs tors. theta energy: -4.603
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -187.615926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.615926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.217344 (E_RNA)
where:
Base-Base interactions energy: -132.408
where: short stacking energy: -57.698
Base-Backbone interact. energy: -0.019
local terms energy: -59.037514
where:
bonds (distance) C4'-P energy: -16.254
bonds (distance) P-C4' energy: -10.957
flat angles C4'-P-C4' energy: -15.164
flat angles P-C4'-P energy: -3.806
tors. eta vs tors. theta energy: -12.857
Dist. restrs. and SS energy: 3.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -156.450637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.450637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.324824 (E_RNA)
where:
Base-Base interactions energy: -94.743
where: short stacking energy: -30.291
Base-Backbone interact. energy: -0.266
local terms energy: -62.316385
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -13.507
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -7.331
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -129.999796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.269175 (E_RNA)
where:
Base-Base interactions energy: -89.950
where: short stacking energy: -31.125
Base-Backbone interact. energy: 0.424
local terms energy: -44.743811
where:
bonds (distance) C4'-P energy: -9.490
bonds (distance) P-C4' energy: -12.297
flat angles C4'-P-C4' energy: -4.866
flat angles P-C4'-P energy: -11.463
tors. eta vs tors. theta energy: -6.628
Dist. restrs. and SS energy: 4.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -127.915564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.915564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.505212 (E_RNA)
where:
Base-Base interactions energy: -84.032
where: short stacking energy: -23.483
Base-Backbone interact. energy: 0.543
local terms energy: -47.682468
where:
bonds (distance) C4'-P energy: -13.388
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -9.766
flat angles P-C4'-P energy: -7.460
tors. eta vs tors. theta energy: 1.078
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -277.859362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.859362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.908027 (E_RNA)
where:
Base-Base interactions energy: -182.916
where: short stacking energy: -87.396
Base-Backbone interact. energy: -0.001
local terms energy: -94.991318
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -15.366
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -28.311
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -211.114986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.454285 (E_RNA)
where:
Base-Base interactions energy: -141.837
where: short stacking energy: -58.798
Base-Backbone interact. energy: -0.380
local terms energy: -69.236675
where:
bonds (distance) C4'-P energy: -13.197
bonds (distance) P-C4' energy: -17.536
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -208.704759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.704759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.042948 (E_RNA)
where:
Base-Base interactions energy: -140.674
where: short stacking energy: -52.990
Base-Backbone interact. energy: -0.179
local terms energy: -69.586317
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -16.791
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -10.287
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -175.374089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.374089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.524978 (E_RNA)
where:
Base-Base interactions energy: -124.198
where: short stacking energy: -50.873
Base-Backbone interact. energy: -0.172
local terms energy: -54.155039
where:
bonds (distance) C4'-P energy: -10.770
bonds (distance) P-C4' energy: -14.955
flat angles C4'-P-C4' energy: -12.479
flat angles P-C4'-P energy: -1.869
tors. eta vs tors. theta energy: -14.082
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -183.212515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.212515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.603411 (E_RNA)
where:
Base-Base interactions energy: -126.729
where: short stacking energy: -43.946
Base-Backbone interact. energy: -0.502
local terms energy: -56.372679
where:
bonds (distance) C4'-P energy: -16.570
bonds (distance) P-C4' energy: -12.001
flat angles C4'-P-C4' energy: -13.633
flat angles P-C4'-P energy: -6.268
tors. eta vs tors. theta energy: -7.901
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -163.351496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.340346 (E_RNA)
where:
Base-Base interactions energy: -106.371
where: short stacking energy: -34.201
Base-Backbone interact. energy: -0.476
local terms energy: -57.493669
where:
bonds (distance) C4'-P energy: -15.454
bonds (distance) P-C4' energy: -14.280
flat angles C4'-P-C4' energy: -12.420
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -6.848
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -120.235147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.235147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.129421 (E_RNA)
where:
Base-Base interactions energy: -78.744
where: short stacking energy: -23.940
Base-Backbone interact. energy: -0.826
local terms energy: -45.559862
where:
bonds (distance) C4'-P energy: -10.616
bonds (distance) P-C4' energy: -12.715
flat angles C4'-P-C4' energy: -7.207
flat angles P-C4'-P energy: -7.062
tors. eta vs tors. theta energy: -7.961
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -144.519647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.519647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.267666 (E_RNA)
where:
Base-Base interactions energy: -99.255
where: short stacking energy: -39.123
Base-Backbone interact. energy: -0.094
local terms energy: -51.115553
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -14.861
flat angles C4'-P-C4' energy: -9.898
flat angles P-C4'-P energy: -5.417
tors. eta vs tors. theta energy: -5.379
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -280.794075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.794075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.803412 (E_RNA)
where:
Base-Base interactions energy: -186.887
where: short stacking energy: -92.043
Base-Backbone interact. energy: -0.001
local terms energy: -93.915085
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -16.962
flat angles P-C4'-P energy: -12.839
tors. eta vs tors. theta energy: -28.874
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: 396
Temperature: 0.964286
Total energy: -215.103556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.103556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.473800 (E_RNA)
where:
Base-Base interactions energy: -135.002
where: short stacking energy: -60.777
Base-Backbone interact. energy: -0.533
local terms energy: -79.938103
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -18.592
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -14.914
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: 4
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -207.754131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.754131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.152718 (E_RNA)
where:
Base-Base interactions energy: -135.081
where: short stacking energy: -50.769
Base-Backbone interact. energy: -0.253
local terms energy: -74.222028
where:
bonds (distance) C4'-P energy: -17.980
bonds (distance) P-C4' energy: -12.250
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -14.128
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -188.916100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.290239 (E_RNA)
where:
Base-Base interactions energy: -127.288
where: short stacking energy: -60.920
Base-Backbone interact. energy: -0.197
local terms energy: -68.806126
where:
bonds (distance) C4'-P energy: -13.483
bonds (distance) P-C4' energy: -13.639
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -7.929
tors. eta vs tors. theta energy: -16.735
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -180.680700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.680700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.956012 (E_RNA)
where:
Base-Base interactions energy: -128.838
where: short stacking energy: -40.622
Base-Backbone interact. energy: -0.961
local terms energy: -51.156748
where:
bonds (distance) C4'-P energy: -10.200
bonds (distance) P-C4' energy: -14.807
flat angles C4'-P-C4' energy: -9.028
flat angles P-C4'-P energy: -7.900
tors. eta vs tors. theta energy: -9.223
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: 396
Temperature: 1.221429
Total energy: -194.855511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.855511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.636070 (E_RNA)
where:
Base-Base interactions energy: -131.728
where: short stacking energy: -51.718
Base-Backbone interact. energy: -0.360
local terms energy: -63.548209
where:
bonds (distance) C4'-P energy: -13.279
bonds (distance) P-C4' energy: -15.999
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -9.360
tors. eta vs tors. theta energy: -9.217
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -136.145360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.145360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.010567 (E_RNA)
where:
Base-Base interactions energy: -102.235
where: short stacking energy: -37.319
Base-Backbone interact. energy: 2.939
local terms energy: -40.547109
where:
bonds (distance) C4'-P energy: -6.578
bonds (distance) P-C4' energy: -8.610
flat angles C4'-P-C4' energy: -15.615
flat angles P-C4'-P energy: -4.923
tors. eta vs tors. theta energy: -4.822
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -137.928244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.928244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.883717 (E_RNA)
where:
Base-Base interactions energy: -101.850
where: short stacking energy: -36.438
Base-Backbone interact. energy: -0.302
local terms energy: -39.274752
where:
bonds (distance) C4'-P energy: -8.659
bonds (distance) P-C4' energy: -11.507
flat angles C4'-P-C4' energy: -4.536
flat angles P-C4'-P energy: -9.478
tors. eta vs tors. theta energy: -5.095
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -274.757790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.757790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.811977 (E_RNA)
where:
Base-Base interactions energy: -179.336
where: short stacking energy: -86.963
Base-Backbone interact. energy: -0.007
local terms energy: -95.468827
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -17.177
flat angles C4'-P-C4' energy: -17.897
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -26.652
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -214.163840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.163840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.287556 (E_RNA)
where:
Base-Base interactions energy: -134.026
where: short stacking energy: -52.273
Base-Backbone interact. energy: -0.344
local terms energy: -79.917204
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -12.738
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -15.191
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -208.099662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.099662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.517581 (E_RNA)
where:
Base-Base interactions energy: -135.886
where: short stacking energy: -52.329
Base-Backbone interact. energy: -0.889
local terms energy: -71.742320
where:
bonds (distance) C4'-P energy: -12.290
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -16.368
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -13.320
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -194.352211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.352211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.374855 (E_RNA)
where:
Base-Base interactions energy: -129.106
where: short stacking energy: -48.715
Base-Backbone interact. energy: -0.990
local terms energy: -65.278420
where:
bonds (distance) C4'-P energy: -10.953
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -16.004
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -9.167
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -168.504401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.504401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.658027 (E_RNA)
where:
Base-Base interactions energy: -117.627
where: short stacking energy: -60.527
Base-Backbone interact. energy: -0.035
local terms energy: -58.996374
where:
bonds (distance) C4'-P energy: -10.901
bonds (distance) P-C4' energy: -9.604
flat angles C4'-P-C4' energy: -11.349
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -17.823
Dist. restrs. and SS energy: 8.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -172.755798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.845769 (E_RNA)
where:
Base-Base interactions energy: -120.959
where: short stacking energy: -44.024
Base-Backbone interact. energy: -0.063
local terms energy: -52.823994
where:
bonds (distance) C4'-P energy: -10.726
bonds (distance) P-C4' energy: -10.677
flat angles C4'-P-C4' energy: -16.662
flat angles P-C4'-P energy: -5.341
tors. eta vs tors. theta energy: -9.418
Dist. restrs. and SS energy: 1.090 (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: 3
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -125.504834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.504834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.958833 (E_RNA)
where:
Base-Base interactions energy: -86.517
where: short stacking energy: -37.567
Base-Backbone interact. energy: 0.218
local terms energy: -45.659572
where:
bonds (distance) C4'-P energy: -3.530
bonds (distance) P-C4' energy: -15.102
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -4.765
tors. eta vs tors. theta energy: -7.665
Dist. restrs. and SS energy: 6.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -134.897885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.897885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.331268 (E_RNA)
where:
Base-Base interactions energy: -94.184
where: short stacking energy: -41.877
Base-Backbone interact. energy: -0.585
local terms energy: -49.457575
where:
bonds (distance) C4'-P energy: -7.799
bonds (distance) P-C4' energy: -11.410
flat angles C4'-P-C4' energy: -14.239
flat angles P-C4'-P energy: -9.565
tors. eta vs tors. theta energy: -6.444
Dist. restrs. and SS energy: 6.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -274.526149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.526149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.639157 (E_RNA)
where:
Base-Base interactions energy: -179.859
where: short stacking energy: -86.851
Base-Backbone interact. energy: -0.001
local terms energy: -94.778983
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -27.588
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: 4
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -226.686181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.870138 (E_RNA)
where:
Base-Base interactions energy: -140.480
where: short stacking energy: -56.843
Base-Backbone interact. energy: -0.465
local terms energy: -85.924780
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -19.913
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -17.956
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: 398
Temperature: 1.028571
Total energy: -194.967226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.967226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.546235 (E_RNA)
where:
Base-Base interactions energy: -126.481
where: short stacking energy: -43.048
Base-Backbone interact. energy: -0.631
local terms energy: -68.433903
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -8.138
tors. eta vs tors. theta energy: -7.337
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -209.111136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.111136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.337049 (E_RNA)
where:
Base-Base interactions energy: -137.979
where: short stacking energy: -54.731
Base-Backbone interact. energy: -0.472
local terms energy: -70.886512
where:
bonds (distance) C4'-P energy: -14.116
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -15.311
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -16.327
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -208.487040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.487040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.830911 (E_RNA)
where:
Base-Base interactions energy: -133.152
where: short stacking energy: -51.901
Base-Backbone interact. energy: -0.260
local terms energy: -75.419555
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -16.931
flat angles P-C4'-P energy: -15.885
tors. eta vs tors. theta energy: -10.855
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: 6, replica: 6
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -135.349986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.349986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.606979 (E_RNA)
where:
Base-Base interactions energy: -95.449
where: short stacking energy: -32.668
Base-Backbone interact. energy: -0.192
local terms energy: -52.965223
where:
bonds (distance) C4'-P energy: -12.819
bonds (distance) P-C4' energy: -12.437
flat angles C4'-P-C4' energy: -12.852
flat angles P-C4'-P energy: -7.615
tors. eta vs tors. theta energy: -7.242
Dist. restrs. and SS energy: 13.257 (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: 398
Temperature: 1.285714
Total energy: -146.219241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.707413 (E_RNA)
where:
Base-Base interactions energy: -104.427
where: short stacking energy: -43.099
Base-Backbone interact. energy: -0.314
local terms energy: -44.966615
where:
bonds (distance) C4'-P energy: -12.604
bonds (distance) P-C4' energy: -9.033
flat angles C4'-P-C4' energy: -5.303
flat angles P-C4'-P energy: -6.880
tors. eta vs tors. theta energy: -11.147
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -89.643449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.643449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.152668 (E_RNA)
where:
Base-Base interactions energy: -57.055
where: short stacking energy: -24.130
Base-Backbone interact. energy: -1.512
local terms energy: -57.586373
where:
bonds (distance) C4'-P energy: -14.942
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -15.647
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -2.554
Dist. restrs. and SS energy: 26.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -274.512287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.512287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.583287 (E_RNA)
where:
Base-Base interactions energy: -182.651
where: short stacking energy: -88.775
Base-Backbone interact. energy: -0.002
local terms energy: -91.992269
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -20.220
flat angles C4'-P-C4' energy: -17.313
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -27.422
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -223.336112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.491083 (E_RNA)
where:
Base-Base interactions energy: -137.748
where: short stacking energy: -57.760
Base-Backbone interact. energy: -0.578
local terms energy: -85.165136
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -17.879
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -17.794
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -197.255084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.255084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.689489 (E_RNA)
where:
Base-Base interactions energy: -132.274
where: short stacking energy: -47.406
Base-Backbone interact. energy: -0.875
local terms energy: -65.792668
where:
bonds (distance) C4'-P energy: -14.839
bonds (distance) P-C4' energy: -14.600
flat angles C4'-P-C4' energy: -18.556
flat angles P-C4'-P energy: -8.453
tors. eta vs tors. theta energy: -9.345
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -198.947556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.947556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.119982 (E_RNA)
where:
Base-Base interactions energy: -131.641
where: short stacking energy: -50.204
Base-Backbone interact. energy: 0.162
local terms energy: -67.640907
where:
bonds (distance) C4'-P energy: -10.084
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -19.275
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -10.098
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -195.784835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.932082 (E_RNA)
where:
Base-Base interactions energy: -128.363
where: short stacking energy: -49.147
Base-Backbone interact. energy: -0.782
local terms energy: -66.787542
where:
bonds (distance) C4'-P energy: -12.406
bonds (distance) P-C4' energy: -16.248
flat angles C4'-P-C4' energy: -14.049
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -12.817
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: 3
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -132.019350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.791781 (E_RNA)
where:
Base-Base interactions energy: -85.311
where: short stacking energy: -24.075
Base-Backbone interact. energy: -0.382
local terms energy: -54.098480
where:
bonds (distance) C4'-P energy: -12.388
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -14.914
flat angles P-C4'-P energy: -5.362
tors. eta vs tors. theta energy: -3.764
Dist. restrs. and SS energy: 7.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -150.374004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.648171 (E_RNA)
where:
Base-Base interactions energy: -106.694
where: short stacking energy: -35.703
Base-Backbone interact. energy: 0.585
local terms energy: -50.538916
where:
bonds (distance) C4'-P energy: -10.555
bonds (distance) P-C4' energy: -14.371
flat angles C4'-P-C4' energy: -10.103
flat angles P-C4'-P energy: -10.218
tors. eta vs tors. theta energy: -5.292
Dist. restrs. and SS energy: 6.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -110.430422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.430422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.024429 (E_RNA)
where:
Base-Base interactions energy: -64.297
where: short stacking energy: -12.907
Base-Backbone interact. energy: -0.820
local terms energy: -46.949998
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -12.577
flat angles C4'-P-C4' energy: -11.279
flat angles P-C4'-P energy: 0.673
tors. eta vs tors. theta energy: -6.970
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -281.534947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.534947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.622060 (E_RNA)
where:
Base-Base interactions energy: -188.099
where: short stacking energy: -92.692
Base-Backbone interact. energy: -0.006
local terms energy: -93.517111
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -19.100
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -27.166
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -215.029962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.029962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.208118 (E_RNA)
where:
Base-Base interactions energy: -149.340
where: short stacking energy: -57.917
Base-Backbone interact. energy: -0.041
local terms energy: -66.389179
where:
bonds (distance) C4'-P energy: -14.715
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -14.585
flat angles P-C4'-P energy: -10.878
tors. eta vs tors. theta energy: -16.915
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -208.325638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.325638 (E_RNA)
where:
Base-Base interactions energy: -135.946
where: short stacking energy: -47.782
Base-Backbone interact. energy: 0.711
local terms energy: -73.090713
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -17.065
flat angles P-C4'-P energy: -12.783
tors. eta vs tors. theta energy: -10.149
Dist. restrs. and SS energy: 0.000 (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: 400
Temperature: 1.092857
Total energy: -194.842097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.890650 (E_RNA)
where:
Base-Base interactions energy: -131.298
where: short stacking energy: -49.124
Base-Backbone interact. energy: -0.060
local terms energy: -63.533460
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -18.295
flat angles C4'-P-C4' energy: -11.710
flat angles P-C4'-P energy: -7.902
tors. eta vs tors. theta energy: -10.474
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: 400
Temperature: 1.157143
Total energy: -196.492778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.759474 (E_RNA)
where:
Base-Base interactions energy: -127.337
where: short stacking energy: -50.700
Base-Backbone interact. energy: -0.258
local terms energy: -69.164510
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -10.571
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -13.904
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: 3
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -149.145219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.145219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.723105 (E_RNA)
where:
Base-Base interactions energy: -100.796
where: short stacking energy: -39.625
Base-Backbone interact. energy: -0.186
local terms energy: -55.132628
where:
bonds (distance) C4'-P energy: -12.422
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -15.044
flat angles P-C4'-P energy: -8.492
tors. eta vs tors. theta energy: -5.671
Dist. restrs. and SS energy: 6.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -102.675982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.675982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.975558 (E_RNA)
where:
Base-Base interactions energy: -59.355
where: short stacking energy: -30.969
Base-Backbone interact. energy: -0.615
local terms energy: -51.209087
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -8.391
flat angles P-C4'-P energy: -9.244
tors. eta vs tors. theta energy: 1.808
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -158.186667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.186667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.400188 (E_RNA)
where:
Base-Base interactions energy: -104.374
where: short stacking energy: -36.589
Base-Backbone interact. energy: 0.056
local terms energy: -60.081809
where:
bonds (distance) C4'-P energy: -14.325
bonds (distance) P-C4' energy: -14.374
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -8.371
tors. eta vs tors. theta energy: -7.155
Dist. restrs. and SS energy: 6.214 (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: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -276.575103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.591566 (E_RNA)
where:
Base-Base interactions energy: -181.703
where: short stacking energy: -87.345
Base-Backbone interact. energy: -0.019
local terms energy: -94.869158
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -29.130
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: 401
Temperature: 0.964286
Total energy: -206.525719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.525719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.761100 (E_RNA)
where:
Base-Base interactions energy: -133.829
where: short stacking energy: -47.888
Base-Backbone interact. energy: 1.882
local terms energy: -74.979521
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -12.512
tors. eta vs tors. theta energy: -13.124
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -205.829151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.829151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.226583 (E_RNA)
where:
Base-Base interactions energy: -136.982
where: short stacking energy: -51.402
Base-Backbone interact. energy: 2.359
local terms energy: -71.603008
where:
bonds (distance) C4'-P energy: -17.188
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -11.777
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: 8
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -191.252649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.252649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.828141 (E_RNA)
where:
Base-Base interactions energy: -126.883
where: short stacking energy: -45.231
Base-Backbone interact. energy: -1.148
local terms energy: -63.796965
where:
bonds (distance) C4'-P energy: -14.067
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -15.849
flat angles P-C4'-P energy: -4.139
tors. eta vs tors. theta energy: -11.376
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -182.639771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.821333 (E_RNA)
where:
Base-Base interactions energy: -125.628
where: short stacking energy: -46.333
Base-Backbone interact. energy: -0.566
local terms energy: -56.626687
where:
bonds (distance) C4'-P energy: -9.227
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -14.547
flat angles P-C4'-P energy: -8.149
tors. eta vs tors. theta energy: -9.220
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -153.990684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.990684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.158583 (E_RNA)
where:
Base-Base interactions energy: -101.645
where: short stacking energy: -31.488
Base-Backbone interact. energy: -0.032
local terms energy: -55.589447
where:
bonds (distance) C4'-P energy: -12.417
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -15.961
flat angles P-C4'-P energy: -3.773
tors. eta vs tors. theta energy: -7.145
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -95.442617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.442617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.247630 (E_RNA)
where:
Base-Base interactions energy: -58.589
where: short stacking energy: -15.603
Base-Backbone interact. energy: -0.817
local terms energy: -45.841637
where:
bonds (distance) C4'-P energy: -12.457
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -8.618
flat angles P-C4'-P energy: -8.349
tors. eta vs tors. theta energy: 1.342
Dist. restrs. and SS energy: 9.805 (S_DIST_RNA)
chem. 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: -158.180913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.180913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.256076 (E_RNA)
where:
Base-Base interactions energy: -95.321
where: short stacking energy: -39.707
Base-Backbone interact. energy: -0.042
local terms energy: -65.892384
where:
bonds (distance) C4'-P energy: -12.922
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -9.227
tors. eta vs tors. theta energy: -9.638
Dist. restrs. and SS energy: 3.075 (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: 402
Temperature: 0.900000
Total energy: -272.177116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.178673 (E_RNA)
where:
Base-Base interactions energy: -184.986
where: short stacking energy: -88.280
Base-Backbone interact. energy: -0.007
local terms energy: -87.569784
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -10.108
tors. eta vs tors. theta energy: -25.179
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -223.112055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.112055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.153743 (E_RNA)
where:
Base-Base interactions energy: -147.995
where: short stacking energy: -59.752
Base-Backbone interact. energy: -0.401
local terms energy: -74.757113
where:
bonds (distance) C4'-P energy: -16.964
bonds (distance) P-C4' energy: -19.165
flat angles C4'-P-C4' energy: -12.588
flat angles P-C4'-P energy: -9.692
tors. eta vs tors. theta energy: -16.348
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: 2
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -210.938284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.938284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.402195 (E_RNA)
where:
Base-Base interactions energy: -139.229
where: short stacking energy: -58.185
Base-Backbone interact. energy: -0.290
local terms energy: -71.883247
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -16.025
flat angles C4'-P-C4' energy: -18.862
flat angles P-C4'-P energy: -9.420
tors. eta vs tors. theta energy: -10.020
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: 4, replica: 8
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -189.457243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.457243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.690494 (E_RNA)
where:
Base-Base interactions energy: -117.676
where: short stacking energy: -46.726
Base-Backbone interact. energy: -0.892
local terms energy: -72.122734
where:
bonds (distance) C4'-P energy: -16.698
bonds (distance) P-C4' energy: -15.974
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -11.320
tors. eta vs tors. theta energy: -12.915
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -162.846947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.846947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.500956 (E_RNA)
where:
Base-Base interactions energy: -106.846
where: short stacking energy: -54.344
Base-Backbone interact. energy: -0.149
local terms energy: -63.203563
where:
bonds (distance) C4'-P energy: -12.360
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -7.916
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -13.708
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -187.380196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.380196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.838799 (E_RNA)
where:
Base-Base interactions energy: -134.767
where: short stacking energy: -49.716
Base-Backbone interact. energy: -0.475
local terms energy: -52.596627
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -12.675
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: 0.726
tors. eta vs tors. theta energy: -13.277
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -162.840367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.840367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.307667 (E_RNA)
where:
Base-Base interactions energy: -105.357
where: short stacking energy: -34.386
Base-Backbone interact. energy: 0.270
local terms energy: -60.220801
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -7.645
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -7.051
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -95.242203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.242203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.071038 (E_RNA)
where:
Base-Base interactions energy: -50.370
where: short stacking energy: -23.794
Base-Backbone interact. energy: -0.251
local terms energy: -58.449977
where:
bonds (distance) C4'-P energy: -15.698
bonds (distance) P-C4' energy: -15.972
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -3.121
Dist. restrs. and SS energy: 13.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -272.702612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.702612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.723456 (E_RNA)
where:
Base-Base interactions energy: -189.498
where: short stacking energy: -92.784
Base-Backbone interact. energy: -0.004
local terms energy: -83.605166
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -12.452
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -25.149
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -210.040185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.040185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.484531 (E_RNA)
where:
Base-Base interactions energy: -132.421
where: short stacking energy: -52.162
Base-Backbone interact. energy: -0.128
local terms energy: -77.934918
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -19.144
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -12.114
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: 3, replica: 4
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -214.486356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.647963 (E_RNA)
where:
Base-Base interactions energy: -153.182
where: short stacking energy: -64.334
Base-Backbone interact. energy: -0.496
local terms energy: -61.219427
where:
bonds (distance) C4'-P energy: -8.687
bonds (distance) P-C4' energy: -14.837
flat angles C4'-P-C4' energy: -14.318
flat angles P-C4'-P energy: -7.282
tors. eta vs tors. theta energy: -16.094
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -189.895788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.895788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.884127 (E_RNA)
where:
Base-Base interactions energy: -121.826
where: short stacking energy: -49.101
Base-Backbone interact. energy: -0.237
local terms energy: -70.382846
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -12.034
flat angles P-C4'-P energy: -12.444
tors. eta vs tors. theta energy: -10.972
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -176.238867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.238867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.833123 (E_RNA)
where:
Base-Base interactions energy: -119.590
where: short stacking energy: -44.865
Base-Backbone interact. energy: -0.679
local terms energy: -57.563690
where:
bonds (distance) C4'-P energy: -14.753
bonds (distance) P-C4' energy: -11.789
flat angles C4'-P-C4' energy: -13.421
flat angles P-C4'-P energy: -8.878
tors. eta vs tors. theta energy: -8.723
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -182.817012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.817012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.968206 (E_RNA)
where:
Base-Base interactions energy: -123.966
where: short stacking energy: -52.314
Base-Backbone interact. energy: -0.806
local terms energy: -58.195640
where:
bonds (distance) C4'-P energy: -10.448
bonds (distance) P-C4' energy: -11.825
flat angles C4'-P-C4' energy: -9.658
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -14.109
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: 6
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -121.408411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.408411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.908172 (E_RNA)
where:
Base-Base interactions energy: -82.198
where: short stacking energy: -30.778
Base-Backbone interact. energy: 1.527
local terms energy: -47.237201
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -5.659
flat angles P-C4'-P energy: -7.296
tors. eta vs tors. theta energy: -2.706
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -108.931172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.931172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.539119 (E_RNA)
where:
Base-Base interactions energy: -66.585
where: short stacking energy: -27.567
Base-Backbone interact. energy: -0.504
local terms energy: -52.450213
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -14.173
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -7.827
tors. eta vs tors. theta energy: 1.771
Dist. restrs. and SS energy: 10.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -277.429633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.429633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.526882 (E_RNA)
where:
Base-Base interactions energy: -184.050
where: short stacking energy: -89.539
Base-Backbone interact. energy: -0.001
local terms energy: -94.070168
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -17.888
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -27.464
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -209.060306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.060306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.051678 (E_RNA)
where:
Base-Base interactions energy: -143.199
where: short stacking energy: -63.785
Base-Backbone interact. energy: -0.190
local terms energy: -68.211681
where:
bonds (distance) C4'-P energy: -12.592
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -13.820
flat angles P-C4'-P energy: -12.152
tors. eta vs tors. theta energy: -13.866
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -213.339605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.339605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.181768 (E_RNA)
where:
Base-Base interactions energy: -141.630
where: short stacking energy: -63.773
Base-Backbone interact. energy: -0.332
local terms energy: -72.220474
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -14.357
flat angles C4'-P-C4' energy: -12.855
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -16.371
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. 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: -161.026952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.026952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.760105 (E_RNA)
where:
Base-Base interactions energy: -116.363
where: short stacking energy: -44.788
Base-Backbone interact. energy: -0.196
local terms energy: -49.201090
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -13.226
flat angles C4'-P-C4' energy: -3.491
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -9.158
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -185.508345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.508345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.689870 (E_RNA)
where:
Base-Base interactions energy: -125.765
where: short stacking energy: -49.199
Base-Backbone interact. energy: -1.228
local terms energy: -59.767522
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -11.519
flat angles C4'-P-C4' energy: -13.397
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -10.909
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -176.202262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.202262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.989889 (E_RNA)
where:
Base-Base interactions energy: -119.214
where: short stacking energy: -48.381
Base-Backbone interact. energy: -0.135
local terms energy: -58.640609
where:
bonds (distance) C4'-P energy: -12.537
bonds (distance) P-C4' energy: -14.016
flat angles C4'-P-C4' energy: -15.370
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -9.716
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -104.411658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.411658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.741725 (E_RNA)
where:
Base-Base interactions energy: -60.479
where: short stacking energy: -14.827
Base-Backbone interact. energy: -0.978
local terms energy: -47.284709
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -11.748
flat angles P-C4'-P energy: -6.289
tors. eta vs tors. theta energy: 0.158
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -128.894068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.894068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.630854 (E_RNA)
where:
Base-Base interactions energy: -89.403
where: short stacking energy: -34.447
Base-Backbone interact. energy: -0.289
local terms energy: -49.938924
where:
bonds (distance) C4'-P energy: -13.864
bonds (distance) P-C4' energy: -16.491
flat angles C4'-P-C4' energy: -14.610
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: 0.036
Dist. restrs. and SS energy: 10.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -272.953760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.953760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.446633 (E_RNA)
where:
Base-Base interactions energy: -178.110
where: short stacking energy: -83.356
Base-Backbone interact. energy: -0.000
local terms energy: -95.336516
where:
bonds (distance) C4'-P energy: -15.550
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -19.768
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -26.905
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: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -220.100592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.100592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.123824 (E_RNA)
where:
Base-Base interactions energy: -145.415
where: short stacking energy: -61.863
Base-Backbone interact. energy: -0.164
local terms energy: -74.544356
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -18.012
flat angles C4'-P-C4' energy: -16.316
flat angles P-C4'-P energy: -5.361
tors. eta vs tors. theta energy: -16.906
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -205.352972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.352972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.517221 (E_RNA)
where:
Base-Base interactions energy: -137.037
where: short stacking energy: -51.110
Base-Backbone interact. energy: -0.308
local terms energy: -68.172508
where:
bonds (distance) C4'-P energy: -15.928
bonds (distance) P-C4' energy: -20.204
flat angles C4'-P-C4' energy: -15.227
flat angles P-C4'-P energy: -8.114
tors. eta vs tors. theta energy: -8.699
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -206.065445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.065445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.535646 (E_RNA)
where:
Base-Base interactions energy: -126.822
where: short stacking energy: -46.110
Base-Backbone interact. energy: -1.313
local terms energy: -78.401394
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -20.626
flat angles C4'-P-C4' energy: -14.195
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -13.682
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -179.281780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.281780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.652927 (E_RNA)
where:
Base-Base interactions energy: -113.786
where: short stacking energy: -46.478
Base-Backbone interact. energy: -0.204
local terms energy: -67.662434
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -11.166
flat angles P-C4'-P energy: -11.849
tors. eta vs tors. theta energy: -11.955
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -181.598190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.007542 (E_RNA)
where:
Base-Base interactions energy: -122.032
where: short stacking energy: -44.187
Base-Backbone interact. energy: -0.272
local terms energy: -59.703238
where:
bonds (distance) C4'-P energy: -7.667
bonds (distance) P-C4' energy: -14.223
flat angles C4'-P-C4' energy: -12.371
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -10.176
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: 7, replica: 7
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -108.210265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.210265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.806778 (E_RNA)
where:
Base-Base interactions energy: -64.258
where: short stacking energy: -18.080
Base-Backbone interact. energy: -0.507
local terms energy: -51.041495
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -14.953
flat angles C4'-P-C4' energy: -9.668
flat angles P-C4'-P energy: -9.337
tors. eta vs tors. theta energy: -3.514
Dist. restrs. and SS energy: 7.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -132.641354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.641354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.546286 (E_RNA)
where:
Base-Base interactions energy: -86.910
where: short stacking energy: -32.280
Base-Backbone interact. energy: 1.762
local terms energy: -56.397940
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -10.397
flat angles C4'-P-C4' energy: -18.394
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -4.974
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -276.157674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.157674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.176453 (E_RNA)
where:
Base-Base interactions energy: -182.107
where: short stacking energy: -85.638
Base-Backbone interact. energy: -0.003
local terms energy: -94.065736
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -28.666
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -226.881429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.881429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.142981 (E_RNA)
where:
Base-Base interactions energy: -150.471
where: short stacking energy: -66.013
Base-Backbone interact. energy: -0.115
local terms energy: -76.556400
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -16.875
flat angles C4'-P-C4' energy: -19.612
flat angles P-C4'-P energy: -12.329
tors. eta vs tors. theta energy: -12.967
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -220.057588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.057588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.400754 (E_RNA)
where:
Base-Base interactions energy: -145.587
where: short stacking energy: -58.248
Base-Backbone interact. energy: -0.372
local terms energy: -76.035462
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -16.235
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: -12.528
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -190.762756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.762756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.719895 (E_RNA)
where:
Base-Base interactions energy: -132.154
where: short stacking energy: -45.694
Base-Backbone interact. energy: -1.272
local terms energy: -58.293836
where:
bonds (distance) C4'-P energy: -10.236
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -8.712
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -9.564
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -198.573287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.573287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.211965 (E_RNA)
where:
Base-Base interactions energy: -136.173
where: short stacking energy: -61.469
Base-Backbone interact. energy: -0.520
local terms energy: -62.518606
where:
bonds (distance) C4'-P energy: -16.355
bonds (distance) P-C4' energy: -16.339
flat angles C4'-P-C4' energy: -10.579
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -12.966
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -164.746765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.901930 (E_RNA)
where:
Base-Base interactions energy: -118.073
where: short stacking energy: -42.839
Base-Backbone interact. energy: -0.192
local terms energy: -50.935175
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -11.173
flat angles C4'-P-C4' energy: -12.860
flat angles P-C4'-P energy: -4.058
tors. eta vs tors. theta energy: -6.841
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -165.279608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.846278 (E_RNA)
where:
Base-Base interactions energy: -107.156
where: short stacking energy: -42.616
Base-Backbone interact. energy: -0.227
local terms energy: -62.463806
where:
bonds (distance) C4'-P energy: -10.894
bonds (distance) P-C4' energy: -17.077
flat angles C4'-P-C4' energy: -13.145
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -8.227
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -143.275679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.275679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.453678 (E_RNA)
where:
Base-Base interactions energy: -100.324
where: short stacking energy: -38.228
Base-Backbone interact. energy: -0.362
local terms energy: -48.826951
where:
bonds (distance) C4'-P energy: -9.971
bonds (distance) P-C4' energy: -15.059
flat angles C4'-P-C4' energy: -12.746
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -5.145
Dist. restrs. and SS energy: 5.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -271.779039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.779039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.898131 (E_RNA)
where:
Base-Base interactions energy: -180.633
where: short stacking energy: -87.714
Base-Backbone interact. energy: -0.012
local terms energy: -91.937144
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -27.798
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -232.691781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.691781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.588674 (E_RNA)
where:
Base-Base interactions energy: -155.450
where: short stacking energy: -64.937
Base-Backbone interact. energy: -0.426
local terms energy: -78.401818
where:
bonds (distance) C4'-P energy: -14.297
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -17.740
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -15.752
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -229.641577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.641577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.857209 (E_RNA)
where:
Base-Base interactions energy: -153.265
where: short stacking energy: -67.890
Base-Backbone interact. energy: -0.264
local terms energy: -76.328171
where:
bonds (distance) C4'-P energy: -15.228
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -14.536
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -18.026
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: 5
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -207.239102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.583230 (E_RNA)
where:
Base-Base interactions energy: -135.682
where: short stacking energy: -60.661
Base-Backbone interact. energy: -0.453
local terms energy: -72.449174
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -14.160
flat angles P-C4'-P energy: -8.973
tors. eta vs tors. theta energy: -15.248
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -189.772568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.772568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.315542 (E_RNA)
where:
Base-Base interactions energy: -129.556
where: short stacking energy: -48.275
Base-Backbone interact. energy: -1.279
local terms energy: -59.481053
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -18.648
flat angles C4'-P-C4' energy: -8.977
flat angles P-C4'-P energy: -9.987
tors. eta vs tors. theta energy: -10.236
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: 6, replica: 3
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -172.381993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.381993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.557680 (E_RNA)
where:
Base-Base interactions energy: -124.018
where: short stacking energy: -41.676
Base-Backbone interact. energy: -0.103
local terms energy: -49.436691
where:
bonds (distance) C4'-P energy: -8.770
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -10.200
flat angles P-C4'-P energy: -6.625
tors. eta vs tors. theta energy: -10.292
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -148.495564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.409576 (E_RNA)
where:
Base-Base interactions energy: -95.860
where: short stacking energy: -34.274
Base-Backbone interact. energy: 0.709
local terms energy: -56.259358
where:
bonds (distance) C4'-P energy: -9.458
bonds (distance) P-C4' energy: -12.629
flat angles C4'-P-C4' energy: -12.359
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -10.791
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -130.043188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.043188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.303285 (E_RNA)
where:
Base-Base interactions energy: -85.794
where: short stacking energy: -34.490
Base-Backbone interact. energy: -0.273
local terms energy: -49.236684
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -13.649
flat angles C4'-P-C4' energy: -11.211
flat angles P-C4'-P energy: -9.343
tors. eta vs tors. theta energy: -1.772
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -279.302428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.302428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.470860 (E_RNA)
where:
Base-Base interactions energy: -182.718
where: short stacking energy: -89.251
Base-Backbone interact. energy: -0.003
local terms energy: -97.860956
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -28.870
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -228.055516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.264196 (E_RNA)
where:
Base-Base interactions energy: -155.474
where: short stacking energy: -68.014
Base-Backbone interact. energy: -0.342
local terms energy: -74.182710
where:
bonds (distance) C4'-P energy: -11.535
bonds (distance) P-C4' energy: -16.263
flat angles C4'-P-C4' energy: -17.453
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -16.933
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -225.547191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.547191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.657096 (E_RNA)
where:
Base-Base interactions energy: -145.348
where: short stacking energy: -61.219
Base-Backbone interact. energy: -0.195
local terms energy: -80.114049
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -16.706
flat angles C4'-P-C4' energy: -17.035
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -17.641
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: 408
Temperature: 1.092857
Total energy: -207.794776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.794776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.706145 (E_RNA)
where:
Base-Base interactions energy: -142.049
where: short stacking energy: -59.445
Base-Backbone interact. energy: -0.490
local terms energy: -66.166847
where:
bonds (distance) C4'-P energy: -11.669
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -14.144
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -16.698
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -175.303464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.303464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.254492 (E_RNA)
where:
Base-Base interactions energy: -116.280
where: short stacking energy: -39.549
Base-Backbone interact. energy: -0.080
local terms energy: -61.894838
where:
bonds (distance) C4'-P energy: -11.567
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -14.797
flat angles P-C4'-P energy: -10.712
tors. eta vs tors. theta energy: -4.956
Dist. restrs. and SS energy: 2.951 (S_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: 408
Temperature: 1.221429
Total energy: -178.885702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.885702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.085978 (E_RNA)
where:
Base-Base interactions energy: -118.598
where: short stacking energy: -41.304
Base-Backbone interact. energy: 1.011
local terms energy: -61.498264
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -14.072
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -6.499
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -149.851189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.851189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.252876 (E_RNA)
where:
Base-Base interactions energy: -103.916
where: short stacking energy: -46.692
Base-Backbone interact. energy: 0.989
local terms energy: -51.325668
where:
bonds (distance) C4'-P energy: -16.828
bonds (distance) P-C4' energy: -8.780
flat angles C4'-P-C4' energy: -9.896
flat angles P-C4'-P energy: -7.069
tors. eta vs tors. theta energy: -8.752
Dist. restrs. and SS energy: 4.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -118.103779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.103779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.371736 (E_RNA)
where:
Base-Base interactions energy: -77.875
where: short stacking energy: -32.714
Base-Backbone interact. energy: -0.394
local terms energy: -50.495443
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -13.031
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -8.048
tors. eta vs tors. theta energy: -0.892
Dist. restrs. and SS energy: 10.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -273.325835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.325835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.896000 (E_RNA)
where:
Base-Base interactions energy: -186.747
where: short stacking energy: -86.456
Base-Backbone interact. energy: -0.000
local terms energy: -87.514149
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -28.285
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -218.812345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.812345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.016153 (E_RNA)
where:
Base-Base interactions energy: -140.941
where: short stacking energy: -57.022
Base-Backbone interact. energy: -0.180
local terms energy: -77.894574
where:
bonds (distance) C4'-P energy: -18.946
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -18.430
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -14.622
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -219.775304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.775304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.403087 (E_RNA)
where:
Base-Base interactions energy: -154.281
where: short stacking energy: -60.775
Base-Backbone interact. energy: 0.535
local terms energy: -68.805563
where:
bonds (distance) C4'-P energy: -12.126
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -9.760
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -19.230
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -212.992514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.335293 (E_RNA)
where:
Base-Base interactions energy: -138.473
where: short stacking energy: -56.631
Base-Backbone interact. energy: -1.338
local terms energy: -73.524516
where:
bonds (distance) C4'-P energy: -16.410
bonds (distance) P-C4' energy: -15.499
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -12.584
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: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -167.696633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.696633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.236749 (E_RNA)
where:
Base-Base interactions energy: -108.219
where: short stacking energy: -48.946
Base-Backbone interact. energy: -0.325
local terms energy: -62.692839
where:
bonds (distance) C4'-P energy: -10.195
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -16.146
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -9.138
Dist. restrs. and SS energy: 3.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -140.687606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.687606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.771395 (E_RNA)
where:
Base-Base interactions energy: -84.365
where: short stacking energy: -31.917
Base-Backbone interact. energy: -0.116
local terms energy: -63.291117
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -10.511
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -8.840
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -193.050393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.050393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.183466 (E_RNA)
where:
Base-Base interactions energy: -124.617
where: short stacking energy: -48.734
Base-Backbone interact. energy: -0.854
local terms energy: -67.712634
where:
bonds (distance) C4'-P energy: -12.970
bonds (distance) P-C4' energy: -13.871
flat angles C4'-P-C4' energy: -15.618
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -122.774479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.774479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.587343 (E_RNA)
where:
Base-Base interactions energy: -80.410
where: short stacking energy: -17.468
Base-Backbone interact. energy: -0.224
local terms energy: -52.022028
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -11.800
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: 0.668
Dist. restrs. and SS energy: 9.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -277.844744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.161319 (E_RNA)
where:
Base-Base interactions energy: -190.408
where: short stacking energy: -90.211
Base-Backbone interact. energy: -0.000
local terms energy: -87.752796
where:
bonds (distance) C4'-P energy: -16.002
bonds (distance) P-C4' energy: -10.960
flat angles C4'-P-C4' energy: -19.099
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -28.127
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: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -230.176838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.176838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.080216 (E_RNA)
where:
Base-Base interactions energy: -154.809
where: short stacking energy: -68.594
Base-Backbone interact. energy: -0.181
local terms energy: -76.090358
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -16.983
flat angles P-C4'-P energy: -9.962
tors. eta vs tors. theta energy: -17.057
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -219.913599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.913599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.851120 (E_RNA)
where:
Base-Base interactions energy: -147.536
where: short stacking energy: -62.218
Base-Backbone interact. energy: -0.301
local terms energy: -73.972424
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -17.056
flat angles C4'-P-C4' energy: -14.331
flat angles P-C4'-P energy: -9.424
tors. eta vs tors. theta energy: -16.514
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -212.117052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.117052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.476660 (E_RNA)
where:
Base-Base interactions energy: -139.462
where: short stacking energy: -57.263
Base-Backbone interact. energy: 0.104
local terms energy: -73.119129
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -12.208
flat angles C4'-P-C4' energy: -18.171
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -17.098
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -171.544428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.544428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.077283 (E_RNA)
where:
Base-Base interactions energy: -113.437
where: short stacking energy: -51.880
Base-Backbone interact. energy: 0.184
local terms energy: -61.824000
where:
bonds (distance) C4'-P energy: -11.090
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -16.253
flat angles P-C4'-P energy: -9.469
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. 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: -164.128214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.128214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.504847 (E_RNA)
where:
Base-Base interactions energy: -108.670
where: short stacking energy: -49.228
Base-Backbone interact. energy: -0.012
local terms energy: -62.485876
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -13.721
flat angles P-C4'-P energy: -9.288
tors. eta vs tors. theta energy: -9.544
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -165.099313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.099313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.763572 (E_RNA)
where:
Base-Base interactions energy: -114.820
where: short stacking energy: -41.505
Base-Backbone interact. energy: -0.305
local terms energy: -51.638330
where:
bonds (distance) C4'-P energy: -10.357
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -9.160
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -6.734
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -124.046184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.046184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.542243 (E_RNA)
where:
Base-Base interactions energy: -81.448
where: short stacking energy: -20.856
Base-Backbone interact. energy: -0.457
local terms energy: -44.432888
where:
bonds (distance) C4'-P energy: -6.282
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -8.827
tors. eta vs tors. theta energy: -0.259
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -281.719065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.719065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.831232 (E_RNA)
where:
Base-Base interactions energy: -188.863
where: short stacking energy: -92.268
Base-Backbone interact. energy: -0.001
local terms energy: -92.967092
where:
bonds (distance) C4'-P energy: -13.656
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -18.180
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -28.063
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -220.591321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.591321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.865651 (E_RNA)
where:
Base-Base interactions energy: -141.240
where: short stacking energy: -57.977
Base-Backbone interact. energy: -0.110
local terms energy: -79.515298
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -17.733
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -206.932490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.932490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.596324 (E_RNA)
where:
Base-Base interactions energy: -131.239
where: short stacking energy: -56.314
Base-Backbone interact. energy: -0.372
local terms energy: -76.432744
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -17.774
flat angles C4'-P-C4' energy: -17.954
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -15.378
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -193.998745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.998745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.132806 (E_RNA)
where:
Base-Base interactions energy: -125.730
where: short stacking energy: -47.397
Base-Backbone interact. energy: -0.762
local terms energy: -67.640197
where:
bonds (distance) C4'-P energy: -14.473
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -12.658
flat angles P-C4'-P energy: -10.580
tors. eta vs tors. theta energy: -13.399
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: 3
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -174.058068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.058068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.205086 (E_RNA)
where:
Base-Base interactions energy: -114.370
where: short stacking energy: -45.342
Base-Backbone interact. energy: 0.279
local terms energy: -62.113898
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -16.046
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -7.119
tors. eta vs tors. theta energy: -6.833
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -162.818612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.818612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.928122 (E_RNA)
where:
Base-Base interactions energy: -113.855
where: short stacking energy: -29.685
Base-Backbone interact. energy: 0.629
local terms energy: -50.701786
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -10.837
flat angles C4'-P-C4' energy: -7.482
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -6.199
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -165.420417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.420417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.110760 (E_RNA)
where:
Base-Base interactions energy: -107.788
where: short stacking energy: -42.119
Base-Backbone interact. energy: -0.034
local terms energy: -67.136492
where:
bonds (distance) C4'-P energy: -16.296
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -14.496
flat angles P-C4'-P energy: -12.333
tors. eta vs tors. theta energy: -8.641
Dist. restrs. and SS energy: 5.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -135.095413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.095413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.228706 (E_RNA)
where:
Base-Base interactions energy: -84.563
where: short stacking energy: -33.394
Base-Backbone interact. energy: -0.260
local terms energy: -55.191600
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -11.444
flat angles C4'-P-C4' energy: -13.894
flat angles P-C4'-P energy: -9.426
tors. eta vs tors. theta energy: -6.078
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -275.861212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.861212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.093373 (E_RNA)
where:
Base-Base interactions energy: -182.213
where: short stacking energy: -86.440
Base-Backbone interact. energy: -0.001
local terms energy: -93.879381
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -14.303
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -28.791
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -222.385386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.385386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.801617 (E_RNA)
where:
Base-Base interactions energy: -147.786
where: short stacking energy: -61.999
Base-Backbone interact. energy: -0.354
local terms energy: -74.661550
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -13.273
flat angles C4'-P-C4' energy: -16.889
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -16.511
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: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -203.088908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.088908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.478861 (E_RNA)
where:
Base-Base interactions energy: -126.642
where: short stacking energy: -42.366
Base-Backbone interact. energy: -0.660
local terms energy: -76.176768
where:
bonds (distance) C4'-P energy: -13.971
bonds (distance) P-C4' energy: -19.585
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -11.468
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: 4, replica: 2
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -213.190030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.190030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.947266 (E_RNA)
where:
Base-Base interactions energy: -146.474
where: short stacking energy: -57.457
Base-Backbone interact. energy: -0.366
local terms energy: -69.124505
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -17.690
flat angles P-C4'-P energy: -6.305
tors. eta vs tors. theta energy: -14.817
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -161.960822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.960822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.801427 (E_RNA)
where:
Base-Base interactions energy: -108.584
where: short stacking energy: -40.032
Base-Backbone interact. energy: -0.810
local terms energy: -54.408106
where:
bonds (distance) C4'-P energy: -9.106
bonds (distance) P-C4' energy: -14.761
flat angles C4'-P-C4' energy: -9.492
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -9.088
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -178.419790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.419790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.056018 (E_RNA)
where:
Base-Base interactions energy: -114.457
where: short stacking energy: -43.843
Base-Backbone interact. energy: -0.938
local terms energy: -67.660845
where:
bonds (distance) C4'-P energy: -15.458
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -15.512
flat angles P-C4'-P energy: -7.123
tors. eta vs tors. theta energy: -11.912
Dist. restrs. and SS energy: 4.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -152.977319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.977319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.248779 (E_RNA)
where:
Base-Base interactions energy: -114.724
where: short stacking energy: -41.982
Base-Backbone interact. energy: 0.391
local terms energy: -46.399971
where:
bonds (distance) C4'-P energy: -4.429
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -9.899
flat angles P-C4'-P energy: -11.480
tors. eta vs tors. theta energy: -5.712
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -137.068623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.068623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.792199 (E_RNA)
where:
Base-Base interactions energy: -91.774
where: short stacking energy: -34.354
Base-Backbone interact. energy: -1.327
local terms energy: -52.485151
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -15.764
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -3.808
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -277.725803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.725803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.968060 (E_RNA)
where:
Base-Base interactions energy: -184.855
where: short stacking energy: -89.391
Base-Backbone interact. energy: -0.001
local terms energy: -93.112777
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -14.211
flat angles C4'-P-C4' energy: -17.481
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -27.702
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -222.303080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.501400 (E_RNA)
where:
Base-Base interactions energy: -156.079
where: short stacking energy: -71.757
Base-Backbone interact. energy: 0.458
local terms energy: -67.639589
where:
bonds (distance) C4'-P energy: -11.022
bonds (distance) P-C4' energy: -11.541
flat angles C4'-P-C4' energy: -18.988
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -15.049
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -199.017886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.017886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.290603 (E_RNA)
where:
Base-Base interactions energy: -126.164
where: short stacking energy: -45.149
Base-Backbone interact. energy: -0.614
local terms energy: -72.512097
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -15.980
flat angles C4'-P-C4' energy: -18.614
flat angles P-C4'-P energy: -11.422
tors. eta vs tors. theta energy: -9.201
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -218.413724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.413724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.797155 (E_RNA)
where:
Base-Base interactions energy: -147.740
where: short stacking energy: -60.374
Base-Backbone interact. energy: -0.082
local terms energy: -71.555457
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -13.876
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -12.457
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -168.063513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.063513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.248919 (E_RNA)
where:
Base-Base interactions energy: -111.495
where: short stacking energy: -44.508
Base-Backbone interact. energy: 0.850
local terms energy: -59.604388
where:
bonds (distance) C4'-P energy: -14.128
bonds (distance) P-C4' energy: -14.686
flat angles C4'-P-C4' energy: -14.223
flat angles P-C4'-P energy: -8.627
tors. eta vs tors. theta energy: -7.941
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -173.357065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.711097 (E_RNA)
where:
Base-Base interactions energy: -118.328
where: short stacking energy: -43.935
Base-Backbone interact. energy: -0.548
local terms energy: -60.036710
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -6.331
flat angles P-C4'-P energy: -10.059
tors. eta vs tors. theta energy: -13.128
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -159.503397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.503397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.225093 (E_RNA)
where:
Base-Base interactions energy: -105.932
where: short stacking energy: -49.343
Base-Backbone interact. energy: -0.419
local terms energy: -60.007770
where:
bonds (distance) C4'-P energy: -14.339
bonds (distance) P-C4' energy: -9.013
flat angles C4'-P-C4' energy: -13.775
flat angles P-C4'-P energy: -8.838
tors. eta vs tors. theta energy: -14.043
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -146.941530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.941530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.380765 (E_RNA)
where:
Base-Base interactions energy: -100.582
where: short stacking energy: -39.604
Base-Backbone interact. energy: -0.228
local terms energy: -53.553025
where:
bonds (distance) C4'-P energy: -11.989
bonds (distance) P-C4' energy: -11.240
flat angles C4'-P-C4' energy: -14.461
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -10.276
Dist. restrs. and SS energy: 6.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -271.748483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.748483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.400491 (E_RNA)
where:
Base-Base interactions energy: -181.304
where: short stacking energy: -83.520
Base-Backbone interact. energy: -0.002
local terms energy: -91.095178
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -17.091
flat angles C4'-P-C4' energy: -14.672
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -25.828
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: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -218.331890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.331890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.938398 (E_RNA)
where:
Base-Base interactions energy: -139.252
where: short stacking energy: -57.660
Base-Backbone interact. energy: 0.514
local terms energy: -80.200223
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -17.400
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -13.156
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -197.166285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.527527 (E_RNA)
where:
Base-Base interactions energy: -133.060
where: short stacking energy: -52.499
Base-Backbone interact. energy: -0.416
local terms energy: -65.052100
where:
bonds (distance) C4'-P energy: -7.950
bonds (distance) P-C4' energy: -18.000
flat angles C4'-P-C4' energy: -15.620
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -10.580
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. 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: -193.360423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.360423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.948662 (E_RNA)
where:
Base-Base interactions energy: -128.488
where: short stacking energy: -46.422
Base-Backbone interact. energy: -0.615
local terms energy: -64.845995
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -16.692
flat angles P-C4'-P energy: -9.395
tors. eta vs tors. theta energy: -6.266
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: 5, replica: 7
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -158.872248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.872248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.500079 (E_RNA)
where:
Base-Base interactions energy: -103.474
where: short stacking energy: -34.229
Base-Backbone interact. energy: -0.963
local terms energy: -58.063156
where:
bonds (distance) C4'-P energy: -11.747
bonds (distance) P-C4' energy: -12.337
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -7.233
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -141.022706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.022706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.117401 (E_RNA)
where:
Base-Base interactions energy: -89.944
where: short stacking energy: -30.196
Base-Backbone interact. energy: -0.742
local terms energy: -53.431563
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -13.460
flat angles C4'-P-C4' energy: -10.150
flat angles P-C4'-P energy: -8.059
tors. eta vs tors. theta energy: -9.224
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -146.527505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.527505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.805953 (E_RNA)
where:
Base-Base interactions energy: -86.303
where: short stacking energy: -27.360
Base-Backbone interact. energy: -0.147
local terms energy: -65.882557
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -7.507
tors. eta vs tors. theta energy: -10.933
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -129.181830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.181830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.564659 (E_RNA)
where:
Base-Base interactions energy: -83.327
where: short stacking energy: -22.433
Base-Backbone interact. energy: -0.534
local terms energy: -48.703860
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -9.614
flat angles C4'-P-C4' energy: -7.258
flat angles P-C4'-P energy: -11.828
tors. eta vs tors. theta energy: -5.499
Dist. restrs. and SS energy: 3.383 (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: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -267.411212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.604243 (E_RNA)
where:
Base-Base interactions energy: -175.548
where: short stacking energy: -85.469
Base-Backbone interact. energy: -0.001
local terms energy: -92.054850
where:
bonds (distance) C4'-P energy: -17.238
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -17.510
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -28.328
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -219.619848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.619848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.671639 (E_RNA)
where:
Base-Base interactions energy: -136.374
where: short stacking energy: -56.603
Base-Backbone interact. energy: -0.356
local terms energy: -82.941580
where:
bonds (distance) C4'-P energy: -16.222
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -17.919
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -17.574
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: 415
Temperature: 1.028571
Total energy: -186.305928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.305928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.668896 (E_RNA)
where:
Base-Base interactions energy: -131.077
where: short stacking energy: -53.733
Base-Backbone interact. energy: -0.221
local terms energy: -60.151921
where:
bonds (distance) C4'-P energy: -14.618
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -11.421
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -11.839
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.781 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -204.051665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.105283 (E_RNA)
where:
Base-Base interactions energy: -139.298
where: short stacking energy: -57.032
Base-Backbone interact. energy: -0.546
local terms energy: -64.260846
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -11.742
flat angles C4'-P-C4' energy: -17.583
flat angles P-C4'-P energy: -7.298
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -166.449354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.449354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.632257 (E_RNA)
where:
Base-Base interactions energy: -119.854
where: short stacking energy: -41.623
Base-Backbone interact. energy: -0.928
local terms energy: -47.910598
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -12.513
flat angles C4'-P-C4' energy: -14.070
flat angles P-C4'-P energy: -2.611
tors. eta vs tors. theta energy: -10.677
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -156.696692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.081976 (E_RNA)
where:
Base-Base interactions energy: -99.371
where: short stacking energy: -40.320
Base-Backbone interact. energy: 0.031
local terms energy: -65.214255
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -12.907
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -7.307
tors. eta vs tors. theta energy: -8.462
Dist. restrs. and SS energy: 7.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -137.187233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.187233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.251311 (E_RNA)
where:
Base-Base interactions energy: -78.300
where: short stacking energy: -30.606
Base-Backbone interact. energy: -0.786
local terms energy: -60.165540
where:
bonds (distance) C4'-P energy: -16.620
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -14.075
flat angles P-C4'-P energy: -8.534
tors. eta vs tors. theta energy: -4.433
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -141.106568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.074624 (E_RNA)
where:
Base-Base interactions energy: -96.006
where: short stacking energy: -42.770
Base-Backbone interact. energy: -0.286
local terms energy: -52.598502
where:
bonds (distance) C4'-P energy: -13.277
bonds (distance) P-C4' energy: -13.091
flat angles C4'-P-C4' energy: -7.444
flat angles P-C4'-P energy: -11.087
tors. eta vs tors. theta energy: -7.700
Dist. restrs. and SS energy: 5.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -271.578485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.578485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.055886 (E_RNA)
where:
Base-Base interactions energy: -181.297
where: short stacking energy: -84.536
Base-Backbone interact. energy: -0.002
local terms energy: -90.756869
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -20.238
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: -28.723
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -203.492203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.492203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.693946 (E_RNA)
where:
Base-Base interactions energy: -130.829
where: short stacking energy: -47.546
Base-Backbone interact. energy: -0.036
local terms energy: -72.834355
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -20.676
flat angles C4'-P-C4' energy: -15.452
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -12.792
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -213.504816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.504816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.735673 (E_RNA)
where:
Base-Base interactions energy: -143.258
where: short stacking energy: -56.615
Base-Backbone interact. energy: -0.705
local terms energy: -69.773626
where:
bonds (distance) C4'-P energy: -10.550
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -18.578
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -10.668
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -177.496461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.496461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.479901 (E_RNA)
where:
Base-Base interactions energy: -119.846
where: short stacking energy: -44.302
Base-Backbone interact. energy: -0.488
local terms energy: -65.291010
where:
bonds (distance) C4'-P energy: -14.654
bonds (distance) P-C4' energy: -12.511
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -9.567
tors. eta vs tors. theta energy: -9.555
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -161.661524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.661524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.536886 (E_RNA)
where:
Base-Base interactions energy: -96.541
where: short stacking energy: -35.310
Base-Backbone interact. energy: -1.466
local terms energy: -66.139822
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -16.475
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -8.354
tors. eta vs tors. theta energy: -8.843
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -157.809178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.809178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.423848 (E_RNA)
where:
Base-Base interactions energy: -113.988
where: short stacking energy: -49.074
Base-Backbone interact. energy: 0.540
local terms energy: -50.396762
where:
bonds (distance) C4'-P energy: -5.613
bonds (distance) P-C4' energy: -15.365
flat angles C4'-P-C4' energy: -8.945
flat angles P-C4'-P energy: -7.097
tors. eta vs tors. theta energy: -13.377
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -153.696767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.696767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.044279 (E_RNA)
where:
Base-Base interactions energy: -106.060
where: short stacking energy: -30.642
Base-Backbone interact. energy: -0.117
local terms energy: -50.867140
where:
bonds (distance) C4'-P energy: -11.332
bonds (distance) P-C4' energy: -9.408
flat angles C4'-P-C4' energy: -17.918
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: -3.654
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -115.916559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.916559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.845764 (E_RNA)
where:
Base-Base interactions energy: -74.616
where: short stacking energy: -24.134
Base-Backbone interact. energy: -0.030
local terms energy: -44.200009
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -9.893
flat angles P-C4'-P energy: -1.485
tors. eta vs tors. theta energy: -2.773
Dist. restrs. and SS energy: 2.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -279.169890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.169890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.169890 (E_RNA)
where:
Base-Base interactions energy: -182.987
where: short stacking energy: -87.909
Base-Backbone interact. energy: -0.002
local terms energy: -96.180856
where:
bonds (distance) C4'-P energy: -18.409
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -14.648
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -28.359
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -212.753770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.753770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.075638 (E_RNA)
where:
Base-Base interactions energy: -149.129
where: short stacking energy: -59.740
Base-Backbone interact. energy: -0.761
local terms energy: -63.185607
where:
bonds (distance) C4'-P energy: -13.946
bonds (distance) P-C4' energy: -14.816
flat angles C4'-P-C4' energy: -11.734
flat angles P-C4'-P energy: -11.140
tors. eta vs tors. theta energy: -11.550
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: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -205.903710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.903710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.612833 (E_RNA)
where:
Base-Base interactions energy: -137.384
where: short stacking energy: -56.846
Base-Backbone interact. energy: -0.108
local terms energy: -71.693293
where:
bonds (distance) C4'-P energy: -14.460
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -12.265
flat angles P-C4'-P energy: -13.684
tors. eta vs tors. theta energy: -13.497
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -178.211262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.211262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.799609 (E_RNA)
where:
Base-Base interactions energy: -122.007
where: short stacking energy: -46.150
Base-Backbone interact. energy: -0.463
local terms energy: -60.331156
where:
bonds (distance) C4'-P energy: -11.775
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -13.920
flat angles P-C4'-P energy: -5.328
tors. eta vs tors. theta energy: -10.997
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -199.002667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.002667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.362387 (E_RNA)
where:
Base-Base interactions energy: -130.957
where: short stacking energy: -45.915
Base-Backbone interact. energy: -0.224
local terms energy: -68.932251
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -18.283
flat angles C4'-P-C4' energy: -12.084
flat angles P-C4'-P energy: -9.726
tors. eta vs tors. theta energy: -12.646
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -156.506490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.506490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.470370 (E_RNA)
where:
Base-Base interactions energy: -104.023
where: short stacking energy: -30.530
Base-Backbone interact. energy: -0.134
local terms energy: -56.520561
where:
bonds (distance) C4'-P energy: -6.321
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -15.707
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -6.273
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -156.704035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.704035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.933712 (E_RNA)
where:
Base-Base interactions energy: -103.098
where: short stacking energy: -42.794
Base-Backbone interact. energy: 1.531
local terms energy: -59.460075
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -8.920
flat angles P-C4'-P energy: -6.580
tors. eta vs tors. theta energy: -14.100
Dist. restrs. and SS energy: 4.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -132.780393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.780393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.364973 (E_RNA)
where:
Base-Base interactions energy: -86.096
where: short stacking energy: -28.088
Base-Backbone interact. energy: -0.493
local terms energy: -48.775695
where:
bonds (distance) C4'-P energy: -14.468
bonds (distance) P-C4' energy: -15.762
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -0.065
tors. eta vs tors. theta energy: -1.425
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -275.274725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.274725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.403406 (E_RNA)
where:
Base-Base interactions energy: -177.166
where: short stacking energy: -79.820
Base-Backbone interact. energy: -0.001
local terms energy: -98.349949
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -18.939
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -27.944
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -209.364297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.636549 (E_RNA)
where:
Base-Base interactions energy: -138.837
where: short stacking energy: -57.253
Base-Backbone interact. energy: -0.397
local terms energy: -70.403158
where:
bonds (distance) C4'-P energy: -15.610
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -5.451
tors. eta vs tors. theta energy: -13.080
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: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -206.421477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.421477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.922279 (E_RNA)
where:
Base-Base interactions energy: -136.386
where: short stacking energy: -55.103
Base-Backbone interact. energy: -0.086
local terms energy: -71.711001
where:
bonds (distance) C4'-P energy: -13.954
bonds (distance) P-C4' energy: -16.165
flat angles C4'-P-C4' energy: -17.506
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -13.564
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -175.434191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.434191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.690676 (E_RNA)
where:
Base-Base interactions energy: -120.668
where: short stacking energy: -46.491
Base-Backbone interact. energy: 5.546
local terms energy: -66.843331
where:
bonds (distance) C4'-P energy: -11.976
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -13.924
flat angles P-C4'-P energy: -10.549
tors. eta vs tors. theta energy: -11.783
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -188.153379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.153379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.364339 (E_RNA)
where:
Base-Base interactions energy: -123.718
where: short stacking energy: -54.051
Base-Backbone interact. energy: -0.368
local terms energy: -64.544341
where:
bonds (distance) C4'-P energy: -9.885
bonds (distance) P-C4' energy: -17.461
flat angles C4'-P-C4' energy: -13.355
flat angles P-C4'-P energy: -10.483
tors. eta vs tors. theta energy: -13.361
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -173.282086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.282086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.936812 (E_RNA)
where:
Base-Base interactions energy: -113.689
where: short stacking energy: -44.329
Base-Backbone interact. energy: -0.213
local terms energy: -64.034893
where:
bonds (distance) C4'-P energy: -14.058
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -10.412
flat angles P-C4'-P energy: -11.119
tors. eta vs tors. theta energy: -12.648
Dist. restrs. and SS energy: 4.655 (S_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: 418
Temperature: 1.285714
Total energy: -137.926315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.870929 (E_RNA)
where:
Base-Base interactions energy: -90.005
where: short stacking energy: -30.937
Base-Backbone interact. energy: -0.667
local terms energy: -51.199329
where:
bonds (distance) C4'-P energy: -11.944
bonds (distance) P-C4' energy: -13.891
flat angles C4'-P-C4' energy: -7.864
flat angles P-C4'-P energy: -10.760
tors. eta vs tors. theta energy: -6.741
Dist. restrs. and SS energy: 3.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -135.235194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.235194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.168309 (E_RNA)
where:
Base-Base interactions energy: -78.914
where: short stacking energy: -27.607
Base-Backbone interact. energy: -0.471
local terms energy: -62.782989
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -7.407
tors. eta vs tors. theta energy: -5.911
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -274.337046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.337046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.532858 (E_RNA)
where:
Base-Base interactions energy: -181.428
where: short stacking energy: -89.677
Base-Backbone interact. energy: -0.000
local terms energy: -93.104588
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -18.366
flat angles C4'-P-C4' energy: -16.256
flat angles P-C4'-P energy: -15.441
tors. eta vs tors. theta energy: -27.911
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -210.931905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.534017 (E_RNA)
where:
Base-Base interactions energy: -139.562
where: short stacking energy: -54.337
Base-Backbone interact. energy: 0.258
local terms energy: -72.724180
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -16.573
flat angles C4'-P-C4' energy: -12.372
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -13.912
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -218.330812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.330812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.416907 (E_RNA)
where:
Base-Base interactions energy: -149.128
where: short stacking energy: -64.550
Base-Backbone interact. energy: 0.522
local terms energy: -69.810237
where:
bonds (distance) C4'-P energy: -13.329
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -12.813
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -14.722
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -203.895437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.895437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.453122 (E_RNA)
where:
Base-Base interactions energy: -138.736
where: short stacking energy: -55.152
Base-Backbone interact. energy: -1.064
local terms energy: -65.781803
where:
bonds (distance) C4'-P energy: -13.540
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -16.748
flat angles P-C4'-P energy: -4.966
tors. eta vs tors. theta energy: -12.360
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -163.830005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.830005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.032690 (E_RNA)
where:
Base-Base interactions energy: -106.624
where: short stacking energy: -33.741
Base-Backbone interact. energy: -0.254
local terms energy: -60.438970
where:
bonds (distance) C4'-P energy: -13.908
bonds (distance) P-C4' energy: -14.426
flat angles C4'-P-C4' energy: -13.869
flat angles P-C4'-P energy: -8.178
tors. eta vs tors. theta energy: -10.057
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -121.979266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.979266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.515638 (E_RNA)
where:
Base-Base interactions energy: -80.757
where: short stacking energy: -35.140
Base-Backbone interact. energy: -0.366
local terms energy: -51.392603
where:
bonds (distance) C4'-P energy: -13.171
bonds (distance) P-C4' energy: -10.205
flat angles C4'-P-C4' energy: -13.892
flat angles P-C4'-P energy: -6.961
tors. eta vs tors. theta energy: -7.163
Dist. restrs. and SS energy: 10.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -138.549024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.549024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.081799 (E_RNA)
where:
Base-Base interactions energy: -94.850
where: short stacking energy: -33.298
Base-Backbone interact. energy: 0.573
local terms energy: -48.804637
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -15.684
flat angles C4'-P-C4' energy: -13.892
flat angles P-C4'-P energy: -2.799
tors. eta vs tors. theta energy: -1.933
Dist. restrs. and SS energy: 4.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -120.714562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.714562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.435263 (E_RNA)
where:
Base-Base interactions energy: -73.969
where: short stacking energy: -19.623
Base-Backbone interact. energy: 0.516
local terms energy: -52.982343
where:
bonds (distance) C4'-P energy: -13.669
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -10.648
flat angles P-C4'-P energy: -5.813
tors. eta vs tors. theta energy: -5.305
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. 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: -276.153617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.153617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.277065 (E_RNA)
where:
Base-Base interactions energy: -186.336
where: short stacking energy: -84.263
Base-Backbone interact. energy: -0.001
local terms energy: -89.940666
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -17.496
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -26.660
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: 420
Temperature: 0.964286
Total energy: -231.743188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.743188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.775541 (E_RNA)
where:
Base-Base interactions energy: -155.475
where: short stacking energy: -65.362
Base-Backbone interact. energy: -0.349
local terms energy: -77.742891
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -16.324
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -15.131
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -220.169983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.169983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.321834 (E_RNA)
where:
Base-Base interactions energy: -153.415
where: short stacking energy: -64.136
Base-Backbone interact. energy: -0.355
local terms energy: -66.552577
where:
bonds (distance) C4'-P energy: -12.746
bonds (distance) P-C4' energy: -13.460
flat angles C4'-P-C4' energy: -16.046
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -12.091
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -198.800673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.800673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.052849 (E_RNA)
where:
Base-Base interactions energy: -133.884
where: short stacking energy: -52.429
Base-Backbone interact. energy: -0.250
local terms energy: -65.870509
where:
bonds (distance) C4'-P energy: -8.403
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -14.713
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -16.396
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -129.621479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.621479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.244688 (E_RNA)
where:
Base-Base interactions energy: -80.341
where: short stacking energy: -27.923
Base-Backbone interact. energy: -0.456
local terms energy: -56.170018
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -18.955
flat angles C4'-P-C4' energy: -8.735
flat angles P-C4'-P energy: -5.612
tors. eta vs tors. theta energy: -2.663
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -133.264130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.264130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.058308 (E_RNA)
where:
Base-Base interactions energy: -85.151
where: short stacking energy: -34.418
Base-Backbone interact. energy: -1.645
local terms energy: -51.262771
where:
bonds (distance) C4'-P energy: -15.273
bonds (distance) P-C4' energy: -11.393
flat angles C4'-P-C4' energy: -9.563
flat angles P-C4'-P energy: -7.756
tors. eta vs tors. theta energy: -7.279
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -143.805958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.805958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.687039 (E_RNA)
where:
Base-Base interactions energy: -95.935
where: short stacking energy: -30.078
Base-Backbone interact. energy: -0.324
local terms energy: -52.881765
where:
bonds (distance) C4'-P energy: -13.453
bonds (distance) P-C4' energy: -12.760
flat angles C4'-P-C4' energy: -16.882
flat angles P-C4'-P energy: -3.430
tors. eta vs tors. theta energy: -6.356
Dist. restrs. and SS energy: 4.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -117.059659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.059659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.850799 (E_RNA)
where:
Base-Base interactions energy: -74.377
where: short stacking energy: -28.373
Base-Backbone interact. energy: 0.175
local terms energy: -47.648975
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -9.729
flat angles C4'-P-C4' energy: -10.381
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -2.572
Dist. restrs. and SS energy: 4.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -273.295566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.391167 (E_RNA)
where:
Base-Base interactions energy: -180.596
where: short stacking energy: -83.047
Base-Backbone interact. energy: -0.001
local terms energy: -92.793978
where:
bonds (distance) C4'-P energy: -12.411
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -26.922
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: 4
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -224.512362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.776922 (E_RNA)
where:
Base-Base interactions energy: -148.829
where: short stacking energy: -66.849
Base-Backbone interact. energy: -0.223
local terms energy: -76.621078
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -14.930
flat angles C4'-P-C4' energy: -17.010
flat angles P-C4'-P energy: -9.652
tors. eta vs tors. theta energy: -16.268
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -207.134697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.134697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.264011 (E_RNA)
where:
Base-Base interactions energy: -135.381
where: short stacking energy: -56.577
Base-Backbone interact. energy: -0.664
local terms energy: -71.219140
where:
bonds (distance) C4'-P energy: -16.290
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -13.451
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -13.384
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: 2
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -211.976682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.976682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.241070 (E_RNA)
where:
Base-Base interactions energy: -146.184
where: short stacking energy: -59.669
Base-Backbone interact. energy: -0.288
local terms energy: -68.577411
where:
bonds (distance) C4'-P energy: -12.609
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -8.989
tors. eta vs tors. theta energy: -13.099
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -139.531393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.381018 (E_RNA)
where:
Base-Base interactions energy: -91.229
where: short stacking energy: -23.602
Base-Backbone interact. energy: -0.443
local terms energy: -49.708731
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -10.813
flat angles C4'-P-C4' energy: -13.040
flat angles P-C4'-P energy: -6.189
tors. eta vs tors. theta energy: -3.200
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -162.627076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.627076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.411253 (E_RNA)
where:
Base-Base interactions energy: -114.318
where: short stacking energy: -45.860
Base-Backbone interact. energy: -0.294
local terms energy: -50.918698
where:
bonds (distance) C4'-P energy: -15.427
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -1.951
tors. eta vs tors. theta energy: -5.460
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -147.573633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.573633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.725412 (E_RNA)
where:
Base-Base interactions energy: -92.231
where: short stacking energy: -34.445
Base-Backbone interact. energy: -0.952
local terms energy: -60.542505
where:
bonds (distance) C4'-P energy: -10.409
bonds (distance) P-C4' energy: -20.298
flat angles C4'-P-C4' energy: -13.086
flat angles P-C4'-P energy: -7.369
tors. eta vs tors. theta energy: -9.382
Dist. restrs. and SS energy: 6.152 (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: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -97.505515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.505515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.983048 (E_RNA)
where:
Base-Base interactions energy: -58.732
where: short stacking energy: -19.167
Base-Backbone interact. energy: -0.421
local terms energy: -44.830533
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -12.316
flat angles P-C4'-P energy: 0.048
tors. eta vs tors. theta energy: 0.167
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -279.211666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.211666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.286365 (E_RNA)
where:
Base-Base interactions energy: -184.886
where: short stacking energy: -89.665
Base-Backbone interact. energy: -0.000
local terms energy: -94.400632
where:
bonds (distance) C4'-P energy: -15.758
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -26.837
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: 4
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -223.708817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.708817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.867806 (E_RNA)
where:
Base-Base interactions energy: -145.855
where: short stacking energy: -56.146
Base-Backbone interact. energy: -0.292
local terms energy: -77.721439
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -17.229
flat angles C4'-P-C4' energy: -13.131
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -12.401
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -204.396724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.602232 (E_RNA)
where:
Base-Base interactions energy: -135.813
where: short stacking energy: -52.885
Base-Backbone interact. energy: -0.523
local terms energy: -68.265475
where:
bonds (distance) C4'-P energy: -11.693
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -13.499
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -11.891
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: 422
Temperature: 1.092857
Total energy: -205.268187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.403510 (E_RNA)
where:
Base-Base interactions energy: -142.404
where: short stacking energy: -61.149
Base-Backbone interact. energy: -0.373
local terms energy: -62.625968
where:
bonds (distance) C4'-P energy: -12.342
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -12.865
flat angles P-C4'-P energy: -8.379
tors. eta vs tors. theta energy: -12.025
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: 3
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -165.275305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.263630 (E_RNA)
where:
Base-Base interactions energy: -109.613
where: short stacking energy: -36.532
Base-Backbone interact. energy: -0.228
local terms energy: -59.536092
where:
bonds (distance) C4'-P energy: -11.064
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -15.361
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -8.698
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -156.120738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.120738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.500242 (E_RNA)
where:
Base-Base interactions energy: -100.449
where: short stacking energy: -32.242
Base-Backbone interact. energy: -0.389
local terms energy: -58.487538
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -14.397
flat angles P-C4'-P energy: -3.266
tors. eta vs tors. theta energy: -4.944
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -128.278937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.278937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.085700 (E_RNA)
where:
Base-Base interactions energy: -80.363
where: short stacking energy: -40.463
Base-Backbone interact. energy: -0.695
local terms energy: -53.027564
where:
bonds (distance) C4'-P energy: -13.379
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -9.519
flat angles P-C4'-P energy: -5.605
tors. eta vs tors. theta energy: -6.859
Dist. restrs. and SS energy: 5.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -112.713793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.713793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.677341 (E_RNA)
where:
Base-Base interactions energy: -74.996
where: short stacking energy: -22.892
Base-Backbone interact. energy: -0.052
local terms energy: -40.629892
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -6.442
flat angles C4'-P-C4' energy: -4.653
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -2.406
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. 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: -274.337349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.337349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.395050 (E_RNA)
where:
Base-Base interactions energy: -185.514
where: short stacking energy: -91.202
Base-Backbone interact. energy: -0.000
local terms energy: -88.881025
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -17.729
flat angles P-C4'-P energy: -12.105
tors. eta vs tors. theta energy: -26.804
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: 423
Temperature: 0.964286
Total energy: -215.940984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.940984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.822193 (E_RNA)
where:
Base-Base interactions energy: -142.745
where: short stacking energy: -60.765
Base-Backbone interact. energy: -0.175
local terms energy: -73.902739
where:
bonds (distance) C4'-P energy: -13.172
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -12.417
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: -16.534
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -220.931587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.931587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.434452 (E_RNA)
where:
Base-Base interactions energy: -150.442
where: short stacking energy: -64.749
Base-Backbone interact. energy: -0.434
local terms energy: -70.558297
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -16.791
flat angles C4'-P-C4' energy: -16.579
flat angles P-C4'-P energy: -9.068
tors. eta vs tors. theta energy: -12.668
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -203.167915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.167915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.483081 (E_RNA)
where:
Base-Base interactions energy: -142.393
where: short stacking energy: -55.743
Base-Backbone interact. energy: -0.332
local terms energy: -60.758199
where:
bonds (distance) C4'-P energy: -9.237
bonds (distance) P-C4' energy: -15.122
flat angles C4'-P-C4' energy: -10.186
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -15.583
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: 3
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -175.311624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.311624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.002468 (E_RNA)
where:
Base-Base interactions energy: -113.222
where: short stacking energy: -38.631
Base-Backbone interact. energy: -0.098
local terms energy: -63.682797
where:
bonds (distance) C4'-P energy: -16.499
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -11.811
flat angles P-C4'-P energy: -4.878
tors. eta vs tors. theta energy: -11.935
Dist. restrs. and SS energy: 1.691 (S_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: 423
Temperature: 1.221429
Total energy: -172.306211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.306211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.438083 (E_RNA)
where:
Base-Base interactions energy: -122.692
where: short stacking energy: -41.337
Base-Backbone interact. energy: -0.286
local terms energy: -49.460378
where:
bonds (distance) C4'-P energy: -10.200
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -15.921
flat angles P-C4'-P energy: -8.998
tors. eta vs tors. theta energy: -6.981
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: 7
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -147.542499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.542499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.820598 (E_RNA)
where:
Base-Base interactions energy: -94.298
where: short stacking energy: -37.444
Base-Backbone interact. energy: -0.391
local terms energy: -58.860387
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -18.510
flat angles C4'-P-C4' energy: -12.450
flat angles P-C4'-P energy: -8.183
tors. eta vs tors. theta energy: -3.793
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -126.242899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.242899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.188615 (E_RNA)
where:
Base-Base interactions energy: -86.613
where: short stacking energy: -35.366
Base-Backbone interact. energy: -0.025
local terms energy: -44.550442
where:
bonds (distance) C4'-P energy: -14.257
bonds (distance) P-C4' energy: -11.463
flat angles C4'-P-C4' energy: -5.190
flat angles P-C4'-P energy: -6.830
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 4.946 (S_DIST_RNA)
chem. 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: -273.285066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.285066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.322151 (E_RNA)
where:
Base-Base interactions energy: -178.311
where: short stacking energy: -81.107
Base-Backbone interact. energy: -0.001
local terms energy: -95.009835
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -20.254
flat angles P-C4'-P energy: -9.856
tors. eta vs tors. theta energy: -28.250
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: 424
Temperature: 0.964286
Total energy: -216.973285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.973285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.039269 (E_RNA)
where:
Base-Base interactions energy: -147.599
where: short stacking energy: -57.470
Base-Backbone interact. energy: -0.879
local terms energy: -68.561683
where:
bonds (distance) C4'-P energy: -17.857
bonds (distance) P-C4' energy: -14.459
flat angles C4'-P-C4' energy: -12.656
flat angles P-C4'-P energy: -8.656
tors. eta vs tors. theta energy: -14.934
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: 424
Temperature: 1.028571
Total energy: -221.029719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.029719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.301314 (E_RNA)
where:
Base-Base interactions energy: -143.899
where: short stacking energy: -63.116
Base-Backbone interact. energy: -0.254
local terms energy: -77.148093
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -14.289
flat angles C4'-P-C4' energy: -16.707
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -16.806
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: 4
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -217.845162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.257902 (E_RNA)
where:
Base-Base interactions energy: -145.937
where: short stacking energy: -60.855
Base-Backbone interact. energy: 0.688
local terms energy: -73.008347
where:
bonds (distance) C4'-P energy: -11.262
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -16.122
flat angles P-C4'-P energy: -13.152
tors. eta vs tors. theta energy: -15.420
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: 8
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -180.482464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.482464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.296056 (E_RNA)
where:
Base-Base interactions energy: -122.656
where: short stacking energy: -46.879
Base-Backbone interact. energy: -0.392
local terms energy: -59.315188
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -16.355
flat angles C4'-P-C4' energy: -11.129
flat angles P-C4'-P energy: -6.003
tors. eta vs tors. theta energy: -10.594
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -173.784868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.784868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.460496 (E_RNA)
where:
Base-Base interactions energy: -115.496
where: short stacking energy: -36.659
Base-Backbone interact. energy: -0.166
local terms energy: -61.338025
where:
bonds (distance) C4'-P energy: -11.602
bonds (distance) P-C4' energy: -15.918
flat angles C4'-P-C4' energy: -11.891
flat angles P-C4'-P energy: -11.878
tors. eta vs tors. theta energy: -10.048
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -131.036475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.036475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.590779 (E_RNA)
where:
Base-Base interactions energy: -82.803
where: short stacking energy: -29.676
Base-Backbone interact. energy: -0.328
local terms energy: -52.200447
where:
bonds (distance) C4'-P energy: -14.017
bonds (distance) P-C4' energy: -11.624
flat angles C4'-P-C4' energy: -12.284
flat angles P-C4'-P energy: -11.031
tors. eta vs tors. theta energy: -3.244
Dist. restrs. and SS energy: 3.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -108.435828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.435828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.846943 (E_RNA)
where:
Base-Base interactions energy: -65.246
where: short stacking energy: -19.612
Base-Backbone interact. energy: -0.019
local terms energy: -52.581626
where:
bonds (distance) C4'-P energy: -14.716
bonds (distance) P-C4' energy: -11.580
flat angles C4'-P-C4' energy: -14.439
flat angles P-C4'-P energy: -6.897
tors. eta vs tors. theta energy: -4.949
Dist. restrs. and SS energy: 9.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -280.349409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.349409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.435055 (E_RNA)
where:
Base-Base interactions energy: -189.620
where: short stacking energy: -94.150
Base-Backbone interact. energy: -0.001
local terms energy: -90.892674
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -15.187
flat angles C4'-P-C4' energy: -19.153
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -27.271
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -215.165429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.454515 (E_RNA)
where:
Base-Base interactions energy: -147.957
where: short stacking energy: -62.982
Base-Backbone interact. energy: -0.219
local terms energy: -67.278047
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -15.327
flat angles C4'-P-C4' energy: -12.237
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -13.631
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -198.281880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.281880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.405040 (E_RNA)
where:
Base-Base interactions energy: -136.919
where: short stacking energy: -47.821
Base-Backbone interact. energy: -0.531
local terms energy: -60.954539
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -13.591
flat angles P-C4'-P energy: -8.817
tors. eta vs tors. theta energy: -9.038
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -208.510994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.510994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.696936 (E_RNA)
where:
Base-Base interactions energy: -129.449
where: short stacking energy: -51.377
Base-Backbone interact. energy: -0.108
local terms energy: -79.139547
where:
bonds (distance) C4'-P energy: -17.613
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -14.494
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -173.207467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.422274 (E_RNA)
where:
Base-Base interactions energy: -110.870
where: short stacking energy: -43.935
Base-Backbone interact. energy: 1.309
local terms energy: -68.183118
where:
bonds (distance) C4'-P energy: -12.648
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -12.416
flat angles P-C4'-P energy: -10.507
tors. eta vs tors. theta energy: -13.124
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -173.499811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.437957 (E_RNA)
where:
Base-Base interactions energy: -111.218
where: short stacking energy: -43.828
Base-Backbone interact. energy: -0.343
local terms energy: -67.700073
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -16.490
flat angles C4'-P-C4' energy: -16.421
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -9.567
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -99.351729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.351729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.347133 (E_RNA)
where:
Base-Base interactions energy: -70.900
where: short stacking energy: -19.102
Base-Backbone interact. energy: 0.165
local terms energy: -33.929672
where:
bonds (distance) C4'-P energy: -5.637
bonds (distance) P-C4' energy: -18.401
flat angles C4'-P-C4' energy: -0.972
flat angles P-C4'-P energy: -9.632
tors. eta vs tors. theta energy: 0.711
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -144.853192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.337932 (E_RNA)
where:
Base-Base interactions energy: -99.792
where: short stacking energy: -36.175
Base-Backbone interact. energy: -0.185
local terms energy: -49.360586
where:
bonds (distance) C4'-P energy: -7.724
bonds (distance) P-C4' energy: -12.559
flat angles C4'-P-C4' energy: -16.101
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -0.627
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. 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: -273.849949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.849949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.096807 (E_RNA)
where:
Base-Base interactions energy: -185.814
where: short stacking energy: -87.848
Base-Backbone interact. energy: -0.001
local terms energy: -88.470701
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -14.049
flat angles C4'-P-C4' energy: -19.326
flat angles P-C4'-P energy: -12.538
tors. eta vs tors. theta energy: -26.728
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -227.695317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.695317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.775340 (E_RNA)
where:
Base-Base interactions energy: -149.779
where: short stacking energy: -62.776
Base-Backbone interact. energy: -0.820
local terms energy: -77.175967
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -17.740
flat angles C4'-P-C4' energy: -13.419
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -13.029
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -205.266348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.266348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.886009 (E_RNA)
where:
Base-Base interactions energy: -134.989
where: short stacking energy: -52.970
Base-Backbone interact. energy: -0.161
local terms energy: -70.736108
where:
bonds (distance) C4'-P energy: -16.240
bonds (distance) P-C4' energy: -13.830
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -10.953
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -192.351716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.351716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.770681 (E_RNA)
where:
Base-Base interactions energy: -127.102
where: short stacking energy: -51.640
Base-Backbone interact. energy: -0.182
local terms energy: -65.486534
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -17.645
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -11.353
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: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -176.429473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.633066 (E_RNA)
where:
Base-Base interactions energy: -116.923
where: short stacking energy: -43.383
Base-Backbone interact. energy: 0.238
local terms energy: -64.656352
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -7.739
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -14.224
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -186.320653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.320653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.844702 (E_RNA)
where:
Base-Base interactions energy: -130.146
where: short stacking energy: -54.104
Base-Backbone interact. energy: -0.245
local terms energy: -64.481247
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -14.293
flat angles C4'-P-C4' energy: -14.009
flat angles P-C4'-P energy: -7.414
tors. eta vs tors. theta energy: -15.680
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -142.717022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.717022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.545005 (E_RNA)
where:
Base-Base interactions energy: -85.192
where: short stacking energy: -29.403
Base-Backbone interact. energy: -0.049
local terms energy: -60.303676
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -15.628
flat angles P-C4'-P energy: -7.367
tors. eta vs tors. theta energy: -1.603
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -117.258090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.258090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.274377 (E_RNA)
where:
Base-Base interactions energy: -74.721
where: short stacking energy: -18.703
Base-Backbone interact. energy: 1.339
local terms energy: -44.971674
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -14.156
flat angles C4'-P-C4' energy: -13.399
flat angles P-C4'-P energy: -4.530
tors. eta vs tors. theta energy: -0.001
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -278.566317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.566317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.730065 (E_RNA)
where:
Base-Base interactions energy: -186.642
where: short stacking energy: -89.599
Base-Backbone interact. energy: -0.001
local terms energy: -92.086883
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -21.468
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -27.152
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: 4
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -205.403741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.464984 (E_RNA)
where:
Base-Base interactions energy: -130.244
where: short stacking energy: -46.697
Base-Backbone interact. energy: -0.090
local terms energy: -76.130671
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -15.307
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -12.025
Dist. restrs. and SS energy: 1.061 (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: 5
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -206.346399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.346399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.814809 (E_RNA)
where:
Base-Base interactions energy: -138.555
where: short stacking energy: -55.750
Base-Backbone interact. energy: -0.587
local terms energy: -67.672831
where:
bonds (distance) C4'-P energy: -11.888
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -15.569
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -12.919
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: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -191.204593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.512470 (E_RNA)
where:
Base-Base interactions energy: -128.555
where: short stacking energy: -50.301
Base-Backbone interact. energy: -0.199
local terms energy: -62.759147
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -14.952
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -8.197
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: 3
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -171.243717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.243717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.813024 (E_RNA)
where:
Base-Base interactions energy: -118.045
where: short stacking energy: -51.431
Base-Backbone interact. energy: 1.445
local terms energy: -61.317651
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -11.552
flat angles C4'-P-C4' energy: -11.700
flat angles P-C4'-P energy: -8.540
tors. eta vs tors. theta energy: -13.747
Dist. restrs. and SS energy: 3.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -145.701620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.433966 (E_RNA)
where:
Base-Base interactions energy: -97.391
where: short stacking energy: -29.692
Base-Backbone interact. energy: -0.019
local terms energy: -56.331465
where:
bonds (distance) C4'-P energy: -15.627
bonds (distance) P-C4' energy: -12.961
flat angles C4'-P-C4' energy: -15.181
flat angles P-C4'-P energy: -4.295
tors. eta vs tors. theta energy: -8.267
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -194.773015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.773015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.058331 (E_RNA)
where:
Base-Base interactions energy: -135.514
where: short stacking energy: -61.546
Base-Backbone interact. energy: -0.120
local terms energy: -67.797976
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -10.578
flat angles C4'-P-C4' energy: -16.281
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -16.463
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.373 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -106.378169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.378169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.880553 (E_RNA)
where:
Base-Base interactions energy: -62.831
where: short stacking energy: -19.598
Base-Backbone interact. energy: 0.093
local terms energy: -53.055668
where:
bonds (distance) C4'-P energy: -16.339
bonds (distance) P-C4' energy: -14.082
flat angles C4'-P-C4' energy: -10.134
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -2.946
Dist. restrs. and SS energy: 7.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -276.012386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.012386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.213989 (E_RNA)
where:
Base-Base interactions energy: -183.401
where: short stacking energy: -89.196
Base-Backbone interact. energy: -0.001
local terms energy: -92.812610
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -18.117
flat angles P-C4'-P energy: -12.056
tors. eta vs tors. theta energy: -27.462
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: 4
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -216.321996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.321996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.817946 (E_RNA)
where:
Base-Base interactions energy: -143.682
where: short stacking energy: -64.824
Base-Backbone interact. energy: 2.349
local terms energy: -75.485296
where:
bonds (distance) C4'-P energy: -11.772
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -18.645
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -13.602
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -191.586581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.586581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.451652 (E_RNA)
where:
Base-Base interactions energy: -123.173
where: short stacking energy: -53.741
Base-Backbone interact. energy: -0.039
local terms energy: -69.239654
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -14.402
flat angles C4'-P-C4' energy: -16.894
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -11.804
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: 4, replica: 5
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -206.119580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.119580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.601053 (E_RNA)
where:
Base-Base interactions energy: -130.503
where: short stacking energy: -51.325
Base-Backbone interact. energy: 1.427
local terms energy: -77.525755
where:
bonds (distance) C4'-P energy: -18.702
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -13.411
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -13.251
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -165.203609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.200685 (E_RNA)
where:
Base-Base interactions energy: -106.812
where: short stacking energy: -33.152
Base-Backbone interact. energy: -0.385
local terms energy: -62.146307
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -13.731
flat angles C4'-P-C4' energy: -16.938
flat angles P-C4'-P energy: -7.619
tors. eta vs tors. theta energy: -5.512
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -175.742933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.742933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.885321 (E_RNA)
where:
Base-Base interactions energy: -129.894
where: short stacking energy: -48.087
Base-Backbone interact. energy: -0.229
local terms energy: -55.259516
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -18.337
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -11.644
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.497 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -121.618762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.618762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.231218 (E_RNA)
where:
Base-Base interactions energy: -82.272
where: short stacking energy: -32.445
Base-Backbone interact. energy: 4.149
local terms energy: -50.292053
where:
bonds (distance) C4'-P energy: -10.385
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -14.353
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -1.052
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -135.081763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.081763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.793463 (E_RNA)
where:
Base-Base interactions energy: -86.526
where: short stacking energy: -29.177
Base-Backbone interact. energy: -0.660
local terms energy: -51.607984
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -7.053
flat angles C4'-P-C4' energy: -12.094
flat angles P-C4'-P energy: -8.101
tors. eta vs tors. theta energy: -7.078
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -281.579922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.579922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.645525 (E_RNA)
where:
Base-Base interactions energy: -184.525
where: short stacking energy: -91.920
Base-Backbone interact. energy: -0.001
local terms energy: -97.119509
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -21.093
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -28.837
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -209.425089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.425089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.002060 (E_RNA)
where:
Base-Base interactions energy: -137.831
where: short stacking energy: -55.787
Base-Backbone interact. energy: -0.156
local terms energy: -72.015126
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -10.953
tors. eta vs tors. theta energy: -11.541
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -207.734911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.734911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.656438 (E_RNA)
where:
Base-Base interactions energy: -135.267
where: short stacking energy: -60.498
Base-Backbone interact. energy: -0.065
local terms energy: -73.453482
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -14.167
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -173.761450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.761450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.356370 (E_RNA)
where:
Base-Base interactions energy: -113.992
where: short stacking energy: -36.473
Base-Backbone interact. energy: 0.384
local terms energy: -64.063103
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -13.417
flat angles C4'-P-C4' energy: -15.535
flat angles P-C4'-P energy: -13.461
tors. eta vs tors. theta energy: -8.843
Dist. restrs. and SS energy: 3.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -201.315682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.481428 (E_RNA)
where:
Base-Base interactions energy: -138.548
where: short stacking energy: -61.295
Base-Backbone interact. energy: -0.393
local terms energy: -62.540491
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -14.901
flat angles C4'-P-C4' energy: -14.525
flat angles P-C4'-P energy: -7.676
tors. eta vs tors. theta energy: -11.321
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: 3
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -149.265298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.265298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.948301 (E_RNA)
where:
Base-Base interactions energy: -103.101
where: short stacking energy: -28.746
Base-Backbone interact. energy: -0.214
local terms energy: -49.451789
where:
bonds (distance) C4'-P energy: -11.157
bonds (distance) P-C4' energy: -11.174
flat angles C4'-P-C4' energy: -10.241
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -8.305
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -114.127976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.288437 (E_RNA)
where:
Base-Base interactions energy: -71.069
where: short stacking energy: -25.867
Base-Backbone interact. energy: -0.490
local terms energy: -54.672660
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -14.464
flat angles C4'-P-C4' energy: -16.736
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -0.980
Dist. restrs. and SS energy: 9.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -132.455925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.263385 (E_RNA)
where:
Base-Base interactions energy: -85.472
where: short stacking energy: -41.024
Base-Backbone interact. energy: -0.964
local terms energy: -50.826935
where:
bonds (distance) C4'-P energy: -9.181
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -6.226
flat angles P-C4'-P energy: -9.221
tors. eta vs tors. theta energy: -11.617
Dist. restrs. and SS energy: 4.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -276.615201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.615201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.629006 (E_RNA)
where:
Base-Base interactions energy: -183.096
where: short stacking energy: -86.086
Base-Backbone interact. energy: -0.001
local terms energy: -93.532518
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -20.310
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -27.379
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -198.736421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.736421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.986868 (E_RNA)
where:
Base-Base interactions energy: -130.044
where: short stacking energy: -54.998
Base-Backbone interact. energy: -0.187
local terms energy: -69.755911
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -13.737
flat angles C4'-P-C4' energy: -13.732
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -15.644
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -225.898669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.898669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.501504 (E_RNA)
where:
Base-Base interactions energy: -149.763
where: short stacking energy: -64.310
Base-Backbone interact. energy: -0.209
local terms energy: -76.696351
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -16.855
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -14.428
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -176.194795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.577359 (E_RNA)
where:
Base-Base interactions energy: -121.889
where: short stacking energy: -49.272
Base-Backbone interact. energy: -0.154
local terms energy: -57.534185
where:
bonds (distance) C4'-P energy: -10.695
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -13.157
flat angles P-C4'-P energy: -6.021
tors. eta vs tors. theta energy: -12.013
Dist. restrs. and SS energy: 3.383 (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: 5
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -187.128632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.128632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.775447 (E_RNA)
where:
Base-Base interactions energy: -124.114
where: short stacking energy: -45.003
Base-Backbone interact. energy: -0.750
local terms energy: -63.911399
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -10.928
flat angles P-C4'-P energy: -9.158
tors. eta vs tors. theta energy: -10.724
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -170.229212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.229212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.180164 (E_RNA)
where:
Base-Base interactions energy: -121.864
where: short stacking energy: -40.561
Base-Backbone interact. energy: -0.318
local terms energy: -54.610362
where:
bonds (distance) C4'-P energy: -12.476
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -10.744
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -7.196
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.612 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -154.741434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.741434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.331716 (E_RNA)
where:
Base-Base interactions energy: -95.933
where: short stacking energy: -34.751
Base-Backbone interact. energy: -0.729
local terms energy: -61.668782
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -17.579
flat angles C4'-P-C4' energy: -10.092
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -9.004
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -153.584753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.584753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.808520 (E_RNA)
where:
Base-Base interactions energy: -98.108
where: short stacking energy: -32.432
Base-Backbone interact. energy: -0.452
local terms energy: -61.917154
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -19.709
flat angles C4'-P-C4' energy: -9.956
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -7.670
Dist. restrs. and SS energy: 5.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -276.328627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.328627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.622940 (E_RNA)
where:
Base-Base interactions energy: -183.454
where: short stacking energy: -87.740
Base-Backbone interact. energy: -0.000
local terms energy: -93.169051
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -15.266
flat angles C4'-P-C4' energy: -18.934
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -27.090
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: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -220.577923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.349023 (E_RNA)
where:
Base-Base interactions energy: -147.182
where: short stacking energy: -57.131
Base-Backbone interact. energy: -0.265
local terms energy: -74.433951
where:
bonds (distance) C4'-P energy: -18.109
bonds (distance) P-C4' energy: -13.856
flat angles C4'-P-C4' energy: -17.344
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -13.207
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -201.546561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.546561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.164826 (E_RNA)
where:
Base-Base interactions energy: -139.077
where: short stacking energy: -61.187
Base-Backbone interact. energy: -0.075
local terms energy: -63.059422
where:
bonds (distance) C4'-P energy: -8.515
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -9.453
flat angles P-C4'-P energy: -10.421
tors. eta vs tors. theta energy: -16.563
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -210.978485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.978485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.910479 (E_RNA)
where:
Base-Base interactions energy: -140.572
where: short stacking energy: -54.780
Base-Backbone interact. energy: -0.336
local terms energy: -71.003302
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -16.544
flat angles C4'-P-C4' energy: -17.362
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -10.275
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -170.851201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.851201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.005834 (E_RNA)
where:
Base-Base interactions energy: -115.526
where: short stacking energy: -45.308
Base-Backbone interact. energy: -0.195
local terms energy: -60.285207
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -14.856
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -6.057
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -191.557143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.557143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.906169 (E_RNA)
where:
Base-Base interactions energy: -129.482
where: short stacking energy: -46.846
Base-Backbone interact. energy: -0.291
local terms energy: -62.133652
where:
bonds (distance) C4'-P energy: -9.779
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -13.935
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -12.709
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -146.548502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.548502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.028180 (E_RNA)
where:
Base-Base interactions energy: -98.987
where: short stacking energy: -40.760
Base-Backbone interact. energy: 1.916
local terms energy: -53.448064
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -13.099
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -6.170
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -156.722112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.722112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.575068 (E_RNA)
where:
Base-Base interactions energy: -100.292
where: short stacking energy: -23.462
Base-Backbone interact. energy: -1.064
local terms energy: -60.000472
where:
bonds (distance) C4'-P energy: -16.058
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -11.204
flat angles P-C4'-P energy: -11.163
tors. eta vs tors. theta energy: -4.970
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -273.036513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.271599 (E_RNA)
where:
Base-Base interactions energy: -183.393
where: short stacking energy: -89.524
Base-Backbone interact. energy: -0.029
local terms energy: -89.849451
where:
bonds (distance) C4'-P energy: -17.055
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -15.055
flat angles P-C4'-P energy: -15.057
tors. eta vs tors. theta energy: -25.201
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -217.916927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.916927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.460667 (E_RNA)
where:
Base-Base interactions energy: -139.783
where: short stacking energy: -58.894
Base-Backbone interact. energy: -0.136
local terms energy: -79.073148
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -16.733
flat angles C4'-P-C4' energy: -16.982
flat angles P-C4'-P energy: -10.557
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -205.553282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.553282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.226757 (E_RNA)
where:
Base-Base interactions energy: -137.936
where: short stacking energy: -58.456
Base-Backbone interact. energy: -0.148
local terms energy: -69.178967
where:
bonds (distance) C4'-P energy: -16.818
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -13.636
flat angles P-C4'-P energy: -3.799
tors. eta vs tors. theta energy: -18.791
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -194.611940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.611940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.925099 (E_RNA)
where:
Base-Base interactions energy: -122.999
where: short stacking energy: -44.236
Base-Backbone interact. energy: -0.253
local terms energy: -71.672720
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -9.287
tors. eta vs tors. theta energy: -8.685
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -189.112320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.139993 (E_RNA)
where:
Base-Base interactions energy: -133.453
where: short stacking energy: -51.616
Base-Backbone interact. energy: 1.612
local terms energy: -57.336773
where:
bonds (distance) C4'-P energy: -12.228
bonds (distance) P-C4' energy: -14.318
flat angles C4'-P-C4' energy: -8.800
flat angles P-C4'-P energy: -10.819
tors. eta vs tors. theta energy: -11.171
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -165.017158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.017158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.667723 (E_RNA)
where:
Base-Base interactions energy: -113.952
where: short stacking energy: -40.936
Base-Backbone interact. energy: 0.859
local terms energy: -57.413936
where:
bonds (distance) C4'-P energy: -8.795
bonds (distance) P-C4' energy: -15.134
flat angles C4'-P-C4' energy: -14.689
flat angles P-C4'-P energy: -10.287
tors. eta vs tors. theta energy: -8.510
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -145.566760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.566760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.684254 (E_RNA)
where:
Base-Base interactions energy: -88.486
where: short stacking energy: -37.115
Base-Backbone interact. energy: -0.550
local terms energy: -59.140496
where:
bonds (distance) C4'-P energy: -17.894
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -5.677
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -6.878
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -117.190416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.190416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.891807 (E_RNA)
where:
Base-Base interactions energy: -78.460
where: short stacking energy: -20.916
Base-Backbone interact. energy: -0.646
local terms energy: -46.396429
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -14.004
flat angles C4'-P-C4' energy: -12.410
flat angles P-C4'-P energy: -8.421
tors. eta vs tors. theta energy: 1.870
Dist. restrs. and SS energy: 6.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -279.510678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.714710 (E_RNA)
where:
Base-Base interactions energy: -189.662
where: short stacking energy: -91.860
Base-Backbone interact. energy: -0.000
local terms energy: -90.052923
where:
bonds (distance) C4'-P energy: -12.138
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -16.630
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -27.311
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: 4
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -223.753904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.753904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.865965 (E_RNA)
where:
Base-Base interactions energy: -143.892
where: short stacking energy: -59.580
Base-Backbone interact. energy: -0.149
local terms energy: -79.824968
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -15.582
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: 433
Temperature: 1.028571
Total energy: -206.059492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.059492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.108673 (E_RNA)
where:
Base-Base interactions energy: -131.294
where: short stacking energy: -53.486
Base-Backbone interact. energy: -0.104
local terms energy: -76.357618
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -18.404
flat angles C4'-P-C4' energy: -15.171
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -15.154
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -205.118789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.118789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.619727 (E_RNA)
where:
Base-Base interactions energy: -136.022
where: short stacking energy: -51.396
Base-Backbone interact. energy: -0.462
local terms energy: -69.136113
where:
bonds (distance) C4'-P energy: -11.173
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -17.368
flat angles P-C4'-P energy: -11.698
tors. eta vs tors. theta energy: -13.264
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -200.702929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.702929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.915259 (E_RNA)
where:
Base-Base interactions energy: -134.616
where: short stacking energy: -53.827
Base-Backbone interact. energy: -0.243
local terms energy: -66.056707
where:
bonds (distance) C4'-P energy: -15.669
bonds (distance) P-C4' energy: -11.784
flat angles C4'-P-C4' energy: -16.694
flat angles P-C4'-P energy: -8.316
tors. eta vs tors. theta energy: -13.594
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: 433
Temperature: 1.221429
Total energy: -174.267650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.267650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.908781 (E_RNA)
where:
Base-Base interactions energy: -111.674
where: short stacking energy: -42.465
Base-Backbone interact. energy: -0.567
local terms energy: -67.082649
where:
bonds (distance) C4'-P energy: -16.463
bonds (distance) P-C4' energy: -11.019
flat angles C4'-P-C4' energy: -18.973
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -7.640
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -152.909541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.909541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.940466 (E_RNA)
where:
Base-Base interactions energy: -97.798
where: short stacking energy: -30.571
Base-Backbone interact. energy: 1.857
local terms energy: -62.837282
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -8.024
tors. eta vs tors. theta energy: -6.231
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -108.618391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.672455 (E_RNA)
where:
Base-Base interactions energy: -77.158
where: short stacking energy: -19.565
Base-Backbone interact. energy: -0.587
local terms energy: -41.272561
where:
bonds (distance) C4'-P energy: -13.796
bonds (distance) P-C4' energy: -11.426
flat angles C4'-P-C4' energy: -3.116
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -3.510
Dist. restrs. and SS energy: 9.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -269.324886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.324886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.764551 (E_RNA)
where:
Base-Base interactions energy: -178.337
where: short stacking energy: -87.144
Base-Backbone interact. energy: -0.001
local terms energy: -91.425943
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -17.341
flat angles C4'-P-C4' energy: -19.743
flat angles P-C4'-P energy: -11.887
tors. eta vs tors. theta energy: -24.610
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: 2, replica: 4
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -233.119775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.119775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.235861 (E_RNA)
where:
Base-Base interactions energy: -157.612
where: short stacking energy: -62.954
Base-Backbone interact. energy: -0.044
local terms energy: -75.630060
where:
bonds (distance) C4'-P energy: -14.433
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -11.807
flat angles P-C4'-P energy: -13.400
tors. eta vs tors. theta energy: -14.243
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -212.925755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.925755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.152201 (E_RNA)
where:
Base-Base interactions energy: -136.375
where: short stacking energy: -59.612
Base-Backbone interact. energy: -0.548
local terms energy: -76.228457
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -12.145
flat angles P-C4'-P energy: -10.070
tors. eta vs tors. theta energy: -19.583
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -220.136260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.136260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.163397 (E_RNA)
where:
Base-Base interactions energy: -143.051
where: short stacking energy: -69.615
Base-Backbone interact. energy: -0.070
local terms energy: -77.226053
where:
bonds (distance) C4'-P energy: -15.387
bonds (distance) P-C4' energy: -13.029
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -183.089392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.089392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.668421 (E_RNA)
where:
Base-Base interactions energy: -126.343
where: short stacking energy: -41.254
Base-Backbone interact. energy: 0.406
local terms energy: -58.731370
where:
bonds (distance) C4'-P energy: -15.862
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -14.342
flat angles P-C4'-P energy: -10.216
tors. eta vs tors. theta energy: -3.864
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -202.375595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.375595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.596250 (E_RNA)
where:
Base-Base interactions energy: -137.932
where: short stacking energy: -52.048
Base-Backbone interact. energy: -0.403
local terms energy: -64.261642
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -11.391
flat angles C4'-P-C4' energy: -12.278
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -13.050
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: 434
Temperature: 1.285714
Total energy: -135.176053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.176053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.132567 (E_RNA)
where:
Base-Base interactions energy: -93.996
where: short stacking energy: -37.792
Base-Backbone interact. energy: -0.629
local terms energy: -46.130253
where:
bonds (distance) C4'-P energy: -15.098
bonds (distance) P-C4' energy: -13.149
flat angles C4'-P-C4' energy: -9.856
flat angles P-C4'-P energy: -2.080
tors. eta vs tors. theta energy: -5.948
Dist. restrs. and SS energy: 4.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -141.287971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.300606 (E_RNA)
where:
Base-Base interactions energy: -99.220
where: short stacking energy: -37.360
Base-Backbone interact. energy: -0.527
local terms energy: -47.312237
where:
bonds (distance) C4'-P energy: -11.259
bonds (distance) P-C4' energy: -12.416
flat angles C4'-P-C4' energy: -11.319
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -6.826
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -277.342345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.342345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.439619 (E_RNA)
where:
Base-Base interactions energy: -184.864
where: short stacking energy: -92.201
Base-Backbone interact. energy: -0.008
local terms energy: -92.567727
where:
bonds (distance) C4'-P energy: -14.420
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -18.563
flat angles P-C4'-P energy: -17.376
tors. eta vs tors. theta energy: -25.951
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -223.607954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.039521 (E_RNA)
where:
Base-Base interactions energy: -148.424
where: short stacking energy: -64.418
Base-Backbone interact. energy: -0.413
local terms energy: -75.203108
where:
bonds (distance) C4'-P energy: -15.383
bonds (distance) P-C4' energy: -18.029
flat angles C4'-P-C4' energy: -11.661
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -19.196
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: 3, replica: 4
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -213.910870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.316837 (E_RNA)
where:
Base-Base interactions energy: -141.262
where: short stacking energy: -56.229
Base-Backbone interact. energy: -0.390
local terms energy: -74.042705
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -16.706
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -16.585
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -212.867593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.867593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.384287 (E_RNA)
where:
Base-Base interactions energy: -141.297
where: short stacking energy: -56.505
Base-Backbone interact. energy: -0.203
local terms energy: -72.355400
where:
bonds (distance) C4'-P energy: -10.589
bonds (distance) P-C4' energy: -18.640
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -15.856
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -167.957930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.957930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.641678 (E_RNA)
where:
Base-Base interactions energy: -106.654
where: short stacking energy: -44.691
Base-Backbone interact. energy: 3.123
local terms energy: -69.110228
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -15.836
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -11.333
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -149.901304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.901304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.264653 (E_RNA)
where:
Base-Base interactions energy: -110.188
where: short stacking energy: -31.513
Base-Backbone interact. energy: -0.558
local terms energy: -50.707414
where:
bonds (distance) C4'-P energy: -4.853
bonds (distance) P-C4' energy: -17.385
flat angles C4'-P-C4' energy: -9.370
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -8.130
Dist. restrs. and SS energy: 9.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -193.365863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.365863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.852045 (E_RNA)
where:
Base-Base interactions energy: -132.151
where: short stacking energy: -52.369
Base-Backbone interact. energy: -0.200
local terms energy: -61.500655
where:
bonds (distance) C4'-P energy: -13.054
bonds (distance) P-C4' energy: -13.800
flat angles C4'-P-C4' energy: -13.656
flat angles P-C4'-P energy: -8.366
tors. eta vs tors. theta energy: -12.625
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: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -151.003030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.003030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.552040 (E_RNA)
where:
Base-Base interactions energy: -104.929
where: short stacking energy: -38.594
Base-Backbone interact. energy: -0.334
local terms energy: -52.727510
where:
bonds (distance) C4'-P energy: -10.194
bonds (distance) P-C4' energy: -17.867
flat angles C4'-P-C4' energy: -11.489
flat angles P-C4'-P energy: -5.734
tors. eta vs tors. theta energy: -7.444
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -230.421557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.421557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.505455 (E_RNA)
where:
Base-Base interactions energy: -151.941
where: short stacking energy: -63.898
Base-Backbone interact. energy: -0.349
local terms energy: -78.215686
where:
bonds (distance) C4'-P energy: -14.220
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -17.935
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -260.899392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.899392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.152199 (E_RNA)
where:
Base-Base interactions energy: -170.176
where: short stacking energy: -86.767
Base-Backbone interact. energy: -0.014
local terms energy: -90.962230
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -18.438
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -27.136
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -222.795678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.795678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.317704 (E_RNA)
where:
Base-Base interactions energy: -148.537
where: short stacking energy: -62.055
Base-Backbone interact. energy: -0.165
local terms energy: -75.121676
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -14.438
flat angles C4'-P-C4' energy: -17.769
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -15.401
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -210.536255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.718079 (E_RNA)
where:
Base-Base interactions energy: -140.999
where: short stacking energy: -55.650
Base-Backbone interact. energy: -0.428
local terms energy: -69.711546
where:
bonds (distance) C4'-P energy: -14.513
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -15.922
flat angles P-C4'-P energy: -8.355
tors. eta vs tors. theta energy: -14.506
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -151.607668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.607668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.721185 (E_RNA)
where:
Base-Base interactions energy: -93.906
where: short stacking energy: -32.607
Base-Backbone interact. energy: -0.490
local terms energy: -60.325696
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -16.352
flat angles C4'-P-C4' energy: -13.220
flat angles P-C4'-P energy: -9.722
tors. eta vs tors. theta energy: -6.478
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -161.027952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.752682 (E_RNA)
where:
Base-Base interactions energy: -103.732
where: short stacking energy: -45.780
Base-Backbone interact. energy: -0.300
local terms energy: -60.720724
where:
bonds (distance) C4'-P energy: -7.869
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -1.661
tors. eta vs tors. theta energy: -15.525
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -183.103201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.103201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.201413 (E_RNA)
where:
Base-Base interactions energy: -121.983
where: short stacking energy: -40.550
Base-Backbone interact. energy: -0.266
local terms energy: -60.952604
where:
bonds (distance) C4'-P energy: -6.241
bonds (distance) P-C4' energy: -17.041
flat angles C4'-P-C4' energy: -18.031
flat angles P-C4'-P energy: -8.712
tors. eta vs tors. theta energy: -10.927
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: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -135.172640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.172640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.809894 (E_RNA)
where:
Base-Base interactions energy: -94.117
where: short stacking energy: -34.924
Base-Backbone interact. energy: -0.259
local terms energy: -48.909742
where:
bonds (distance) C4'-P energy: -12.908
bonds (distance) P-C4' energy: -7.915
flat angles C4'-P-C4' energy: -9.371
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -7.361
Dist. restrs. and SS energy: 7.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -228.940771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.940771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.022959 (E_RNA)
where:
Base-Base interactions energy: -149.092
where: short stacking energy: -59.650
Base-Backbone interact. energy: -0.291
local terms energy: -79.639142
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -20.352
flat angles C4'-P-C4' energy: -16.358
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -15.960
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: 1
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -270.760062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.760062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.924711 (E_RNA)
where:
Base-Base interactions energy: -177.089
where: short stacking energy: -83.074
Base-Backbone interact. energy: -0.000
local terms energy: -93.835329
where:
bonds (distance) C4'-P energy: -19.132
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -16.724
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -27.589
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -207.893431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.893431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.996914 (E_RNA)
where:
Base-Base interactions energy: -135.316
where: short stacking energy: -49.269
Base-Backbone interact. energy: -0.283
local terms energy: -72.397788
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -5.782
tors. eta vs tors. theta energy: -14.852
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -218.691105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.691105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.864353 (E_RNA)
where:
Base-Base interactions energy: -146.332
where: short stacking energy: -58.549
Base-Backbone interact. energy: -0.333
local terms energy: -72.199691
where:
bonds (distance) C4'-P energy: -5.321
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -12.458
tors. eta vs tors. theta energy: -16.559
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -171.179772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.179772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.607022 (E_RNA)
where:
Base-Base interactions energy: -116.652
where: short stacking energy: -45.077
Base-Backbone interact. energy: -0.665
local terms energy: -59.290305
where:
bonds (distance) C4'-P energy: -14.881
bonds (distance) P-C4' energy: -11.600
flat angles C4'-P-C4' energy: -14.438
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -9.734
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -171.793453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.793453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.509172 (E_RNA)
where:
Base-Base interactions energy: -113.453
where: short stacking energy: -40.367
Base-Backbone interact. energy: -0.400
local terms energy: -59.656915
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -13.343
flat angles P-C4'-P energy: -8.693
tors. eta vs tors. theta energy: -7.152
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -142.564752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.564752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.747556 (E_RNA)
where:
Base-Base interactions energy: -97.924
where: short stacking energy: -38.093
Base-Backbone interact. energy: -0.176
local terms energy: -53.647331
where:
bonds (distance) C4'-P energy: -12.543
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -7.690
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -3.601
Dist. restrs. and SS energy: 9.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -146.407753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.407753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.308084 (E_RNA)
where:
Base-Base interactions energy: -99.035
where: short stacking energy: -33.612
Base-Backbone interact. energy: -0.368
local terms energy: -49.904476
where:
bonds (distance) C4'-P energy: -10.907
bonds (distance) P-C4' energy: -8.166
flat angles C4'-P-C4' energy: -13.288
flat angles P-C4'-P energy: -9.279
tors. eta vs tors. theta energy: -8.265
Dist. restrs. and SS energy: 2.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -279.641752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.641752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.901710 (E_RNA)
where:
Base-Base interactions energy: -182.759
where: short stacking energy: -89.970
Base-Backbone interact. energy: -0.000
local terms energy: -97.142181
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -28.691
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -230.867401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.867401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.975372 (E_RNA)
where:
Base-Base interactions energy: -160.266
where: short stacking energy: -70.033
Base-Backbone interact. energy: 0.683
local terms energy: -71.392566
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -13.057
flat angles C4'-P-C4' energy: -14.312
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -14.718
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: 4
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -223.307438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.307438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.568475 (E_RNA)
where:
Base-Base interactions energy: -147.182
where: short stacking energy: -61.663
Base-Backbone interact. energy: 0.352
local terms energy: -76.738629
where:
bonds (distance) C4'-P energy: -17.342
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -19.095
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -15.850
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -193.099549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.321653 (E_RNA)
where:
Base-Base interactions energy: -130.093
where: short stacking energy: -48.699
Base-Backbone interact. energy: -0.274
local terms energy: -63.954929
where:
bonds (distance) C4'-P energy: -11.115
bonds (distance) P-C4' energy: -15.991
flat angles C4'-P-C4' energy: -16.631
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -12.381
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -200.781265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.663890 (E_RNA)
where:
Base-Base interactions energy: -125.239
where: short stacking energy: -51.357
Base-Backbone interact. energy: -0.624
local terms energy: -75.801068
where:
bonds (distance) C4'-P energy: -18.896
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -13.666
flat angles P-C4'-P energy: -10.640
tors. eta vs tors. theta energy: -14.713
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -163.004289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.004289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.102255 (E_RNA)
where:
Base-Base interactions energy: -104.136
where: short stacking energy: -36.927
Base-Backbone interact. energy: -0.630
local terms energy: -63.336327
where:
bonds (distance) C4'-P energy: -16.036
bonds (distance) P-C4' energy: -11.516
flat angles C4'-P-C4' energy: -14.846
flat angles P-C4'-P energy: -9.592
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -147.801403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.801403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.990426 (E_RNA)
where:
Base-Base interactions energy: -102.355
where: short stacking energy: -35.294
Base-Backbone interact. energy: -0.216
local terms energy: -52.729626
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -14.163
flat angles P-C4'-P energy: -4.639
tors. eta vs tors. theta energy: -6.912
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -155.518073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.518073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.146313 (E_RNA)
where:
Base-Base interactions energy: -103.578
where: short stacking energy: -38.199
Base-Backbone interact. energy: -0.474
local terms energy: -57.094502
where:
bonds (distance) C4'-P energy: -11.104
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -8.522
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -10.143
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -273.637872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.637872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.929615 (E_RNA)
where:
Base-Base interactions energy: -177.782
where: short stacking energy: -87.013
Base-Backbone interact. energy: -0.000
local terms energy: -96.147656
where:
bonds (distance) C4'-P energy: -17.747
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -18.131
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -27.017
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: 4
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -220.710968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.710968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.055819 (E_RNA)
where:
Base-Base interactions energy: -141.720
where: short stacking energy: -60.237
Base-Backbone interact. energy: -0.221
local terms energy: -79.114959
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -17.732
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -15.635
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: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -212.702451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.702451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.903654 (E_RNA)
where:
Base-Base interactions energy: -138.956
where: short stacking energy: -56.219
Base-Backbone interact. energy: -0.372
local terms energy: -73.575653
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -13.778
flat angles P-C4'-P energy: -8.653
tors. eta vs tors. theta energy: -14.376
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: 2
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -198.668512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.406138 (E_RNA)
where:
Base-Base interactions energy: -128.861
where: short stacking energy: -45.889
Base-Backbone interact. energy: -0.284
local terms energy: -70.260947
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -15.247
flat angles C4'-P-C4' energy: -16.140
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -6.661
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -186.861169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.861169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.968342 (E_RNA)
where:
Base-Base interactions energy: -133.036
where: short stacking energy: -51.667
Base-Backbone interact. energy: -0.677
local terms energy: -53.282624
where:
bonds (distance) C4'-P energy: -6.614
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -6.361
tors. eta vs tors. theta energy: -10.164
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -180.493756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.493756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.328150 (E_RNA)
where:
Base-Base interactions energy: -115.599
where: short stacking energy: -48.380
Base-Backbone interact. energy: -0.036
local terms energy: -68.041260
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -13.305
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -9.668
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -165.918193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.918193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.872665 (E_RNA)
where:
Base-Base interactions energy: -111.662
where: short stacking energy: -45.856
Base-Backbone interact. energy: -0.622
local terms energy: -59.588696
where:
bonds (distance) C4'-P energy: -14.996
bonds (distance) P-C4' energy: -12.479
flat angles C4'-P-C4' energy: -13.699
flat angles P-C4'-P energy: -5.969
tors. eta vs tors. theta energy: -12.447
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -149.683910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.683910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.385956 (E_RNA)
where:
Base-Base interactions energy: -111.137
where: short stacking energy: -44.523
Base-Backbone interact. energy: -0.247
local terms energy: -46.002822
where:
bonds (distance) C4'-P energy: -11.301
bonds (distance) P-C4' energy: -13.153
flat angles C4'-P-C4' energy: -5.579
flat angles P-C4'-P energy: -4.624
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -268.486433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.486433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.520811 (E_RNA)
where:
Base-Base interactions energy: -181.567
where: short stacking energy: -84.905
Base-Backbone interact. energy: -0.004
local terms energy: -86.949698
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -13.589
flat angles P-C4'-P energy: -13.598
tors. eta vs tors. theta energy: -25.732
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: 4
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -230.427486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.427486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.432730 (E_RNA)
where:
Base-Base interactions energy: -151.030
where: short stacking energy: -57.329
Base-Backbone interact. energy: -0.341
local terms energy: -79.061542
where:
bonds (distance) C4'-P energy: -18.198
bonds (distance) P-C4' energy: -19.048
flat angles C4'-P-C4' energy: -13.697
flat angles P-C4'-P energy: -9.311
tors. eta vs tors. theta energy: -18.807
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: 440
Temperature: 1.028571
Total energy: -205.733788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.733788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.422357 (E_RNA)
where:
Base-Base interactions energy: -128.897
where: short stacking energy: -55.536
Base-Backbone interact. energy: -0.277
local terms energy: -78.248044
where:
bonds (distance) C4'-P energy: -14.315
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -16.035
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -11.529
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -204.392903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.392903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.662136 (E_RNA)
where:
Base-Base interactions energy: -134.237
where: short stacking energy: -47.332
Base-Backbone interact. energy: -0.139
local terms energy: -70.286555
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -19.785
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -10.637
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -174.072171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.072171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.215952 (E_RNA)
where:
Base-Base interactions energy: -105.203
where: short stacking energy: -40.751
Base-Backbone interact. energy: 0.885
local terms energy: -76.706936
where:
bonds (distance) C4'-P energy: -18.049
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -17.312
flat angles P-C4'-P energy: -11.485
tors. eta vs tors. theta energy: -11.562
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -177.803205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.803205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.347153 (E_RNA)
where:
Base-Base interactions energy: -111.484
where: short stacking energy: -45.481
Base-Backbone interact. energy: -0.259
local terms energy: -69.116534
where:
bonds (distance) C4'-P energy: -18.661
bonds (distance) P-C4' energy: -14.551
flat angles C4'-P-C4' energy: -13.287
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -12.203
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -165.302061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.302061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.025410 (E_RNA)
where:
Base-Base interactions energy: -114.732
where: short stacking energy: -43.342
Base-Backbone interact. energy: -0.569
local terms energy: -53.724334
where:
bonds (distance) C4'-P energy: -14.956
bonds (distance) P-C4' energy: -14.112
flat angles C4'-P-C4' energy: -10.781
flat angles P-C4'-P energy: -5.202
tors. eta vs tors. theta energy: -8.673
Dist. restrs. and SS energy: 3.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -121.060729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.060729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.497236 (E_RNA)
where:
Base-Base interactions energy: -84.046
where: short stacking energy: -29.874
Base-Backbone interact. energy: -0.661
local terms energy: -42.790410
where:
bonds (distance) C4'-P energy: -9.661
bonds (distance) P-C4' energy: -11.420
flat angles C4'-P-C4' energy: -12.582
flat angles P-C4'-P energy: -5.616
tors. eta vs tors. theta energy: -3.511
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -273.050596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.050596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.314205 (E_RNA)
where:
Base-Base interactions energy: -187.409
where: short stacking energy: -88.056
Base-Backbone interact. energy: -0.000
local terms energy: -85.905047
where:
bonds (distance) C4'-P energy: -11.408
bonds (distance) P-C4' energy: -15.580
flat angles C4'-P-C4' energy: -16.520
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -27.425
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -238.835608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.835608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.837529 (E_RNA)
where:
Base-Base interactions energy: -154.851
where: short stacking energy: -64.974
Base-Backbone interact. energy: -0.395
local terms energy: -83.591426
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -13.836
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -20.681
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: 441
Temperature: 1.028571
Total energy: -211.115097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.115097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.808588 (E_RNA)
where:
Base-Base interactions energy: -138.814
where: short stacking energy: -52.341
Base-Backbone interact. energy: -0.222
local terms energy: -72.772901
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -14.888
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -11.326
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -212.858382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.858382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.684705 (E_RNA)
where:
Base-Base interactions energy: -136.501
where: short stacking energy: -59.776
Base-Backbone interact. energy: -0.095
local terms energy: -77.089156
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -16.407
flat angles C4'-P-C4' energy: -14.731
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -17.679
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -169.910506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.910506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.329422 (E_RNA)
where:
Base-Base interactions energy: -112.990
where: short stacking energy: -43.966
Base-Backbone interact. energy: -0.144
local terms energy: -61.381355
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -11.428
flat angles C4'-P-C4' energy: -12.339
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -10.377
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -159.446019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.446019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.810657 (E_RNA)
where:
Base-Base interactions energy: -100.636
where: short stacking energy: -41.077
Base-Backbone interact. energy: -0.637
local terms energy: -62.537221
where:
bonds (distance) C4'-P energy: -14.057
bonds (distance) P-C4' energy: -14.568
flat angles C4'-P-C4' energy: -14.447
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -10.349
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: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -172.611360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.611360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.015874 (E_RNA)
where:
Base-Base interactions energy: -113.910
where: short stacking energy: -45.731
Base-Backbone interact. energy: -0.821
local terms energy: -62.284927
where:
bonds (distance) C4'-P energy: -11.690
bonds (distance) P-C4' energy: -13.444
flat angles C4'-P-C4' energy: -14.459
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -12.412
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -123.266873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.266873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.242652 (E_RNA)
where:
Base-Base interactions energy: -76.879
where: short stacking energy: -28.926
Base-Backbone interact. energy: -0.034
local terms energy: -56.328965
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -7.678
flat angles P-C4'-P energy: -9.083
tors. eta vs tors. theta energy: -6.201
Dist. restrs. and SS energy: 9.976 (S_DIST_RNA)
chem. 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: -278.605061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.605061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.656596 (E_RNA)
where:
Base-Base interactions energy: -183.536
where: short stacking energy: -89.423
Base-Backbone interact. energy: -0.003
local terms energy: -95.117311
where:
bonds (distance) C4'-P energy: -15.020
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -17.451
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -28.588
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -242.051074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.051074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.425239 (E_RNA)
where:
Base-Base interactions energy: -157.422
where: short stacking energy: -65.655
Base-Backbone interact. energy: -0.472
local terms energy: -84.824556
where:
bonds (distance) C4'-P energy: -12.555
bonds (distance) P-C4' energy: -18.991
flat angles C4'-P-C4' energy: -18.375
flat angles P-C4'-P energy: -14.992
tors. eta vs tors. theta energy: -19.911
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -200.088531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.139770 (E_RNA)
where:
Base-Base interactions energy: -128.988
where: short stacking energy: -52.659
Base-Backbone interact. energy: -0.439
local terms energy: -70.713036
where:
bonds (distance) C4'-P energy: -17.662
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -11.459
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -11.890
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: 442
Temperature: 1.092857
Total energy: -203.456558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.456558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.689681 (E_RNA)
where:
Base-Base interactions energy: -145.096
where: short stacking energy: -58.193
Base-Backbone interact. energy: -0.075
local terms energy: -58.518817
where:
bonds (distance) C4'-P energy: -7.839
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -5.803
tors. eta vs tors. theta energy: -11.091
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -182.643758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.643758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.413191 (E_RNA)
where:
Base-Base interactions energy: -118.895
where: short stacking energy: -47.291
Base-Backbone interact. energy: -0.345
local terms energy: -66.173755
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -8.246
tors. eta vs tors. theta energy: -9.993
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -169.553750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.553750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.547002 (E_RNA)
where:
Base-Base interactions energy: -116.706
where: short stacking energy: -49.333
Base-Backbone interact. energy: 0.980
local terms energy: -56.529794
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -14.292
flat angles P-C4'-P energy: 0.879
tors. eta vs tors. theta energy: -10.592
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -187.640871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.640871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.206746 (E_RNA)
where:
Base-Base interactions energy: -125.783
where: short stacking energy: -49.602
Base-Backbone interact. energy: -0.445
local terms energy: -61.979097
where:
bonds (distance) C4'-P energy: -10.028
bonds (distance) P-C4' energy: -14.319
flat angles C4'-P-C4' energy: -16.400
flat angles P-C4'-P energy: -8.213
tors. eta vs tors. theta energy: -13.018
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: 442
Temperature: 1.350000
Total energy: -158.814413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.445971 (E_RNA)
where:
Base-Base interactions energy: -113.518
where: short stacking energy: -43.150
Base-Backbone interact. energy: 0.083
local terms energy: -49.010587
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -15.992
flat angles C4'-P-C4' energy: -3.933
flat angles P-C4'-P energy: -8.218
tors. eta vs tors. theta energy: -4.321
Dist. restrs. and SS energy: 3.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -272.984687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.984687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.025659 (E_RNA)
where:
Base-Base interactions energy: -180.129
where: short stacking energy: -86.164
Base-Backbone interact. energy: -0.001
local terms energy: -92.895230
where:
bonds (distance) C4'-P energy: -16.993
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -18.040
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -27.833
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: 4
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -235.210902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.210902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.724291 (E_RNA)
where:
Base-Base interactions energy: -157.295
where: short stacking energy: -68.888
Base-Backbone interact. energy: -0.505
local terms energy: -77.923484
where:
bonds (distance) C4'-P energy: -16.218
bonds (distance) P-C4' energy: -19.211
flat angles C4'-P-C4' energy: -12.785
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -16.776
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: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -221.182788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.182788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.266253 (E_RNA)
where:
Base-Base interactions energy: -141.127
where: short stacking energy: -57.938
Base-Backbone interact. energy: -0.152
local terms energy: -79.987028
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -19.594
flat angles C4'-P-C4' energy: -16.912
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -11.842
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: 443
Temperature: 1.092857
Total energy: -187.186288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.186288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.032009 (E_RNA)
where:
Base-Base interactions energy: -128.796
where: short stacking energy: -53.608
Base-Backbone interact. energy: 1.478
local terms energy: -64.713970
where:
bonds (distance) C4'-P energy: -13.149
bonds (distance) P-C4' energy: -15.027
flat angles C4'-P-C4' energy: -13.893
flat angles P-C4'-P energy: -12.312
tors. eta vs tors. theta energy: -10.334
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -194.244247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.244247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.035001 (E_RNA)
where:
Base-Base interactions energy: -127.524
where: short stacking energy: -49.752
Base-Backbone interact. energy: -0.167
local terms energy: -68.572138
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -13.866
flat angles P-C4'-P energy: -10.506
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -182.477396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.977156 (E_RNA)
where:
Base-Base interactions energy: -120.641
where: short stacking energy: -51.142
Base-Backbone interact. energy: -0.237
local terms energy: -64.098466
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: -12.617
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -13.989
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -150.180816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.180816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.106492 (E_RNA)
where:
Base-Base interactions energy: -101.105
where: short stacking energy: -37.610
Base-Backbone interact. energy: -0.171
local terms energy: -52.226302
where:
bonds (distance) C4'-P energy: -12.521
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -10.319
flat angles P-C4'-P energy: -7.176
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -144.541778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.541778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.916328 (E_RNA)
where:
Base-Base interactions energy: -88.056
where: short stacking energy: -40.665
Base-Backbone interact. energy: -0.370
local terms energy: -58.489565
where:
bonds (distance) C4'-P energy: -11.176
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -13.575
flat angles P-C4'-P energy: -7.102
tors. eta vs tors. theta energy: -8.186
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -273.261644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.261644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.539710 (E_RNA)
where:
Base-Base interactions energy: -188.247
where: short stacking energy: -87.596
Base-Backbone interact. energy: -0.001
local terms energy: -85.290950
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -13.771
flat angles C4'-P-C4' energy: -12.937
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -28.368
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: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -227.668532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.668532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.909192 (E_RNA)
where:
Base-Base interactions energy: -147.534
where: short stacking energy: -63.785
Base-Backbone interact. energy: -0.443
local terms energy: -79.931627
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -18.825
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -14.019
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -215.086781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.086781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.693241 (E_RNA)
where:
Base-Base interactions energy: -139.988
where: short stacking energy: -63.492
Base-Backbone interact. energy: -0.071
local terms energy: -75.634268
where:
bonds (distance) C4'-P energy: -11.353
bonds (distance) P-C4' energy: -21.100
flat angles C4'-P-C4' energy: -18.553
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -12.166
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: 4, replica: 7
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -185.209420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.698455 (E_RNA)
where:
Base-Base interactions energy: -119.145
where: short stacking energy: -46.020
Base-Backbone interact. energy: 0.004
local terms energy: -69.557861
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -15.299
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -11.091
Dist. restrs. and SS energy: 3.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -200.009801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.380262 (E_RNA)
where:
Base-Base interactions energy: -128.976
where: short stacking energy: -50.363
Base-Backbone interact. energy: -0.140
local terms energy: -71.415864
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -15.056
flat angles C4'-P-C4' energy: -15.260
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -15.016
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -186.189637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.502526 (E_RNA)
where:
Base-Base interactions energy: -126.402
where: short stacking energy: -47.569
Base-Backbone interact. energy: -0.651
local terms energy: -59.449914
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -5.534
flat angles P-C4'-P energy: -9.610
tors. eta vs tors. theta energy: -12.846
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -144.053830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.053830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.641999 (E_RNA)
where:
Base-Base interactions energy: -96.652
where: short stacking energy: -34.092
Base-Backbone interact. energy: -0.329
local terms energy: -53.206467
where:
bonds (distance) C4'-P energy: -15.481
bonds (distance) P-C4' energy: -13.496
flat angles C4'-P-C4' energy: -7.378
flat angles P-C4'-P energy: -10.773
tors. eta vs tors. theta energy: -6.078
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -127.422498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.422498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.977948 (E_RNA)
where:
Base-Base interactions energy: -88.468
where: short stacking energy: -29.535
Base-Backbone interact. energy: 0.457
local terms energy: -45.717342
where:
bonds (distance) C4'-P energy: -11.198
bonds (distance) P-C4' energy: -9.924
flat angles C4'-P-C4' energy: -8.904
flat angles P-C4'-P energy: -7.175
tors. eta vs tors. theta energy: -8.517
Dist. restrs. and SS energy: 4.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -271.925648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.925648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.119214 (E_RNA)
where:
Base-Base interactions energy: -182.755
where: short stacking energy: -89.268
Base-Backbone interact. energy: -0.001
local terms energy: -89.363610
where:
bonds (distance) C4'-P energy: -16.571
bonds (distance) P-C4' energy: -16.369
flat angles C4'-P-C4' energy: -15.788
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -26.195
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: 4
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -230.505053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.505053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.759033 (E_RNA)
where:
Base-Base interactions energy: -148.136
where: short stacking energy: -63.916
Base-Backbone interact. energy: -0.246
local terms energy: -82.376769
where:
bonds (distance) C4'-P energy: -17.021
bonds (distance) P-C4' energy: -17.394
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -15.732
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -222.187455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.187455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.207659 (E_RNA)
where:
Base-Base interactions energy: -142.687
where: short stacking energy: -62.589
Base-Backbone interact. energy: -0.042
local terms energy: -79.479407
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -15.196
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: 445
Temperature: 1.092857
Total energy: -206.292407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.292407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.689347 (E_RNA)
where:
Base-Base interactions energy: -147.718
where: short stacking energy: -61.669
Base-Backbone interact. energy: -0.153
local terms energy: -59.791511
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -9.568
flat angles C4'-P-C4' energy: -13.356
flat angles P-C4'-P energy: -10.813
tors. eta vs tors. theta energy: -13.629
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -178.089078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.089078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.681518 (E_RNA)
where:
Base-Base interactions energy: -121.509
where: short stacking energy: -51.645
Base-Backbone interact. energy: -0.628
local terms energy: -61.544496
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -15.243
flat angles C4'-P-C4' energy: -11.537
flat angles P-C4'-P energy: -7.903
tors. eta vs tors. theta energy: -14.556
Dist. restrs. and SS energy: 5.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -173.148921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.148921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.323554 (E_RNA)
where:
Base-Base interactions energy: -119.164
where: short stacking energy: -52.098
Base-Backbone interact. energy: -0.834
local terms energy: -57.325405
where:
bonds (distance) C4'-P energy: -11.049
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -10.126
flat angles P-C4'-P energy: -8.108
tors. eta vs tors. theta energy: -11.756
Dist. restrs. and SS energy: 4.175 (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: 6
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -131.249893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.249893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.525108 (E_RNA)
where:
Base-Base interactions energy: -78.705
where: short stacking energy: -30.979
Base-Backbone interact. energy: 1.504
local terms energy: -66.036360
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -14.834
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -9.070
Dist. restrs. and SS energy: 10.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -117.532472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.532472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.361884 (E_RNA)
where:
Base-Base interactions energy: -84.497
where: short stacking energy: -29.073
Base-Backbone interact. energy: -0.223
local terms energy: -36.750734
where:
bonds (distance) C4'-P energy: -6.543
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -10.498
flat angles P-C4'-P energy: 4.795
tors. eta vs tors. theta energy: -7.914
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -273.260923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.656660 (E_RNA)
where:
Base-Base interactions energy: -183.764
where: short stacking energy: -89.263
Base-Backbone interact. energy: -0.003
local terms energy: -89.889314
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -16.918
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -25.417
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -239.163294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.163294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.237335 (E_RNA)
where:
Base-Base interactions energy: -156.427
where: short stacking energy: -69.003
Base-Backbone interact. energy: -0.217
local terms energy: -82.593150
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -16.270
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -18.846
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -217.213936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.213936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.693520 (E_RNA)
where:
Base-Base interactions energy: -144.546
where: short stacking energy: -64.596
Base-Backbone interact. energy: -0.006
local terms energy: -73.885054
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -16.147
flat angles C4'-P-C4' energy: -16.073
flat angles P-C4'-P energy: -10.136
tors. eta vs tors. theta energy: -15.426
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -203.665727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.665727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.932299 (E_RNA)
where:
Base-Base interactions energy: -136.883
where: short stacking energy: -58.946
Base-Backbone interact. energy: -0.063
local terms energy: -66.986410
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -11.007
flat angles C4'-P-C4' energy: -15.783
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -16.135
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -195.613898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.613898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.792108 (E_RNA)
where:
Base-Base interactions energy: -133.870
where: short stacking energy: -52.423
Base-Backbone interact. energy: -0.297
local terms energy: -61.769151
where:
bonds (distance) C4'-P energy: -13.070
bonds (distance) P-C4' energy: -11.890
flat angles C4'-P-C4' energy: -11.539
flat angles P-C4'-P energy: -11.462
tors. eta vs tors. theta energy: -13.808
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -149.726508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.726508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.297078 (E_RNA)
where:
Base-Base interactions energy: -103.822
where: short stacking energy: -37.536
Base-Backbone interact. energy: -0.378
local terms energy: -53.097189
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -10.495
flat angles C4'-P-C4' energy: -16.133
flat angles P-C4'-P energy: -10.207
tors. eta vs tors. theta energy: -4.341
Dist. restrs. and SS energy: 7.571 (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: 3
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -126.511339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.511339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.319486 (E_RNA)
where:
Base-Base interactions energy: -79.098
where: short stacking energy: -26.279
Base-Backbone interact. energy: -0.271
local terms energy: -56.537365
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -16.843
flat angles C4'-P-C4' energy: -14.254
flat angles P-C4'-P energy: -8.929
tors. eta vs tors. theta energy: -1.899
Dist. restrs. and SS energy: 8.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -139.063195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.063195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.514361 (E_RNA)
where:
Base-Base interactions energy: -95.255
where: short stacking energy: -36.383
Base-Backbone interact. energy: -0.190
local terms energy: -50.068748
where:
bonds (distance) C4'-P energy: -7.417
bonds (distance) P-C4' energy: -15.276
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -5.600
tors. eta vs tors. theta energy: -6.220
Dist. restrs. and SS energy: 6.451 (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: 1
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -264.097401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.097401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.236009 (E_RNA)
where:
Base-Base interactions energy: -180.809
where: short stacking energy: -86.490
Base-Backbone interact. energy: -0.018
local terms energy: -83.408273
where:
bonds (distance) C4'-P energy: -15.611
bonds (distance) P-C4' energy: -13.939
flat angles C4'-P-C4' energy: -15.387
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -25.411
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -242.693193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.693193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.892374 (E_RNA)
where:
Base-Base interactions energy: -163.202
where: short stacking energy: -74.090
Base-Backbone interact. energy: -0.512
local terms energy: -79.178458
where:
bonds (distance) C4'-P energy: -14.555
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -19.280
flat angles P-C4'-P energy: -10.110
tors. eta vs tors. theta energy: -16.515
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: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -217.230947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.866723 (E_RNA)
where:
Base-Base interactions energy: -141.931
where: short stacking energy: -54.902
Base-Backbone interact. energy: -0.118
local terms energy: -76.999944
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -14.905
flat angles C4'-P-C4' energy: -16.514
flat angles P-C4'-P energy: -11.885
tors. eta vs tors. theta energy: -16.701
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -200.868359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.868359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.693722 (E_RNA)
where:
Base-Base interactions energy: -130.195
where: short stacking energy: -52.313
Base-Backbone interact. energy: 3.370
local terms energy: -74.868819
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -19.154
flat angles C4'-P-C4' energy: -16.190
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -9.145
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -204.618039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.618039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.710987 (E_RNA)
where:
Base-Base interactions energy: -135.877
where: short stacking energy: -56.715
Base-Backbone interact. energy: -0.139
local terms energy: -68.694697
where:
bonds (distance) C4'-P energy: -14.078
bonds (distance) P-C4' energy: -13.401
flat angles C4'-P-C4' energy: -13.426
flat angles P-C4'-P energy: -9.269
tors. eta vs tors. theta energy: -18.520
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: 7
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -158.845433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.771800 (E_RNA)
where:
Base-Base interactions energy: -96.836
where: short stacking energy: -38.135
Base-Backbone interact. energy: -0.932
local terms energy: -66.003346
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -13.924
flat angles C4'-P-C4' energy: -16.647
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -9.343
Dist. restrs. and SS energy: 4.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -139.118669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.118669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.076830 (E_RNA)
where:
Base-Base interactions energy: -89.934
where: short stacking energy: -26.058
Base-Backbone interact. energy: -0.309
local terms energy: -54.583490
where:
bonds (distance) C4'-P energy: -18.328
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -8.357
flat angles P-C4'-P energy: -7.170
tors. eta vs tors. theta energy: -2.650
Dist. restrs. and SS energy: 4.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -110.154545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.154545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.438209 (E_RNA)
where:
Base-Base interactions energy: -73.373
where: short stacking energy: -22.860
Base-Backbone interact. energy: -0.215
local terms energy: -43.849818
where:
bonds (distance) C4'-P energy: -9.320
bonds (distance) P-C4' energy: -14.771
flat angles C4'-P-C4' energy: -16.446
flat angles P-C4'-P energy: -5.518
tors. eta vs tors. theta energy: 2.207
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -270.229745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.229745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.490688 (E_RNA)
where:
Base-Base interactions energy: -179.203
where: short stacking energy: -89.081
Base-Backbone interact. energy: -0.002
local terms energy: -91.286087
where:
bonds (distance) C4'-P energy: -16.201
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -18.139
flat angles P-C4'-P energy: -11.263
tors. eta vs tors. theta energy: -27.904
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -232.126066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.126066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.249262 (E_RNA)
where:
Base-Base interactions energy: -156.733
where: short stacking energy: -67.421
Base-Backbone interact. energy: -0.294
local terms energy: -75.607089
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -11.972
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -9.433
tors. eta vs tors. theta energy: -17.734
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -194.659395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.659395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.817306 (E_RNA)
where:
Base-Base interactions energy: -132.795
where: short stacking energy: -48.327
Base-Backbone interact. energy: -0.250
local terms energy: -63.378771
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -14.913
flat angles C4'-P-C4' energy: -6.819
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -8.464
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -217.540726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.540726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.063246 (E_RNA)
where:
Base-Base interactions energy: -147.863
where: short stacking energy: -63.021
Base-Backbone interact. energy: -0.044
local terms energy: -71.247294
where:
bonds (distance) C4'-P energy: -12.746
bonds (distance) P-C4' energy: -12.782
flat angles C4'-P-C4' energy: -13.408
flat angles P-C4'-P energy: -12.529
tors. eta vs tors. theta energy: -19.783
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -190.639336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.639336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.364021 (E_RNA)
where:
Base-Base interactions energy: -126.657
where: short stacking energy: -53.634
Base-Backbone interact. energy: -0.226
local terms energy: -64.480911
where:
bonds (distance) C4'-P energy: -9.492
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -8.400
tors. eta vs tors. theta energy: -13.276
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -143.388071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.388071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.351487 (E_RNA)
where:
Base-Base interactions energy: -90.721
where: short stacking energy: -33.392
Base-Backbone interact. energy: -0.721
local terms energy: -56.909458
where:
bonds (distance) C4'-P energy: -12.828
bonds (distance) P-C4' energy: -14.028
flat angles C4'-P-C4' energy: -12.411
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -7.878
Dist. restrs. and SS energy: 4.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -144.649289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.649289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.160482 (E_RNA)
where:
Base-Base interactions energy: -89.624
where: short stacking energy: -27.346
Base-Backbone interact. energy: -0.255
local terms energy: -62.199376
where:
bonds (distance) C4'-P energy: -12.335
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -11.627
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -9.445
Dist. restrs. and SS energy: 6.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -121.120845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.120845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.799923 (E_RNA)
where:
Base-Base interactions energy: -92.113
where: short stacking energy: -35.992
Base-Backbone interact. energy: -0.166
local terms energy: -32.600781
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -8.209
flat angles C4'-P-C4' energy: -10.902
flat angles P-C4'-P energy: -4.734
tors. eta vs tors. theta energy: -2.997
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -267.840478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.840478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.362035 (E_RNA)
where:
Base-Base interactions energy: -182.060
where: short stacking energy: -90.742
Base-Backbone interact. energy: -0.007
local terms energy: -86.295122
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -20.082
flat angles C4'-P-C4' energy: -11.682
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -25.933
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -201.256559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.517309 (E_RNA)
where:
Base-Base interactions energy: -128.784
where: short stacking energy: -53.440
Base-Backbone interact. energy: -0.694
local terms energy: -73.039731
where:
bonds (distance) C4'-P energy: -14.774
bonds (distance) P-C4' energy: -18.064
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -8.880
tors. eta vs tors. theta energy: -13.389
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -227.533831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.757069 (E_RNA)
where:
Base-Base interactions energy: -146.163
where: short stacking energy: -66.544
Base-Backbone interact. energy: -0.305
local terms energy: -81.289557
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -17.824
flat angles C4'-P-C4' energy: -18.544
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -18.295
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: 5
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -207.979143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.242270 (E_RNA)
where:
Base-Base interactions energy: -140.934
where: short stacking energy: -56.657
Base-Backbone interact. energy: -0.411
local terms energy: -66.897383
where:
bonds (distance) C4'-P energy: -9.789
bonds (distance) P-C4' energy: -15.264
flat angles C4'-P-C4' energy: -19.453
flat angles P-C4'-P energy: -8.750
tors. eta vs tors. theta energy: -13.640
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -214.898921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.898921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.120529 (E_RNA)
where:
Base-Base interactions energy: -143.286
where: short stacking energy: -56.457
Base-Backbone interact. energy: -0.026
local terms energy: -74.370906
where:
bonds (distance) C4'-P energy: -14.968
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -18.301
flat angles P-C4'-P energy: -9.138
tors. eta vs tors. theta energy: -14.325
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -145.170047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.170047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.534746 (E_RNA)
where:
Base-Base interactions energy: -85.449
where: short stacking energy: -28.391
Base-Backbone interact. energy: 0.569
local terms energy: -65.654773
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -6.792
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -129.584558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.786815 (E_RNA)
where:
Base-Base interactions energy: -78.299
where: short stacking energy: -32.904
Base-Backbone interact. energy: -0.308
local terms energy: -55.888024
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -15.411
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -8.307
tors. eta vs tors. theta energy: -3.769
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -92.621967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.621967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.921413 (E_RNA)
where:
Base-Base interactions energy: -59.711
where: short stacking energy: -30.995
Base-Backbone interact. energy: -0.492
local terms energy: -45.192552
where:
bonds (distance) C4'-P energy: -16.952
bonds (distance) P-C4' energy: -8.946
flat angles C4'-P-C4' energy: -11.010
flat angles P-C4'-P energy: -5.498
tors. eta vs tors. theta energy: -2.787
Dist. restrs. and SS energy: 10.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -274.696973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.696973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.924576 (E_RNA)
where:
Base-Base interactions energy: -179.728
where: short stacking energy: -90.902
Base-Backbone interact. energy: -0.002
local terms energy: -95.194682
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -16.324
tors. eta vs tors. theta energy: -25.534
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: 8
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -212.734296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.967235 (E_RNA)
where:
Base-Base interactions energy: -143.250
where: short stacking energy: -58.510
Base-Backbone interact. energy: -0.600
local terms energy: -71.720968
where:
bonds (distance) C4'-P energy: -11.048
bonds (distance) P-C4' energy: -19.590
flat angles C4'-P-C4' energy: -16.358
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -13.571
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -231.144180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.395168 (E_RNA)
where:
Base-Base interactions energy: -149.544
where: short stacking energy: -67.748
Base-Backbone interact. energy: -0.325
local terms energy: -81.526638
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -14.691
flat angles C4'-P-C4' energy: -16.602
flat angles P-C4'-P energy: -13.408
tors. eta vs tors. theta energy: -20.222
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: 4, replica: 5
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -202.609719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.762383 (E_RNA)
where:
Base-Base interactions energy: -128.142
where: short stacking energy: -49.593
Base-Backbone interact. energy: -0.244
local terms energy: -74.377084
where:
bonds (distance) C4'-P energy: -17.123
bonds (distance) P-C4' energy: -17.162
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -8.830
tors. eta vs tors. theta energy: -16.329
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: 450
Temperature: 1.157143
Total energy: -202.960861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.115314 (E_RNA)
where:
Base-Base interactions energy: -133.724
where: short stacking energy: -52.286
Base-Backbone interact. energy: -0.114
local terms energy: -70.616351
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -13.415
flat angles C4'-P-C4' energy: -10.936
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -17.463
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -145.791895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.791895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.840269 (E_RNA)
where:
Base-Base interactions energy: -95.896
where: short stacking energy: -33.521
Base-Backbone interact. energy: -0.118
local terms energy: -55.208648
where:
bonds (distance) C4'-P energy: -10.080
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -12.256
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -6.167
Dist. restrs. and SS energy: 5.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -129.393210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.393210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.757239 (E_RNA)
where:
Base-Base interactions energy: -81.456
where: short stacking energy: -32.507
Base-Backbone interact. energy: -0.203
local terms energy: -59.245436
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -7.866
tors. eta vs tors. theta energy: -5.503
Dist. restrs. and SS energy: 8.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -117.309095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.309095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.251256 (E_RNA)
where:
Base-Base interactions energy: -72.353
where: short stacking energy: -25.613
Base-Backbone interact. energy: 0.846
local terms energy: -53.041550
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -12.893
flat angles P-C4'-P energy: -3.850
tors. eta vs tors. theta energy: -4.437
Dist. restrs. and SS energy: 5.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -273.884004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.884004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.908073 (E_RNA)
where:
Base-Base interactions energy: -183.060
where: short stacking energy: -81.948
Base-Backbone interact. energy: -0.004
local terms energy: -90.843692
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -20.151
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -26.947
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: 451
Temperature: 0.964286
Total energy: -232.107140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.107140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.168493 (E_RNA)
where:
Base-Base interactions energy: -150.663
where: short stacking energy: -69.696
Base-Backbone interact. energy: -0.387
local terms energy: -81.118727
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -9.954
tors. eta vs tors. theta energy: -18.950
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -214.822174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.822174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.092454 (E_RNA)
where:
Base-Base interactions energy: -141.396
where: short stacking energy: -60.497
Base-Backbone interact. energy: -0.622
local terms energy: -76.189859
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -16.581
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -13.768
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.115 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -213.931246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.931246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.199610 (E_RNA)
where:
Base-Base interactions energy: -145.785
where: short stacking energy: -63.275
Base-Backbone interact. energy: -0.133
local terms energy: -69.026365
where:
bonds (distance) C4'-P energy: -12.243
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -13.733
flat angles P-C4'-P energy: -8.904
tors. eta vs tors. theta energy: -17.432
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -186.867017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.867017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.217832 (E_RNA)
where:
Base-Base interactions energy: -131.438
where: short stacking energy: -48.924
Base-Backbone interact. energy: 0.695
local terms energy: -56.474640
where:
bonds (distance) C4'-P energy: -11.337
bonds (distance) P-C4' energy: -10.738
flat angles C4'-P-C4' energy: -15.455
flat angles P-C4'-P energy: -8.366
tors. eta vs tors. theta energy: -10.578
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: 6
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -183.346340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.346340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.455570 (E_RNA)
where:
Base-Base interactions energy: -119.723
where: short stacking energy: -50.114
Base-Backbone interact. energy: -0.064
local terms energy: -68.817962
where:
bonds (distance) C4'-P energy: -15.147
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -18.103
flat angles P-C4'-P energy: -9.293
tors. eta vs tors. theta energy: -12.622
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -144.756807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.756807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.087612 (E_RNA)
where:
Base-Base interactions energy: -93.846
where: short stacking energy: -28.241
Base-Backbone interact. energy: 0.541
local terms energy: -58.782697
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -13.062
flat angles C4'-P-C4' energy: -15.475
flat angles P-C4'-P energy: -5.003
tors. eta vs tors. theta energy: -9.752
Dist. restrs. and SS energy: 7.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -119.046680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.046680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.677324 (E_RNA)
where:
Base-Base interactions energy: -67.559
where: short stacking energy: -24.428
Base-Backbone interact. energy: -0.297
local terms energy: -58.571960
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -15.820
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -6.018
tors. eta vs tors. theta energy: -4.453
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -273.565643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.565643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.677497 (E_RNA)
where:
Base-Base interactions energy: -182.966
where: short stacking energy: -82.391
Base-Backbone interact. energy: -0.000
local terms energy: -90.710853
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -16.159
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: -27.850
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -233.778114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.778114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.123133 (E_RNA)
where:
Base-Base interactions energy: -154.180
where: short stacking energy: -63.579
Base-Backbone interact. energy: -0.722
local terms energy: -79.221302
where:
bonds (distance) C4'-P energy: -11.631
bonds (distance) P-C4' energy: -18.419
flat angles C4'-P-C4' energy: -17.241
flat angles P-C4'-P energy: -11.595
tors. eta vs tors. theta energy: -20.336
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: 3, replica: 2
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -207.661559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.661559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.587451 (E_RNA)
where:
Base-Base interactions energy: -139.948
where: short stacking energy: -59.772
Base-Backbone interact. energy: -0.088
local terms energy: -68.551180
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -16.896
flat angles C4'-P-C4' energy: -15.635
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -15.048
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -214.995083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.995083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.099186 (E_RNA)
where:
Base-Base interactions energy: -151.078
where: short stacking energy: -65.672
Base-Backbone interact. energy: 1.074
local terms energy: -69.750414
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -9.163
flat angles C4'-P-C4' energy: -15.575
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -15.443
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.656 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -188.476398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.476398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.979038 (E_RNA)
where:
Base-Base interactions energy: -126.377
where: short stacking energy: -50.744
Base-Backbone interact. energy: -0.092
local terms energy: -68.858712
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -13.208
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -9.986
tors. eta vs tors. theta energy: -16.615
Dist. restrs. and SS energy: 4.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -189.595045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.595045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.164717 (E_RNA)
where:
Base-Base interactions energy: -131.524
where: short stacking energy: -50.761
Base-Backbone interact. energy: -0.336
local terms energy: -58.304360
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -12.782
flat angles C4'-P-C4' energy: -10.950
flat angles P-C4'-P energy: -11.019
tors. eta vs tors. theta energy: -9.762
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -85.360160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.829090 (E_RNA)
where:
Base-Base interactions energy: -50.337
where: short stacking energy: -14.393
Base-Backbone interact. energy: 4.320
local terms energy: -46.812441
where:
bonds (distance) C4'-P energy: -11.718
bonds (distance) P-C4' energy: -10.693
flat angles C4'-P-C4' energy: -16.730
flat angles P-C4'-P energy: -10.654
tors. eta vs tors. theta energy: 2.983
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -143.602862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.602862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.667493 (E_RNA)
where:
Base-Base interactions energy: -91.616
where: short stacking energy: -31.695
Base-Backbone interact. energy: 2.441
local terms energy: -60.081831
where:
bonds (distance) C4'-P energy: -17.604
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -14.466
flat angles P-C4'-P energy: -2.030
tors. eta vs tors. theta energy: -8.152
Dist. restrs. and SS energy: 5.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -276.032856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.032856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.214275 (E_RNA)
where:
Base-Base interactions energy: -181.040
where: short stacking energy: -82.945
Base-Backbone interact. energy: -0.000
local terms energy: -95.173939
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -19.107
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -27.830
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: 4
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -229.917706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.917706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.342174 (E_RNA)
where:
Base-Base interactions energy: -149.823
where: short stacking energy: -65.801
Base-Backbone interact. energy: -0.590
local terms energy: -79.929041
where:
bonds (distance) C4'-P energy: -12.314
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -15.405
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -18.726
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: 3, replica: 2
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -210.611325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.611325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.276877 (E_RNA)
where:
Base-Base interactions energy: -133.073
where: short stacking energy: -59.250
Base-Backbone interact. energy: -0.201
local terms energy: -78.002751
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -16.297
flat angles C4'-P-C4' energy: -17.492
flat angles P-C4'-P energy: -12.182
tors. eta vs tors. theta energy: -14.567
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -192.384407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.052615 (E_RNA)
where:
Base-Base interactions energy: -132.409
where: short stacking energy: -52.537
Base-Backbone interact. energy: -0.098
local terms energy: -66.875931
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -13.337
flat angles C4'-P-C4' energy: -14.162
flat angles P-C4'-P energy: -9.460
tors. eta vs tors. theta energy: -15.752
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.330 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -194.857046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.857046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.100856 (E_RNA)
where:
Base-Base interactions energy: -130.722
where: short stacking energy: -54.411
Base-Backbone interact. energy: -0.471
local terms energy: -65.508039
where:
bonds (distance) C4'-P energy: -13.428
bonds (distance) P-C4' energy: -14.941
flat angles C4'-P-C4' energy: -14.564
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -10.474
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -186.596885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.596885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.877599 (E_RNA)
where:
Base-Base interactions energy: -124.049
where: short stacking energy: -52.652
Base-Backbone interact. energy: -0.088
local terms energy: -62.740653
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -12.558
flat angles C4'-P-C4' energy: -12.551
flat angles P-C4'-P energy: -12.257
tors. eta vs tors. theta energy: -11.803
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: 3
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -92.837741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.837741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.632704 (E_RNA)
where:
Base-Base interactions energy: -60.996
where: short stacking energy: -34.916
Base-Backbone interact. energy: 0.694
local terms energy: -45.375128
where:
bonds (distance) C4'-P energy: -11.657
bonds (distance) P-C4' energy: -11.696
flat angles C4'-P-C4' energy: -11.121
flat angles P-C4'-P energy: -6.215
tors. eta vs tors. theta energy: -4.686
Dist. restrs. and SS energy: 12.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -109.933395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.933395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.323264 (E_RNA)
where:
Base-Base interactions energy: -70.025
where: short stacking energy: -24.815
Base-Backbone interact. energy: -0.836
local terms energy: -45.462562
where:
bonds (distance) C4'-P energy: -12.491
bonds (distance) P-C4' energy: -9.369
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -2.929
tors. eta vs tors. theta energy: -4.976
Dist. restrs. and SS energy: 6.390 (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: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -277.019311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.019311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.221452 (E_RNA)
where:
Base-Base interactions energy: -178.323
where: short stacking energy: -82.572
Base-Backbone interact. energy: -0.000
local terms energy: -98.898405
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -28.907
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: 4
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -230.340997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.372395 (E_RNA)
where:
Base-Base interactions energy: -154.169
where: short stacking energy: -68.396
Base-Backbone interact. energy: -0.392
local terms energy: -75.810702
where:
bonds (distance) C4'-P energy: -15.497
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -11.449
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -16.994
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -205.257482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.257482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.923887 (E_RNA)
where:
Base-Base interactions energy: -132.178
where: short stacking energy: -59.757
Base-Backbone interact. energy: -0.157
local terms energy: -73.588224
where:
bonds (distance) C4'-P energy: -12.891
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -14.092
flat angles P-C4'-P energy: -9.250
tors. eta vs tors. theta energy: -16.075
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -195.590257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.590257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.727244 (E_RNA)
where:
Base-Base interactions energy: -126.952
where: short stacking energy: -47.541
Base-Backbone interact. energy: -0.079
local terms energy: -72.468286
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -12.025
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -14.623
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -198.782097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.782097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.213315 (E_RNA)
where:
Base-Base interactions energy: -131.677
where: short stacking energy: -51.588
Base-Backbone interact. energy: -0.494
local terms energy: -68.042512
where:
bonds (distance) C4'-P energy: -13.677
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -10.636
flat angles P-C4'-P energy: -8.213
tors. eta vs tors. theta energy: -18.158
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -176.667362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.941903 (E_RNA)
where:
Base-Base interactions energy: -122.610
where: short stacking energy: -44.556
Base-Backbone interact. energy: -0.168
local terms energy: -58.194724
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -13.831
flat angles C4'-P-C4' energy: -13.124
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -12.264
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -106.062653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.062653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.332667 (E_RNA)
where:
Base-Base interactions energy: -72.702
where: short stacking energy: -25.322
Base-Backbone interact. energy: -0.349
local terms energy: -41.281407
where:
bonds (distance) C4'-P energy: -7.769
bonds (distance) P-C4' energy: -13.270
flat angles C4'-P-C4' energy: -10.344
flat angles P-C4'-P energy: -6.363
tors. eta vs tors. theta energy: -3.535
Dist. restrs. and SS energy: 8.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -83.295502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.015135 (E_RNA)
where:
Base-Base interactions energy: -52.370
where: short stacking energy: -23.476
Base-Backbone interact. energy: -0.442
local terms energy: -40.203382
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -12.604
flat angles C4'-P-C4' energy: -7.182
flat angles P-C4'-P energy: -4.049
tors. eta vs tors. theta energy: -3.214
Dist. restrs. and SS energy: 9.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -275.856301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.856301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.950550 (E_RNA)
where:
Base-Base interactions energy: -181.291
where: short stacking energy: -88.582
Base-Backbone interact. energy: -0.035
local terms energy: -94.625170
where:
bonds (distance) C4'-P energy: -16.935
bonds (distance) P-C4' energy: -17.449
flat angles C4'-P-C4' energy: -15.486
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -28.699
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: 455
Temperature: 0.964286
Total energy: -236.626755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.626755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.734949 (E_RNA)
where:
Base-Base interactions energy: -155.811
where: short stacking energy: -64.247
Base-Backbone interact. energy: -0.298
local terms energy: -80.625878
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -14.698
flat angles C4'-P-C4' energy: -16.501
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -21.641
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -205.146810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.146810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.112823 (E_RNA)
where:
Base-Base interactions energy: -132.862
where: short stacking energy: -58.320
Base-Backbone interact. energy: -0.146
local terms energy: -73.105364
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -17.787
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -7.558
tors. eta vs tors. theta energy: -14.241
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: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -208.883731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.883731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.507941 (E_RNA)
where:
Base-Base interactions energy: -135.091
where: short stacking energy: -52.607
Base-Backbone interact. energy: -0.134
local terms energy: -75.283289
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -10.419
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -15.856
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -183.440000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.440000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.038769 (E_RNA)
where:
Base-Base interactions energy: -121.838
where: short stacking energy: -52.004
Base-Backbone interact. energy: -0.119
local terms energy: -69.074492
where:
bonds (distance) C4'-P energy: -6.720
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -15.900
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -15.975
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -134.280113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.280113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.751950 (E_RNA)
where:
Base-Base interactions energy: -80.855
where: short stacking energy: -29.909
Base-Backbone interact. energy: -0.485
local terms energy: -57.412066
where:
bonds (distance) C4'-P energy: -17.394
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -11.091
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -4.395
Dist. restrs. and SS energy: 4.472 (S_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: 455
Temperature: 1.285714
Total energy: -172.717646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.717646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.479789 (E_RNA)
where:
Base-Base interactions energy: -131.767
where: short stacking energy: -52.071
Base-Backbone interact. energy: -0.340
local terms energy: -44.120681
where:
bonds (distance) C4'-P energy: -15.617
bonds (distance) P-C4' energy: -9.793
flat angles C4'-P-C4' energy: -2.891
flat angles P-C4'-P energy: -2.411
tors. eta vs tors. theta energy: -13.408
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -66.115052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.471375 (E_RNA)
where:
Base-Base interactions energy: -31.823
where: short stacking energy: -13.879
Base-Backbone interact. energy: -0.533
local terms energy: -51.158759
where:
bonds (distance) C4'-P energy: -17.208
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -10.532
flat angles P-C4'-P energy: -10.087
tors. eta vs tors. theta energy: 4.332
Dist. restrs. and SS energy: 15.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -285.006719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.006719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.083002 (E_RNA)
where:
Base-Base interactions energy: -188.722
where: short stacking energy: -89.773
Base-Backbone interact. energy: -0.004
local terms energy: -96.357238
where:
bonds (distance) C4'-P energy: -19.386
bonds (distance) P-C4' energy: -19.459
flat angles C4'-P-C4' energy: -16.920
flat angles P-C4'-P energy: -12.566
tors. eta vs tors. theta energy: -28.026
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: 456
Temperature: 0.964286
Total energy: -234.202408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.252124 (E_RNA)
where:
Base-Base interactions energy: -154.917
where: short stacking energy: -67.581
Base-Backbone interact. energy: -0.457
local terms energy: -78.878395
where:
bonds (distance) C4'-P energy: -16.923
bonds (distance) P-C4' energy: -15.849
flat angles C4'-P-C4' energy: -15.422
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -18.794
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: 456
Temperature: 1.028571
Total energy: -217.201734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.201734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.630371 (E_RNA)
where:
Base-Base interactions energy: -144.087
where: short stacking energy: -61.286
Base-Backbone interact. energy: -0.040
local terms energy: -73.504077
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -11.533
flat angles C4'-P-C4' energy: -13.838
flat angles P-C4'-P energy: -9.844
tors. eta vs tors. theta energy: -20.703
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -205.161441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.161441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.670049 (E_RNA)
where:
Base-Base interactions energy: -139.448
where: short stacking energy: -54.182
Base-Backbone interact. energy: -0.677
local terms energy: -67.713349
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -18.143
flat angles C4'-P-C4' energy: -14.379
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -8.449
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -183.111063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.430879 (E_RNA)
where:
Base-Base interactions energy: -122.630
where: short stacking energy: -53.799
Base-Backbone interact. energy: -0.196
local terms energy: -64.339948
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -15.923
flat angles C4'-P-C4' energy: -11.036
flat angles P-C4'-P energy: -6.802
tors. eta vs tors. theta energy: -16.584
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -144.550065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.550065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.594284 (E_RNA)
where:
Base-Base interactions energy: -88.993
where: short stacking energy: -34.616
Base-Backbone interact. energy: 0.675
local terms energy: -58.938112
where:
bonds (distance) C4'-P energy: -13.255
bonds (distance) P-C4' energy: -11.158
flat angles C4'-P-C4' energy: -14.864
flat angles P-C4'-P energy: -10.772
tors. eta vs tors. theta energy: -8.889
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -172.932101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.932101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.844396 (E_RNA)
where:
Base-Base interactions energy: -121.061
where: short stacking energy: -41.413
Base-Backbone interact. energy: -0.517
local terms energy: -53.509644
where:
bonds (distance) C4'-P energy: -13.593
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -5.881
flat angles P-C4'-P energy: -4.701
tors. eta vs tors. theta energy: -10.906
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -70.065490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.065490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.605573 (E_RNA)
where:
Base-Base interactions energy: -38.648
where: short stacking energy: -18.067
Base-Backbone interact. energy: -1.374
local terms energy: -46.443306
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -14.984
flat angles C4'-P-C4' energy: -11.150
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: 3.950
Dist. restrs. and SS energy: 13.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -269.574972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.574972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.654235 (E_RNA)
where:
Base-Base interactions energy: -179.416
where: short stacking energy: -83.443
Base-Backbone interact. energy: -0.003
local terms energy: -90.235422
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -11.535
tors. eta vs tors. theta energy: -26.392
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -229.003253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.003253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.786449 (E_RNA)
where:
Base-Base interactions energy: -151.280
where: short stacking energy: -67.708
Base-Backbone interact. energy: -0.248
local terms energy: -79.276600
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -13.521
flat angles P-C4'-P energy: -14.637
tors. eta vs tors. theta energy: -18.059
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -227.926192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.926192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.049001 (E_RNA)
where:
Base-Base interactions energy: -150.992
where: short stacking energy: -67.054
Base-Backbone interact. energy: -0.065
local terms energy: -78.917862
where:
bonds (distance) C4'-P energy: -13.702
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -10.697
tors. eta vs tors. theta energy: -21.818
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -196.563411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.563411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.643925 (E_RNA)
where:
Base-Base interactions energy: -132.816
where: short stacking energy: -52.976
Base-Backbone interact. energy: -0.260
local terms energy: -68.446011
where:
bonds (distance) C4'-P energy: -11.926
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -16.354
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -13.173
Dist. restrs. and SS energy: 4.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -194.827950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.827950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.807004 (E_RNA)
where:
Base-Base interactions energy: -121.588
where: short stacking energy: -54.434
Base-Backbone interact. energy: -0.692
local terms energy: -74.526928
where:
bonds (distance) C4'-P energy: -15.403
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -14.623
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -15.869
Dist. restrs. and SS energy: 1.979 (S_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: 457
Temperature: 1.221429
Total energy: -166.430438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.430438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.528259 (E_RNA)
where:
Base-Base interactions energy: -114.977
where: short stacking energy: -44.454
Base-Backbone interact. energy: 0.153
local terms energy: -55.358157
where:
bonds (distance) C4'-P energy: -3.701
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -18.439
flat angles P-C4'-P energy: -5.970
tors. eta vs tors. theta energy: -10.900
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -156.571797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.571797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.777090 (E_RNA)
where:
Base-Base interactions energy: -114.186
where: short stacking energy: -40.749
Base-Backbone interact. energy: -1.096
local terms energy: -43.494725
where:
bonds (distance) C4'-P energy: -7.358
bonds (distance) P-C4' energy: -15.165
flat angles C4'-P-C4' energy: -8.472
flat angles P-C4'-P energy: -9.166
tors. eta vs tors. theta energy: -3.334
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -76.688520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.688520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.947849 (E_RNA)
where:
Base-Base interactions energy: -45.675
where: short stacking energy: -18.094
Base-Backbone interact. energy: -0.321
local terms energy: -43.951910
where:
bonds (distance) C4'-P energy: -10.116
bonds (distance) P-C4' energy: -14.025
flat angles C4'-P-C4' energy: -13.397
flat angles P-C4'-P energy: -7.317
tors. eta vs tors. theta energy: 0.903
Dist. restrs. and SS energy: 13.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -279.238984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.238984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.330942 (E_RNA)
where:
Base-Base interactions energy: -186.207
where: short stacking energy: -87.736
Base-Backbone interact. energy: -0.000
local terms energy: -93.123118
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -28.220
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: 4
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -225.436954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.436954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.482147 (E_RNA)
where:
Base-Base interactions energy: -147.074
where: short stacking energy: -63.265
Base-Backbone interact. energy: -0.318
local terms energy: -79.563630
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -15.284
flat angles C4'-P-C4' energy: -16.348
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -19.853
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -234.386017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.948165 (E_RNA)
where:
Base-Base interactions energy: -161.475
where: short stacking energy: -76.431
Base-Backbone interact. energy: -0.080
local terms energy: -74.591445
where:
bonds (distance) C4'-P energy: -10.212
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -23.250
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -201.154986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.094656 (E_RNA)
where:
Base-Base interactions energy: -140.429
where: short stacking energy: -63.500
Base-Backbone interact. energy: -0.100
local terms energy: -66.436793
where:
bonds (distance) C4'-P energy: -9.258
bonds (distance) P-C4' energy: -15.408
flat angles C4'-P-C4' energy: -13.102
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -15.216
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -179.152060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.254133 (E_RNA)
where:
Base-Base interactions energy: -116.719
where: short stacking energy: -37.862
Base-Backbone interact. energy: -0.362
local terms energy: -62.790769
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -11.258
flat angles P-C4'-P energy: -8.188
tors. eta vs tors. theta energy: -8.669
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -207.916069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.850810 (E_RNA)
where:
Base-Base interactions energy: -141.000
where: short stacking energy: -63.580
Base-Backbone interact. energy: -0.380
local terms energy: -68.470577
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -14.350
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -11.952
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -161.691942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.691942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.160900 (E_RNA)
where:
Base-Base interactions energy: -109.504
where: short stacking energy: -37.350
Base-Backbone interact. energy: -0.707
local terms energy: -54.949557
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -4.659
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: -8.896
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -59.831960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -59.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -72.922357 (E_RNA)
where:
Base-Base interactions energy: -32.449
where: short stacking energy: -16.521
Base-Backbone interact. energy: -0.582
local terms energy: -40.717929
where:
bonds (distance) C4'-P energy: -14.955
bonds (distance) P-C4' energy: -14.797
flat angles C4'-P-C4' energy: -9.431
flat angles P-C4'-P energy: -2.908
tors. eta vs tors. theta energy: 1.374
Dist. restrs. and SS energy: 13.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -276.678703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.678703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.802942 (E_RNA)
where:
Base-Base interactions energy: -183.891
where: short stacking energy: -89.552
Base-Backbone interact. energy: -0.001
local terms energy: -92.910716
where:
bonds (distance) C4'-P energy: -14.792
bonds (distance) P-C4' energy: -16.610
flat angles C4'-P-C4' energy: -19.129
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -28.721
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: 4
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -224.447654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.447654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.591882 (E_RNA)
where:
Base-Base interactions energy: -150.418
where: short stacking energy: -62.778
Base-Backbone interact. energy: -0.380
local terms energy: -73.794138
where:
bonds (distance) C4'-P energy: -13.312
bonds (distance) P-C4' energy: -15.086
flat angles C4'-P-C4' energy: -18.372
flat angles P-C4'-P energy: -9.996
tors. eta vs tors. theta energy: -17.028
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -238.381181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.681853 (E_RNA)
where:
Base-Base interactions energy: -158.046
where: short stacking energy: -73.024
Base-Backbone interact. energy: -0.019
local terms energy: -81.572196
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -19.711
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -197.839614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.839614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.828419 (E_RNA)
where:
Base-Base interactions energy: -143.080
where: short stacking energy: -54.018
Base-Backbone interact. energy: -0.182
local terms energy: -59.163074
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -14.892
flat angles C4'-P-C4' energy: -10.608
flat angles P-C4'-P energy: -3.906
tors. eta vs tors. theta energy: -13.733
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -172.193241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.193241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.191997 (E_RNA)
where:
Base-Base interactions energy: -129.967
where: short stacking energy: -48.799
Base-Backbone interact. energy: -0.299
local terms energy: -44.266799
where:
bonds (distance) C4'-P energy: -13.660
bonds (distance) P-C4' energy: -10.140
flat angles C4'-P-C4' energy: -7.061
flat angles P-C4'-P energy: -8.708
tors. eta vs tors. theta energy: -4.697
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -181.326175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.326175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.224831 (E_RNA)
where:
Base-Base interactions energy: -126.865
where: short stacking energy: -50.906
Base-Backbone interact. energy: -0.559
local terms energy: -54.801237
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -11.072
flat angles C4'-P-C4' energy: -8.931
flat angles P-C4'-P energy: -8.485
tors. eta vs tors. theta energy: -13.679
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -127.259389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.259389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.453913 (E_RNA)
where:
Base-Base interactions energy: -84.003
where: short stacking energy: -30.404
Base-Backbone interact. energy: -0.515
local terms energy: -50.784633
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -13.050
flat angles P-C4'-P energy: -2.745
tors. eta vs tors. theta energy: -5.681
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -90.245384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.294768 (E_RNA)
where:
Base-Base interactions energy: -61.161
where: short stacking energy: -27.037
Base-Backbone interact. energy: -0.492
local terms energy: -46.877963
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -11.440
flat angles C4'-P-C4' energy: -13.738
flat angles P-C4'-P energy: -5.577
tors. eta vs tors. theta energy: -2.198
Dist. restrs. and SS energy: 17.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -278.976267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.976267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.277850 (E_RNA)
where:
Base-Base interactions energy: -185.535
where: short stacking energy: -87.756
Base-Backbone interact. energy: -0.004
local terms energy: -93.738255
where:
bonds (distance) C4'-P energy: -16.338
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -28.774
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: 4
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -228.640863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.640863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.975752 (E_RNA)
where:
Base-Base interactions energy: -150.364
where: short stacking energy: -57.702
Base-Backbone interact. energy: -0.292
local terms energy: -78.319248
where:
bonds (distance) C4'-P energy: -15.098
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -19.513
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: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -202.248597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.248597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.786700 (E_RNA)
where:
Base-Base interactions energy: -134.128
where: short stacking energy: -61.760
Base-Backbone interact. energy: -0.221
local terms energy: -74.437653
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -14.887
flat angles C4'-P-C4' energy: -14.379
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -16.410
Dist. restrs. and SS energy: 6.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -222.273339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.273339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.380416 (E_RNA)
where:
Base-Base interactions energy: -150.429
where: short stacking energy: -70.019
Base-Backbone interact. energy: -0.030
local terms energy: -71.924559
where:
bonds (distance) C4'-P energy: -11.380
bonds (distance) P-C4' energy: -13.806
flat angles C4'-P-C4' energy: -10.630
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -22.064
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -196.797884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.797884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.675903 (E_RNA)
where:
Base-Base interactions energy: -129.163
where: short stacking energy: -50.047
Base-Backbone interact. energy: -0.760
local terms energy: -67.753400
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -15.331
flat angles C4'-P-C4' energy: -11.463
flat angles P-C4'-P energy: -13.566
tors. eta vs tors. theta energy: -11.851
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -165.751588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.116948 (E_RNA)
where:
Base-Base interactions energy: -117.352
where: short stacking energy: -39.890
Base-Backbone interact. energy: -0.293
local terms energy: -52.207848
where:
bonds (distance) C4'-P energy: -14.066
bonds (distance) P-C4' energy: -11.752
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -6.220
tors. eta vs tors. theta energy: -6.169
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -139.757733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.757733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.535613 (E_RNA)
where:
Base-Base interactions energy: -90.353
where: short stacking energy: -28.730
Base-Backbone interact. energy: -0.434
local terms energy: -56.749362
where:
bonds (distance) C4'-P energy: -13.809
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -5.889
Dist. restrs. and SS energy: 7.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -81.401047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.401047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.068830 (E_RNA)
where:
Base-Base interactions energy: -57.412
where: short stacking energy: -24.215
Base-Backbone interact. energy: 0.019
local terms energy: -42.676417
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -10.315
flat angles C4'-P-C4' energy: -10.643
flat angles P-C4'-P energy: -4.420
tors. eta vs tors. theta energy: -2.957
Dist. restrs. and SS energy: 18.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -271.674162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.674162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.725904 (E_RNA)
where:
Base-Base interactions energy: -179.649
where: short stacking energy: -85.474
Base-Backbone interact. energy: -0.001
local terms energy: -92.075840
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -15.472
flat angles P-C4'-P energy: -14.937
tors. eta vs tors. theta energy: -27.589
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -234.396685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.396685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.526518 (E_RNA)
where:
Base-Base interactions energy: -151.968
where: short stacking energy: -64.742
Base-Backbone interact. energy: -0.444
local terms energy: -82.114937
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -19.862
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -206.290808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.257507 (E_RNA)
where:
Base-Base interactions energy: -137.361
where: short stacking energy: -59.630
Base-Backbone interact. energy: -0.190
local terms energy: -74.707164
where:
bonds (distance) C4'-P energy: -14.413
bonds (distance) P-C4' energy: -18.297
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -8.780
tors. eta vs tors. theta energy: -16.423
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. 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: -227.816274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.816274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.726521 (E_RNA)
where:
Base-Base interactions energy: -160.136
where: short stacking energy: -73.163
Base-Backbone interact. energy: -0.190
local terms energy: -70.249796
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -15.061
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -21.446
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -212.649813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.649813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.760054 (E_RNA)
where:
Base-Base interactions energy: -141.926
where: short stacking energy: -62.740
Base-Backbone interact. energy: -0.519
local terms energy: -71.315071
where:
bonds (distance) C4'-P energy: -10.733
bonds (distance) P-C4' energy: -18.068
flat angles C4'-P-C4' energy: -11.122
flat angles P-C4'-P energy: -12.811
tors. eta vs tors. theta energy: -18.581
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -135.754051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.048135 (E_RNA)
where:
Base-Base interactions energy: -92.639
where: short stacking energy: -38.662
Base-Backbone interact. energy: -0.215
local terms energy: -55.704964
where:
bonds (distance) C4'-P energy: -15.383
bonds (distance) P-C4' energy: -11.156
flat angles C4'-P-C4' energy: -17.332
flat angles P-C4'-P energy: -6.933
tors. eta vs tors. theta energy: -4.902
Dist. restrs. and SS energy: 10.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -155.106268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.106268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.599270 (E_RNA)
where:
Base-Base interactions energy: -115.143
where: short stacking energy: -44.044
Base-Backbone interact. energy: -0.363
local terms energy: -46.104556
where:
bonds (distance) C4'-P energy: -10.754
bonds (distance) P-C4' energy: -10.415
flat angles C4'-P-C4' energy: -14.069
flat angles P-C4'-P energy: -5.564
tors. eta vs tors. theta energy: -5.302
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -82.240624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.794152 (E_RNA)
where:
Base-Base interactions energy: -52.046
where: short stacking energy: -1.524
Base-Backbone interact. energy: 0.171
local terms energy: -37.918825
where:
bonds (distance) C4'-P energy: -9.978
bonds (distance) P-C4' energy: -9.599
flat angles C4'-P-C4' energy: -10.792
flat angles P-C4'-P energy: -6.499
tors. eta vs tors. theta energy: -1.050
Dist. restrs. and SS energy: 7.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -272.721991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.721991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.192627 (E_RNA)
where:
Base-Base interactions energy: -179.691
where: short stacking energy: -85.102
Base-Backbone interact. energy: -0.003
local terms energy: -93.498910
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -18.155
flat angles C4'-P-C4' energy: -16.577
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -24.747
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -221.162246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.193777 (E_RNA)
where:
Base-Base interactions energy: -142.805
where: short stacking energy: -63.355
Base-Backbone interact. energy: -0.211
local terms energy: -79.178509
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -11.683
tors. eta vs tors. theta energy: -16.300
Dist. restrs. and SS energy: 1.032 (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: 462
Temperature: 1.028571
Total energy: -233.530839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.530839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.837107 (E_RNA)
where:
Base-Base interactions energy: -150.529
where: short stacking energy: -66.077
Base-Backbone interact. energy: -0.246
local terms energy: -86.012141
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -13.249
tors. eta vs tors. theta energy: -20.837
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -195.125797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.125797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.531377 (E_RNA)
where:
Base-Base interactions energy: -126.468
where: short stacking energy: -53.181
Base-Backbone interact. energy: -0.940
local terms energy: -70.123886
where:
bonds (distance) C4'-P energy: -11.537
bonds (distance) P-C4' energy: -13.252
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -18.151
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -214.917581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.917581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.019057 (E_RNA)
where:
Base-Base interactions energy: -148.409
where: short stacking energy: -61.409
Base-Backbone interact. energy: -0.212
local terms energy: -66.398512
where:
bonds (distance) C4'-P energy: -10.898
bonds (distance) P-C4' energy: -9.053
flat angles C4'-P-C4' energy: -16.500
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -16.899
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: 462
Temperature: 1.221429
Total energy: -159.725517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.966262 (E_RNA)
where:
Base-Base interactions energy: -101.449
where: short stacking energy: -35.603
Base-Backbone interact. energy: 1.092
local terms energy: -64.692574
where:
bonds (distance) C4'-P energy: -10.039
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -12.221
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: -12.600
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -115.047405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.047405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.711698 (E_RNA)
where:
Base-Base interactions energy: -72.317
where: short stacking energy: -21.641
Base-Backbone interact. energy: -0.312
local terms energy: -48.082575
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -9.717
flat angles P-C4'-P energy: -8.137
tors. eta vs tors. theta energy: -1.907
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -157.289687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.289687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.765429 (E_RNA)
where:
Base-Base interactions energy: -96.771
where: short stacking energy: -38.806
Base-Backbone interact. energy: -0.772
local terms energy: -63.392832
where:
bonds (distance) C4'-P energy: -11.715
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -10.543
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -10.945
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -273.424971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.424971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.501607 (E_RNA)
where:
Base-Base interactions energy: -188.737
where: short stacking energy: -91.746
Base-Backbone interact. energy: -0.001
local terms energy: -84.763523
where:
bonds (distance) C4'-P energy: -13.999
bonds (distance) P-C4' energy: -17.115
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -26.920
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -243.981894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.981894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.335801 (E_RNA)
where:
Base-Base interactions energy: -155.344
where: short stacking energy: -76.197
Base-Backbone interact. energy: -0.209
local terms energy: -90.441578
where:
bonds (distance) C4'-P energy: -13.698
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -19.366
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -23.226
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -220.048808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.048808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.221684 (E_RNA)
where:
Base-Base interactions energy: -139.678
where: short stacking energy: -58.343
Base-Backbone interact. energy: -0.384
local terms energy: -80.159735
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -10.723
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -19.285
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: 463
Temperature: 1.092857
Total energy: -212.535989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.535989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.917555 (E_RNA)
where:
Base-Base interactions energy: -142.079
where: short stacking energy: -53.392
Base-Backbone interact. energy: -0.051
local terms energy: -70.787102
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -15.756
flat angles P-C4'-P energy: -6.826
tors. eta vs tors. theta energy: -15.238
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: 6
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -187.383227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.339102 (E_RNA)
where:
Base-Base interactions energy: -130.521
where: short stacking energy: -56.048
Base-Backbone interact. energy: -0.158
local terms energy: -60.809104
where:
bonds (distance) C4'-P energy: -10.609
bonds (distance) P-C4' energy: -12.928
flat angles C4'-P-C4' energy: -18.208
flat angles P-C4'-P energy: -6.126
tors. eta vs tors. theta energy: -12.937
Dist. restrs. and SS energy: 3.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -147.584352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.584352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.051069 (E_RNA)
where:
Base-Base interactions energy: -104.034
where: short stacking energy: -31.914
Base-Backbone interact. energy: -1.765
local terms energy: -50.251297
where:
bonds (distance) C4'-P energy: -13.909
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -8.844
flat angles P-C4'-P energy: -7.205
tors. eta vs tors. theta energy: -4.328
Dist. restrs. and SS energy: 8.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -133.471267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.471267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.890881 (E_RNA)
where:
Base-Base interactions energy: -94.955
where: short stacking energy: -30.847
Base-Backbone interact. energy: 0.882
local terms energy: -45.817112
where:
bonds (distance) C4'-P energy: -11.453
bonds (distance) P-C4' energy: -15.364
flat angles C4'-P-C4' energy: -15.371
flat angles P-C4'-P energy: 0.987
tors. eta vs tors. theta energy: -4.617
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -128.522280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.522280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.398649 (E_RNA)
where:
Base-Base interactions energy: -88.803
where: short stacking energy: -26.600
Base-Backbone interact. energy: -0.524
local terms energy: -41.230800
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -3.094
flat angles C4'-P-C4' energy: -14.549
flat angles P-C4'-P energy: -5.603
tors. eta vs tors. theta energy: -5.335
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -248.546511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.546511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.302119 (E_RNA)
where:
Base-Base interactions energy: -164.165
where: short stacking energy: -76.786
Base-Backbone interact. energy: -0.220
local terms energy: -86.628456
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -19.384
flat angles P-C4'-P energy: -9.950
tors. eta vs tors. theta energy: -21.141
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -266.809730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.809730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.961285 (E_RNA)
where:
Base-Base interactions energy: -179.999
where: short stacking energy: -90.901
Base-Backbone interact. energy: -0.000
local terms energy: -86.962266
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -15.181
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -9.534
tors. eta vs tors. theta energy: -27.326
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -220.437720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.437720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.542758 (E_RNA)
where:
Base-Base interactions energy: -140.891
where: short stacking energy: -58.052
Base-Backbone interact. energy: -0.498
local terms energy: -79.153501
where:
bonds (distance) C4'-P energy: -15.636
bonds (distance) P-C4' energy: -19.967
flat angles C4'-P-C4' energy: -14.613
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -17.487
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -209.347352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.347352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.422002 (E_RNA)
where:
Base-Base interactions energy: -137.555
where: short stacking energy: -50.969
Base-Backbone interact. energy: 0.195
local terms energy: -72.062040
where:
bonds (distance) C4'-P energy: -10.534
bonds (distance) P-C4' energy: -17.502
flat angles C4'-P-C4' energy: -19.112
flat angles P-C4'-P energy: -9.796
tors. eta vs tors. theta energy: -15.117
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: 6
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -179.351657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.351657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.703524 (E_RNA)
where:
Base-Base interactions energy: -124.791
where: short stacking energy: -46.898
Base-Backbone interact. energy: -0.307
local terms energy: -58.605298
where:
bonds (distance) C4'-P energy: -13.230
bonds (distance) P-C4' energy: -11.552
flat angles C4'-P-C4' energy: -12.270
flat angles P-C4'-P energy: -7.884
tors. eta vs tors. theta energy: -13.668
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -127.616549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.616549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.755359 (E_RNA)
where:
Base-Base interactions energy: -82.865
where: short stacking energy: -25.720
Base-Backbone interact. energy: -0.527
local terms energy: -54.546159
where:
bonds (distance) C4'-P energy: -14.938
bonds (distance) P-C4' energy: -16.247
flat angles C4'-P-C4' energy: -10.345
flat angles P-C4'-P energy: -7.643
tors. eta vs tors. theta energy: -5.373
Dist. restrs. and SS energy: 9.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -154.837318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.837318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.052665 (E_RNA)
where:
Base-Base interactions energy: -110.853
where: short stacking energy: -40.565
Base-Backbone interact. energy: -0.067
local terms energy: -45.860537
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -12.629
flat angles C4'-P-C4' energy: -7.471
flat angles P-C4'-P energy: -6.919
tors. eta vs tors. theta energy: -4.759
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -103.169369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.169369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.822318 (E_RNA)
where:
Base-Base interactions energy: -66.144
where: short stacking energy: -28.575
Base-Backbone interact. energy: -0.036
local terms energy: -47.642608
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -7.277
flat angles P-C4'-P energy: -3.858
tors. eta vs tors. theta energy: -6.255
Dist. restrs. and SS energy: 10.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -251.190696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.263092 (E_RNA)
where:
Base-Base interactions energy: -165.220
where: short stacking energy: -73.632
Base-Backbone interact. energy: -0.197
local terms energy: -87.867628
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -16.493
flat angles C4'-P-C4' energy: -18.786
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -22.642
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -268.175599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.175599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.701189 (E_RNA)
where:
Base-Base interactions energy: -183.789
where: short stacking energy: -90.651
Base-Backbone interact. energy: -0.004
local terms energy: -84.907900
where:
bonds (distance) C4'-P energy: -9.764
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -15.950
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -27.306
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -231.979820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.979820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.050824 (E_RNA)
where:
Base-Base interactions energy: -153.620
where: short stacking energy: -62.807
Base-Backbone interact. energy: -0.331
local terms energy: -78.099818
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -15.186
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -18.823
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: 465
Temperature: 1.092857
Total energy: -215.665581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.665581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.212877 (E_RNA)
where:
Base-Base interactions energy: -144.364
where: short stacking energy: -60.194
Base-Backbone interact. energy: -0.453
local terms energy: -71.396668
where:
bonds (distance) C4'-P energy: -15.399
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -14.414
flat angles P-C4'-P energy: -9.215
tors. eta vs tors. theta energy: -15.614
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -181.498608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.498608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.858853 (E_RNA)
where:
Base-Base interactions energy: -130.788
where: short stacking energy: -44.611
Base-Backbone interact. energy: -0.046
local terms energy: -53.491700
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -13.949
flat angles C4'-P-C4' energy: -8.767
flat angles P-C4'-P energy: -5.259
tors. eta vs tors. theta energy: -12.378
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -159.889855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.889855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.276382 (E_RNA)
where:
Base-Base interactions energy: -106.496
where: short stacking energy: -36.936
Base-Backbone interact. energy: 0.593
local terms energy: -56.717986
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -12.251
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -8.473
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -149.739339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.269937 (E_RNA)
where:
Base-Base interactions energy: -94.698
where: short stacking energy: -42.864
Base-Backbone interact. energy: -1.821
local terms energy: -57.621816
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -13.395
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -8.707
Dist. restrs. and SS energy: 3.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -109.567123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.374011 (E_RNA)
where:
Base-Base interactions energy: -69.098
where: short stacking energy: -26.535
Base-Backbone interact. energy: -0.221
local terms energy: -48.054796
where:
bonds (distance) C4'-P energy: -12.857
bonds (distance) P-C4' energy: -15.699
flat angles C4'-P-C4' energy: -11.436
flat angles P-C4'-P energy: -0.314
tors. eta vs tors. theta energy: -7.749
Dist. restrs. and SS energy: 7.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -242.774875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.883020 (E_RNA)
where:
Base-Base interactions energy: -160.478
where: short stacking energy: -74.877
Base-Backbone interact. energy: -0.469
local terms energy: -82.175950
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -16.544
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -7.820
tors. eta vs tors. theta energy: -24.723
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -272.223633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.223633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.250576 (E_RNA)
where:
Base-Base interactions energy: -187.925
where: short stacking energy: -87.855
Base-Backbone interact. energy: -0.002
local terms energy: -84.324110
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -19.486
flat angles C4'-P-C4' energy: -17.578
flat angles P-C4'-P energy: -10.837
tors. eta vs tors. theta energy: -28.133
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: 4
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -230.179159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.179159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.211712 (E_RNA)
where:
Base-Base interactions energy: -153.274
where: short stacking energy: -65.188
Base-Backbone interact. energy: -0.324
local terms energy: -76.613360
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -16.486
flat angles C4'-P-C4' energy: -16.166
flat angles P-C4'-P energy: -10.778
tors. eta vs tors. theta energy: -18.528
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -199.485059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.571113 (E_RNA)
where:
Base-Base interactions energy: -133.549
where: short stacking energy: -52.015
Base-Backbone interact. energy: 0.626
local terms energy: -67.648583
where:
bonds (distance) C4'-P energy: -19.460
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -2.564
tors. eta vs tors. theta energy: -10.395
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -174.690495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.690495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.922365 (E_RNA)
where:
Base-Base interactions energy: -117.483
where: short stacking energy: -50.224
Base-Backbone interact. energy: -0.014
local terms energy: -59.425142
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -14.839
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -9.490
Dist. restrs. and SS energy: 2.232 (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: 466
Temperature: 1.221429
Total energy: -172.624608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.624608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.584976 (E_RNA)
where:
Base-Base interactions energy: -117.485
where: short stacking energy: -48.029
Base-Backbone interact. energy: -1.936
local terms energy: -58.505870
where:
bonds (distance) C4'-P energy: -13.344
bonds (distance) P-C4' energy: -15.732
flat angles C4'-P-C4' energy: -8.957
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -10.936
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -165.501033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.501033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.141739 (E_RNA)
where:
Base-Base interactions energy: -116.397
where: short stacking energy: -44.832
Base-Backbone interact. energy: 1.828
local terms energy: -55.227687
where:
bonds (distance) C4'-P energy: -11.887
bonds (distance) P-C4' energy: -11.890
flat angles C4'-P-C4' energy: -13.396
flat angles P-C4'-P energy: -7.895
tors. eta vs tors. theta energy: -10.160
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -127.957380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.957380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.393643 (E_RNA)
where:
Base-Base interactions energy: -87.280
where: short stacking energy: -22.665
Base-Backbone interact. energy: -0.208
local terms energy: -44.905334
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -8.806
flat angles C4'-P-C4' energy: -13.505
flat angles P-C4'-P energy: -3.270
tors. eta vs tors. theta energy: -3.102
Dist. restrs. and SS energy: 4.436 (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: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -241.284387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.284387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.802792 (E_RNA)
where:
Base-Base interactions energy: -160.029
where: short stacking energy: -74.316
Base-Backbone interact. energy: -0.175
local terms energy: -81.599146
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -19.033
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: -21.664
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -269.391158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.391158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.555071 (E_RNA)
where:
Base-Base interactions energy: -177.949
where: short stacking energy: -88.308
Base-Backbone interact. energy: -0.007
local terms energy: -91.598551
where:
bonds (distance) C4'-P energy: -15.904
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -18.036
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -27.957
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -226.739734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.739734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.849343 (E_RNA)
where:
Base-Base interactions energy: -145.806
where: short stacking energy: -60.752
Base-Backbone interact. energy: -0.414
local terms energy: -80.628640
where:
bonds (distance) C4'-P energy: -13.722
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -15.546
flat angles P-C4'-P energy: -16.249
tors. eta vs tors. theta energy: -19.262
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: 467
Temperature: 1.092857
Total energy: -201.669877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.053201 (E_RNA)
where:
Base-Base interactions energy: -134.008
where: short stacking energy: -53.579
Base-Backbone interact. energy: -0.330
local terms energy: -67.715399
where:
bonds (distance) C4'-P energy: -10.920
bonds (distance) P-C4' energy: -16.595
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -12.233
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -199.517008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.517008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.057833 (E_RNA)
where:
Base-Base interactions energy: -129.489
where: short stacking energy: -50.299
Base-Backbone interact. energy: -0.027
local terms energy: -73.857434
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -15.571
flat angles C4'-P-C4' energy: -15.273
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -18.294
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -180.320049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.320049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.938940 (E_RNA)
where:
Base-Base interactions energy: -120.544
where: short stacking energy: -47.568
Base-Backbone interact. energy: -1.151
local terms energy: -61.308923
where:
bonds (distance) C4'-P energy: -13.866
bonds (distance) P-C4' energy: -11.266
flat angles C4'-P-C4' energy: -16.294
flat angles P-C4'-P energy: -5.843
tors. eta vs tors. theta energy: -14.039
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -156.095098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.095098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.400197 (E_RNA)
where:
Base-Base interactions energy: -105.004
where: short stacking energy: -50.263
Base-Backbone interact. energy: -1.011
local terms energy: -55.385494
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -14.512
flat angles C4'-P-C4' energy: -14.557
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: -9.061
Dist. restrs. and SS energy: 5.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -117.577241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.609219 (E_RNA)
where:
Base-Base interactions energy: -82.269
where: short stacking energy: -17.226
Base-Backbone interact. energy: -1.345
local terms energy: -40.995335
where:
bonds (distance) C4'-P energy: -11.216
bonds (distance) P-C4' energy: -14.372
flat angles C4'-P-C4' energy: -12.562
flat angles P-C4'-P energy: -3.889
tors. eta vs tors. theta energy: 1.043
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -272.561263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.561263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.606703 (E_RNA)
where:
Base-Base interactions energy: -186.809
where: short stacking energy: -88.856
Base-Backbone interact. energy: -0.000
local terms energy: -85.797765
where:
bonds (distance) C4'-P energy: -10.688
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -24.346
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -235.859619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.006240 (E_RNA)
where:
Base-Base interactions energy: -150.214
where: short stacking energy: -64.748
Base-Backbone interact. energy: -0.259
local terms energy: -85.902537
where:
bonds (distance) C4'-P energy: -16.913
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -18.222
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -223.606714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.606714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.671697 (E_RNA)
where:
Base-Base interactions energy: -154.128
where: short stacking energy: -62.312
Base-Backbone interact. energy: -0.392
local terms energy: -69.152278
where:
bonds (distance) C4'-P energy: -16.469
bonds (distance) P-C4' energy: -14.125
flat angles C4'-P-C4' energy: -15.968
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -15.284
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -206.403909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.403909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.556374 (E_RNA)
where:
Base-Base interactions energy: -133.490
where: short stacking energy: -48.968
Base-Backbone interact. energy: -0.322
local terms energy: -72.743856
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -13.143
flat angles C4'-P-C4' energy: -15.808
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -17.248
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: 468
Temperature: 1.157143
Total energy: -184.939170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.939170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.958015 (E_RNA)
where:
Base-Base interactions energy: -125.109
where: short stacking energy: -51.654
Base-Backbone interact. energy: -0.098
local terms energy: -66.751000
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -9.739
flat angles P-C4'-P energy: -7.890
tors. eta vs tors. theta energy: -16.117
Dist. restrs. and SS energy: 7.019 (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: 468
Temperature: 1.221429
Total energy: -168.910034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.910034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.970008 (E_RNA)
where:
Base-Base interactions energy: -125.233
where: short stacking energy: -41.406
Base-Backbone interact. energy: -0.615
local terms energy: -43.773660
where:
bonds (distance) C4'-P energy: -10.265
bonds (distance) P-C4' energy: -10.545
flat angles C4'-P-C4' energy: -11.801
flat angles P-C4'-P energy: -1.616
tors. eta vs tors. theta energy: -9.548
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -143.580779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.580779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.534037 (E_RNA)
where:
Base-Base interactions energy: -89.012
where: short stacking energy: -36.583
Base-Backbone interact. energy: -1.339
local terms energy: -60.570662
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -17.746
flat angles C4'-P-C4' energy: -11.214
flat angles P-C4'-P energy: -9.858
tors. eta vs tors. theta energy: -7.070
Dist. restrs. and SS energy: 4.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -104.037842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.037842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.383126 (E_RNA)
where:
Base-Base interactions energy: -70.347
where: short stacking energy: -25.725
Base-Backbone interact. energy: -0.342
local terms energy: -42.694153
where:
bonds (distance) C4'-P energy: -10.330
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -7.633
flat angles P-C4'-P energy: -4.824
tors. eta vs tors. theta energy: -4.342
Dist. restrs. and SS energy: 9.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -272.279286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.279286 (E_RNA)
where:
Base-Base interactions energy: -183.828
where: short stacking energy: -88.398
Base-Backbone interact. energy: -0.001
local terms energy: -88.450242
where:
bonds (distance) C4'-P energy: -12.319
bonds (distance) P-C4' energy: -16.755
flat angles C4'-P-C4' energy: -18.820
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -27.483
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -233.552752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.837048 (E_RNA)
where:
Base-Base interactions energy: -155.337
where: short stacking energy: -66.398
Base-Backbone interact. energy: -0.491
local terms energy: -78.008446
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -14.311
flat angles C4'-P-C4' energy: -19.307
flat angles P-C4'-P energy: -11.172
tors. eta vs tors. theta energy: -16.883
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -224.982405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.982405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.098229 (E_RNA)
where:
Base-Base interactions energy: -150.397
where: short stacking energy: -63.257
Base-Backbone interact. energy: -0.087
local terms energy: -75.287310
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -11.062
flat angles C4'-P-C4' energy: -18.048
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -19.851
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -209.887436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.887436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.412875 (E_RNA)
where:
Base-Base interactions energy: -137.676
where: short stacking energy: -58.083
Base-Backbone interact. energy: -0.253
local terms energy: -72.483991
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -17.181
flat angles C4'-P-C4' energy: -14.737
flat angles P-C4'-P energy: -10.424
tors. eta vs tors. theta energy: -14.383
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -189.118472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.176791 (E_RNA)
where:
Base-Base interactions energy: -118.195
where: short stacking energy: -52.348
Base-Backbone interact. energy: -0.064
local terms energy: -73.918177
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -12.220
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -17.049
Dist. restrs. and SS energy: 3.058 (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: 8
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -181.216641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.216641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.414167 (E_RNA)
where:
Base-Base interactions energy: -122.922
where: short stacking energy: -51.280
Base-Backbone interact. energy: -0.132
local terms energy: -60.920595
where:
bonds (distance) C4'-P energy: -10.935
bonds (distance) P-C4' energy: -13.576
flat angles C4'-P-C4' energy: -13.201
flat angles P-C4'-P energy: -11.672
tors. eta vs tors. theta energy: -11.536
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -145.832124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.832124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.410872 (E_RNA)
where:
Base-Base interactions energy: -95.667
where: short stacking energy: -28.284
Base-Backbone interact. energy: -0.859
local terms energy: -51.885201
where:
bonds (distance) C4'-P energy: -9.747
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -16.552
flat angles P-C4'-P energy: -8.989
tors. eta vs tors. theta energy: -1.920
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -109.561866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.556771 (E_RNA)
where:
Base-Base interactions energy: -67.480
where: short stacking energy: -16.273
Base-Backbone interact. energy: -0.771
local terms energy: -49.305154
where:
bonds (distance) C4'-P energy: -13.937
bonds (distance) P-C4' energy: -18.985
flat angles C4'-P-C4' energy: -11.699
flat angles P-C4'-P energy: -3.763
tors. eta vs tors. theta energy: -0.921
Dist. restrs. and SS energy: 7.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -232.463241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.463241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.511543 (E_RNA)
where:
Base-Base interactions energy: -154.914
where: short stacking energy: -63.570
Base-Backbone interact. energy: -0.348
local terms energy: -77.248687
where:
bonds (distance) C4'-P energy: -15.032
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -16.263
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -17.700
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: 470
Temperature: 0.964286
Total energy: -271.163958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.163958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.470620 (E_RNA)
where:
Base-Base interactions energy: -177.419
where: short stacking energy: -89.105
Base-Backbone interact. energy: -0.003
local terms energy: -94.048646
where:
bonds (distance) C4'-P energy: -16.340
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -17.944
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -27.237
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -230.935445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.935445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.437858 (E_RNA)
where:
Base-Base interactions energy: -153.599
where: short stacking energy: -64.799
Base-Backbone interact. energy: -0.106
local terms energy: -77.930044
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -8.865
flat angles C4'-P-C4' energy: -17.578
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -20.698
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -206.062145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.062145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.345749 (E_RNA)
where:
Base-Base interactions energy: -139.202
where: short stacking energy: -61.891
Base-Backbone interact. energy: -0.165
local terms energy: -66.978238
where:
bonds (distance) C4'-P energy: -18.181
bonds (distance) P-C4' energy: -13.952
flat angles C4'-P-C4' energy: -10.102
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -12.679
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -187.419404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.419404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.281894 (E_RNA)
where:
Base-Base interactions energy: -132.568
where: short stacking energy: -55.336
Base-Backbone interact. energy: -0.445
local terms energy: -56.422472
where:
bonds (distance) C4'-P energy: -11.599
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -12.617
flat angles P-C4'-P energy: -7.547
tors. eta vs tors. theta energy: -11.141
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -166.230651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.230651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.852818 (E_RNA)
where:
Base-Base interactions energy: -108.435
where: short stacking energy: -47.166
Base-Backbone interact. energy: 0.089
local terms energy: -63.506719
where:
bonds (distance) C4'-P energy: -9.400
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -13.204
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -14.207
Dist. restrs. and SS energy: 5.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -137.090618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.090618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.649924 (E_RNA)
where:
Base-Base interactions energy: -85.829
where: short stacking energy: -42.687
Base-Backbone interact. energy: -0.669
local terms energy: -57.508235
where:
bonds (distance) C4'-P energy: -16.301
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -8.184
flat angles P-C4'-P energy: -9.178
tors. eta vs tors. theta energy: -11.084
Dist. restrs. and SS energy: 6.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -94.616411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.616411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.848365 (E_RNA)
where:
Base-Base interactions energy: -66.390
where: short stacking energy: -16.734
Base-Backbone interact. energy: -0.424
local terms energy: -33.034375
where:
bonds (distance) C4'-P energy: -9.012
bonds (distance) P-C4' energy: -10.988
flat angles C4'-P-C4' energy: -5.051
flat angles P-C4'-P energy: -3.620
tors. eta vs tors. theta energy: -4.363
Dist. restrs. and SS energy: 5.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -233.852951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.852951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.901839 (E_RNA)
where:
Base-Base interactions energy: -152.471
where: short stacking energy: -68.053
Base-Backbone interact. energy: -0.443
local terms energy: -80.987154
where:
bonds (distance) C4'-P energy: -15.265
bonds (distance) P-C4' energy: -19.054
flat angles C4'-P-C4' energy: -16.236
flat angles P-C4'-P energy: -14.399
tors. eta vs tors. theta energy: -16.033
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: 471
Temperature: 0.964286
Total energy: -265.414707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.414707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.631221 (E_RNA)
where:
Base-Base interactions energy: -180.961
where: short stacking energy: -82.559
Base-Backbone interact. energy: -0.001
local terms energy: -84.669535
where:
bonds (distance) C4'-P energy: -10.714
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -14.140
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -24.939
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -236.357107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.357107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.783021 (E_RNA)
where:
Base-Base interactions energy: -151.992
where: short stacking energy: -78.041
Base-Backbone interact. energy: -0.393
local terms energy: -84.472582
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -14.809
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -22.700
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -188.796212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.796212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.540400 (E_RNA)
where:
Base-Base interactions energy: -131.074
where: short stacking energy: -48.223
Base-Backbone interact. energy: -0.628
local terms energy: -60.786075
where:
bonds (distance) C4'-P energy: -11.326
bonds (distance) P-C4' energy: -14.363
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: -10.984
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -209.262382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.262382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.527355 (E_RNA)
where:
Base-Base interactions energy: -136.692
where: short stacking energy: -58.059
Base-Backbone interact. energy: -0.034
local terms energy: -72.800880
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -18.992
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -8.472
tors. eta vs tors. theta energy: -11.738
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -166.401306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.401306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.090267 (E_RNA)
where:
Base-Base interactions energy: -113.875
where: short stacking energy: -38.849
Base-Backbone interact. energy: -0.522
local terms energy: -57.281829
where:
bonds (distance) C4'-P energy: -11.028
bonds (distance) P-C4' energy: -13.476
flat angles C4'-P-C4' energy: -11.997
flat angles P-C4'-P energy: -7.817
tors. eta vs tors. theta energy: -12.963
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -133.974347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.974347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.261527 (E_RNA)
where:
Base-Base interactions energy: -98.636
where: short stacking energy: -34.776
Base-Backbone interact. energy: -1.160
local terms energy: -41.789978
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -3.529
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -5.813
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -102.619735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.619735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.728775 (E_RNA)
where:
Base-Base interactions energy: -72.293
where: short stacking energy: -25.204
Base-Backbone interact. energy: -0.156
local terms energy: -39.279894
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -7.119
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -3.590
tors. eta vs tors. theta energy: -1.787
Dist. restrs. and SS energy: 9.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -264.548173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.548173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.823132 (E_RNA)
where:
Base-Base interactions energy: -180.366
where: short stacking energy: -87.665
Base-Backbone interact. energy: -0.000
local terms energy: -84.456703
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -16.157
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -25.334
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: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -217.872424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.872424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.893269 (E_RNA)
where:
Base-Base interactions energy: -149.470
where: short stacking energy: -62.902
Base-Backbone interact. energy: -0.440
local terms energy: -68.034721
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: -13.733
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: -12.191
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -235.790123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.790123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.982265 (E_RNA)
where:
Base-Base interactions energy: -157.164
where: short stacking energy: -70.359
Base-Backbone interact. energy: -0.391
local terms energy: -78.612069
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -18.770
flat angles P-C4'-P energy: -8.522
tors. eta vs tors. theta energy: -18.139
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -194.455137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.455137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.568777 (E_RNA)
where:
Base-Base interactions energy: -129.245
where: short stacking energy: -43.635
Base-Backbone interact. energy: -0.341
local terms energy: -65.462170
where:
bonds (distance) C4'-P energy: -8.883
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -11.771
tors. eta vs tors. theta energy: -9.340
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -194.748418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.748418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.792466 (E_RNA)
where:
Base-Base interactions energy: -133.520
where: short stacking energy: -53.499
Base-Backbone interact. energy: -0.148
local terms energy: -68.189608
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -16.041
flat angles C4'-P-C4' energy: -11.488
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -15.458
Dist. restrs. and SS energy: 6.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -184.031087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.031087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.157851 (E_RNA)
where:
Base-Base interactions energy: -121.589
where: short stacking energy: -42.946
Base-Backbone interact. energy: -0.281
local terms energy: -63.287880
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -10.363
flat angles C4'-P-C4' energy: -14.433
flat angles P-C4'-P energy: -9.657
tors. eta vs tors. theta energy: -13.123
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -116.307096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.307096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.702921 (E_RNA)
where:
Base-Base interactions energy: -77.768
where: short stacking energy: -34.366
Base-Backbone interact. energy: 2.493
local terms energy: -51.427746
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -13.051
flat angles C4'-P-C4' energy: -11.441
flat angles P-C4'-P energy: -4.858
tors. eta vs tors. theta energy: -5.628
Dist. restrs. and SS energy: 10.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -106.473182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.473182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.349362 (E_RNA)
where:
Base-Base interactions energy: -58.003
where: short stacking energy: -20.700
Base-Backbone interact. energy: -1.205
local terms energy: -55.141093
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -14.119
flat angles P-C4'-P energy: -8.572
tors. eta vs tors. theta energy: 0.197
Dist. restrs. and SS energy: 7.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -268.266157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.266157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.451817 (E_RNA)
where:
Base-Base interactions energy: -177.519
where: short stacking energy: -84.816
Base-Backbone interact. energy: -0.001
local terms energy: -90.931936
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -16.282
flat angles C4'-P-C4' energy: -16.380
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -24.552
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: 2
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -243.759540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.759540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.072060 (E_RNA)
where:
Base-Base interactions energy: -159.390
where: short stacking energy: -71.889
Base-Backbone interact. energy: -0.221
local terms energy: -85.483861
where:
bonds (distance) C4'-P energy: -13.825
bonds (distance) P-C4' energy: -18.933
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -12.299
tors. eta vs tors. theta energy: -22.987
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -213.088712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.088712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.470044 (E_RNA)
where:
Base-Base interactions energy: -141.648
where: short stacking energy: -57.622
Base-Backbone interact. energy: -0.244
local terms energy: -72.027860
where:
bonds (distance) C4'-P energy: -16.468
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -11.574
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -13.332
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -207.646598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.646598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.674675 (E_RNA)
where:
Base-Base interactions energy: -134.739
where: short stacking energy: -51.452
Base-Backbone interact. energy: -0.976
local terms energy: -71.959844
where:
bonds (distance) C4'-P energy: -13.937
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -14.235
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -10.157
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: 473
Temperature: 1.157143
Total energy: -175.273571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.480476 (E_RNA)
where:
Base-Base interactions energy: -114.579
where: short stacking energy: -51.811
Base-Backbone interact. energy: -0.210
local terms energy: -65.593035
where:
bonds (distance) C4'-P energy: -14.539
bonds (distance) P-C4' energy: -12.616
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -14.023
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -193.470833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.470833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.460952 (E_RNA)
where:
Base-Base interactions energy: -126.519
where: short stacking energy: -56.072
Base-Backbone interact. energy: -0.533
local terms energy: -67.409002
where:
bonds (distance) C4'-P energy: -10.650
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -20.744
flat angles P-C4'-P energy: -7.119
tors. eta vs tors. theta energy: -12.575
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -102.098899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.098899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.474607 (E_RNA)
where:
Base-Base interactions energy: -59.041
where: short stacking energy: -23.539
Base-Backbone interact. energy: -1.197
local terms energy: -55.237246
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -11.546
flat angles P-C4'-P energy: -8.194
tors. eta vs tors. theta energy: -3.306
Dist. restrs. and SS energy: 13.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -75.241746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.241746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.228557 (E_RNA)
where:
Base-Base interactions energy: -47.446
where: short stacking energy: -10.197
Base-Backbone interact. energy: -2.001
local terms energy: -36.781285
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -8.638
flat angles P-C4'-P energy: -0.932
tors. eta vs tors. theta energy: 3.616
Dist. restrs. and SS energy: 10.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -273.807461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.807461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.912774 (E_RNA)
where:
Base-Base interactions energy: -177.923
where: short stacking energy: -81.643
Base-Backbone interact. energy: -0.001
local terms energy: -95.988558
where:
bonds (distance) C4'-P energy: -17.722
bonds (distance) P-C4' energy: -21.116
flat angles C4'-P-C4' energy: -20.126
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -25.322
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -245.170803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.170803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.488121 (E_RNA)
where:
Base-Base interactions energy: -158.323
where: short stacking energy: -74.986
Base-Backbone interact. energy: -0.203
local terms energy: -89.803508
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -20.662
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.842 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -206.327497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.327497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.504533 (E_RNA)
where:
Base-Base interactions energy: -133.870
where: short stacking energy: -53.095
Base-Backbone interact. energy: -0.540
local terms energy: -72.093868
where:
bonds (distance) C4'-P energy: -16.233
bonds (distance) P-C4' energy: -14.874
flat angles C4'-P-C4' energy: -14.755
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -11.065
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -219.686279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.686279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.063998 (E_RNA)
where:
Base-Base interactions energy: -145.538
where: short stacking energy: -60.601
Base-Backbone interact. energy: -0.492
local terms energy: -74.034503
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -9.958
flat angles C4'-P-C4' energy: -16.737
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -17.273
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -194.729712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.729712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.218757 (E_RNA)
where:
Base-Base interactions energy: -122.785
where: short stacking energy: -54.737
Base-Backbone interact. energy: -0.690
local terms energy: -71.743665
where:
bonds (distance) C4'-P energy: -16.544
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -13.271
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -14.196
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: 6, replica: 6
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -174.891235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.891235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.038636 (E_RNA)
where:
Base-Base interactions energy: -112.886
where: short stacking energy: -40.940
Base-Backbone interact. energy: -0.033
local terms energy: -68.532222
where:
bonds (distance) C4'-P energy: -15.493
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -9.227
flat angles P-C4'-P energy: -13.209
tors. eta vs tors. theta energy: -12.989
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.412 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -118.247127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.247127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.272517 (E_RNA)
where:
Base-Base interactions energy: -71.991
where: short stacking energy: -35.998
Base-Backbone interact. energy: -0.502
local terms energy: -53.846744
where:
bonds (distance) C4'-P energy: -9.206
bonds (distance) P-C4' energy: -19.646
flat angles C4'-P-C4' energy: -13.890
flat angles P-C4'-P energy: -0.879
tors. eta vs tors. theta energy: -10.225
Dist. restrs. and SS energy: 7.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -83.291361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.291361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.420758 (E_RNA)
where:
Base-Base interactions energy: -52.545
where: short stacking energy: -10.414
Base-Backbone interact. energy: -0.725
local terms energy: -39.150418
where:
bonds (distance) C4'-P energy: -14.000
bonds (distance) P-C4' energy: -13.795
flat angles C4'-P-C4' energy: -6.643
flat angles P-C4'-P energy: -9.396
tors. eta vs tors. theta energy: 4.684
Dist. restrs. and SS energy: 9.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -267.903925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.903925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.305808 (E_RNA)
where:
Base-Base interactions energy: -175.680
where: short stacking energy: -83.442
Base-Backbone interact. energy: -0.020
local terms energy: -92.605573
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -17.009
flat angles P-C4'-P energy: -11.023
tors. eta vs tors. theta energy: -27.124
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: 2, replica: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -238.494221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.494221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.917038 (E_RNA)
where:
Base-Base interactions energy: -159.359
where: short stacking energy: -72.247
Base-Backbone interact. energy: -0.245
local terms energy: -82.597587
where:
bonds (distance) C4'-P energy: -13.974
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -18.056
flat angles P-C4'-P energy: -9.837
tors. eta vs tors. theta energy: -22.471
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.284 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -205.275543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.275543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.404740 (E_RNA)
where:
Base-Base interactions energy: -138.624
where: short stacking energy: -53.996
Base-Backbone interact. energy: -0.683
local terms energy: -66.097915
where:
bonds (distance) C4'-P energy: -12.357
bonds (distance) P-C4' energy: -17.713
flat angles C4'-P-C4' energy: -13.032
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -11.840
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: 4
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -226.130250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.130250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.223265 (E_RNA)
where:
Base-Base interactions energy: -150.496
where: short stacking energy: -61.887
Base-Backbone interact. energy: -0.521
local terms energy: -75.206209
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -13.781
flat angles C4'-P-C4' energy: -14.742
flat angles P-C4'-P energy: -14.509
tors. eta vs tors. theta energy: -17.830
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -192.784430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.784430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.073569 (E_RNA)
where:
Base-Base interactions energy: -127.988
where: short stacking energy: -49.801
Base-Backbone interact. energy: -0.466
local terms energy: -65.619411
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -13.162
flat angles P-C4'-P energy: -9.259
tors. eta vs tors. theta energy: -14.512
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -155.059437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.059437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.290983 (E_RNA)
where:
Base-Base interactions energy: -98.460
where: short stacking energy: -34.726
Base-Backbone interact. energy: 0.681
local terms energy: -61.135506
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -12.360
flat angles P-C4'-P energy: -8.610
tors. eta vs tors. theta energy: -5.630
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -114.832798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.832798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.507377 (E_RNA)
where:
Base-Base interactions energy: -72.978
where: short stacking energy: -27.769
Base-Backbone interact. energy: -0.110
local terms energy: -50.253624
where:
bonds (distance) C4'-P energy: -12.745
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -9.111
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -1.582
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -79.347673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.347673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.893982 (E_RNA)
where:
Base-Base interactions energy: -53.907
where: short stacking energy: -26.046
Base-Backbone interact. energy: -0.283
local terms energy: -38.704070
where:
bonds (distance) C4'-P energy: -15.403
bonds (distance) P-C4' energy: -15.824
flat angles C4'-P-C4' energy: -7.314
flat angles P-C4'-P energy: -2.871
tors. eta vs tors. theta energy: 2.707
Dist. restrs. and SS energy: 13.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -269.931030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.931030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.967609 (E_RNA)
where:
Base-Base interactions energy: -181.459
where: short stacking energy: -86.253
Base-Backbone interact. energy: -0.001
local terms energy: -88.507447
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -18.348
flat angles P-C4'-P energy: -7.912
tors. eta vs tors. theta energy: -27.780
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: 476
Temperature: 0.964286
Total energy: -217.768719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.768719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.282324 (E_RNA)
where:
Base-Base interactions energy: -143.156
where: short stacking energy: -59.916
Base-Backbone interact. energy: -0.107
local terms energy: -75.018630
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -10.440
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -20.713
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -219.644100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.644100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.097383 (E_RNA)
where:
Base-Base interactions energy: -151.202
where: short stacking energy: -60.601
Base-Backbone interact. energy: -0.601
local terms energy: -68.293774
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -10.073
flat angles P-C4'-P energy: -11.745
tors. eta vs tors. theta energy: -13.223
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -210.662301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.662301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.880970 (E_RNA)
where:
Base-Base interactions energy: -136.660
where: short stacking energy: -53.879
Base-Backbone interact. energy: -1.071
local terms energy: -73.149905
where:
bonds (distance) C4'-P energy: -15.045
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -12.886
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: 5
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -199.519329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.519329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.091347 (E_RNA)
where:
Base-Base interactions energy: -124.588
where: short stacking energy: -49.387
Base-Backbone interact. energy: -0.528
local terms energy: -74.976051
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -15.734
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -17.172
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -202.078607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.078607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.471298 (E_RNA)
where:
Base-Base interactions energy: -134.249
where: short stacking energy: -53.227
Base-Backbone interact. energy: -0.002
local terms energy: -72.701425
where:
bonds (distance) C4'-P energy: -13.381
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -13.273
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -18.061
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -131.360213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.360213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.690120 (E_RNA)
where:
Base-Base interactions energy: -84.883
where: short stacking energy: -33.637
Base-Backbone interact. energy: -0.820
local terms energy: -49.096295
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -15.623
flat angles P-C4'-P energy: -5.029
tors. eta vs tors. theta energy: -5.691
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -103.489582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.489582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.356137 (E_RNA)
where:
Base-Base interactions energy: -71.022
where: short stacking energy: -30.947
Base-Backbone interact. energy: -0.437
local terms energy: -40.897180
where:
bonds (distance) C4'-P energy: -12.352
bonds (distance) P-C4' energy: -11.469
flat angles C4'-P-C4' energy: -7.907
flat angles P-C4'-P energy: -4.026
tors. eta vs tors. theta energy: -5.143
Dist. restrs. and SS energy: 8.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -276.004949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.004949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.263462 (E_RNA)
where:
Base-Base interactions energy: -178.929
where: short stacking energy: -85.538
Base-Backbone interact. energy: -0.003
local terms energy: -97.331535
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -18.267
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -26.944
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: 4
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -225.202117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.202117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.333877 (E_RNA)
where:
Base-Base interactions energy: -141.010
where: short stacking energy: -57.714
Base-Backbone interact. energy: -0.057
local terms energy: -84.575564
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -17.168
flat angles C4'-P-C4' energy: -20.696
flat angles P-C4'-P energy: -11.018
tors. eta vs tors. theta energy: -15.595
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -220.080048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.080048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.568650 (E_RNA)
where:
Base-Base interactions energy: -141.186
where: short stacking energy: -61.742
Base-Backbone interact. energy: -0.373
local terms energy: -80.761928
where:
bonds (distance) C4'-P energy: -12.613
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -17.523
flat angles P-C4'-P energy: -12.120
tors. eta vs tors. theta energy: -19.783
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -223.192273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.192273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.382577 (E_RNA)
where:
Base-Base interactions energy: -146.997
where: short stacking energy: -59.769
Base-Backbone interact. energy: -0.221
local terms energy: -76.438773
where:
bonds (distance) C4'-P energy: -18.960
bonds (distance) P-C4' energy: -14.643
flat angles C4'-P-C4' energy: -13.545
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -15.705
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -203.008656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.008656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.202885 (E_RNA)
where:
Base-Base interactions energy: -137.213
where: short stacking energy: -59.052
Base-Backbone interact. energy: 0.412
local terms energy: -66.402074
where:
bonds (distance) C4'-P energy: -12.694
bonds (distance) P-C4' energy: -15.028
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -8.867
tors. eta vs tors. theta energy: -13.580
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -160.038974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.038974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.270948 (E_RNA)
where:
Base-Base interactions energy: -111.171
where: short stacking energy: -55.328
Base-Backbone interact. energy: -0.105
local terms energy: -59.991211
where:
bonds (distance) C4'-P energy: -8.662
bonds (distance) P-C4' energy: -13.568
flat angles C4'-P-C4' energy: -12.681
flat angles P-C4'-P energy: -11.306
tors. eta vs tors. theta energy: -13.775
Dist. restrs. and SS energy: 10.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -132.997463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.941871 (E_RNA)
where:
Base-Base interactions energy: -80.573
where: short stacking energy: -25.520
Base-Backbone interact. energy: -0.761
local terms energy: -58.140505
where:
bonds (distance) C4'-P energy: -11.315
bonds (distance) P-C4' energy: -16.529
flat angles C4'-P-C4' energy: -14.820
flat angles P-C4'-P energy: -8.569
tors. eta vs tors. theta energy: -6.907
Dist. restrs. and SS energy: 5.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -91.967340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.967340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.568938 (E_RNA)
where:
Base-Base interactions energy: -55.295
where: short stacking energy: -23.233
Base-Backbone interact. energy: -0.367
local terms energy: -50.906734
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -13.364
flat angles C4'-P-C4' energy: -15.056
flat angles P-C4'-P energy: -6.438
tors. eta vs tors. theta energy: -1.756
Dist. restrs. and SS energy: 14.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -279.539091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.539091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.581969 (E_RNA)
where:
Base-Base interactions energy: -183.984
where: short stacking energy: -89.103
Base-Backbone interact. energy: -0.000
local terms energy: -95.598153
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -25.746
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: 478
Temperature: 0.964286
Total energy: -219.986057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.986057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.066852 (E_RNA)
where:
Base-Base interactions energy: -156.717
where: short stacking energy: -67.290
Base-Backbone interact. energy: 0.154
local terms energy: -65.835767
where:
bonds (distance) C4'-P energy: -13.152
bonds (distance) P-C4' energy: -11.060
flat angles C4'-P-C4' energy: -15.154
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -15.922
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -211.324879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.324879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.615599 (E_RNA)
where:
Base-Base interactions energy: -139.074
where: short stacking energy: -64.941
Base-Backbone interact. energy: 1.919
local terms energy: -75.614888
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -15.311
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -6.884
tors. eta vs tors. theta energy: -15.999
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -208.485492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.485492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.007422 (E_RNA)
where:
Base-Base interactions energy: -139.373
where: short stacking energy: -51.816
Base-Backbone interact. energy: -0.229
local terms energy: -70.237782
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -14.469
flat angles C4'-P-C4' energy: -14.313
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -14.666
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -150.425711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.425711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.632757 (E_RNA)
where:
Base-Base interactions energy: -92.682
where: short stacking energy: -42.311
Base-Backbone interact. energy: -0.220
local terms energy: -66.803763
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -19.470
flat angles C4'-P-C4' energy: -12.136
flat angles P-C4'-P energy: -9.152
tors. eta vs tors. theta energy: -10.283
Dist. restrs. and SS energy: 8.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -186.820626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.820626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.867995 (E_RNA)
where:
Base-Base interactions energy: -128.588
where: short stacking energy: -51.740
Base-Backbone interact. energy: -0.650
local terms energy: -58.630016
where:
bonds (distance) C4'-P energy: -10.143
bonds (distance) P-C4' energy: -10.282
flat angles C4'-P-C4' energy: -13.442
flat angles P-C4'-P energy: -11.976
tors. eta vs tors. theta energy: -12.787
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -115.043995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.043995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.171988 (E_RNA)
where:
Base-Base interactions energy: -71.033
where: short stacking energy: -15.686
Base-Backbone interact. energy: -0.926
local terms energy: -48.212465
where:
bonds (distance) C4'-P energy: -12.147
bonds (distance) P-C4' energy: -12.836
flat angles C4'-P-C4' energy: -7.990
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -4.413
Dist. restrs. and SS energy: 5.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -111.820840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.187230 (E_RNA)
where:
Base-Base interactions energy: -65.805
where: short stacking energy: -18.764
Base-Backbone interact. energy: -0.512
local terms energy: -57.482029
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -14.642
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -3.097
Dist. restrs. and SS energy: 8.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.612 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -270.932950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.932950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.107981 (E_RNA)
where:
Base-Base interactions energy: -181.218
where: short stacking energy: -85.761
Base-Backbone interact. energy: -0.000
local terms energy: -89.889422
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -18.681
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -25.325
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: 8
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -225.786004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.786004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.809544 (E_RNA)
where:
Base-Base interactions energy: -147.258
where: short stacking energy: -62.091
Base-Backbone interact. energy: -0.481
local terms energy: -79.524454
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -14.042
flat angles P-C4'-P energy: -6.807
tors. eta vs tors. theta energy: -18.361
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -221.547975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.547975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.688429 (E_RNA)
where:
Base-Base interactions energy: -144.784
where: short stacking energy: -62.317
Base-Backbone interact. energy: -0.295
local terms energy: -77.238270
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -16.976
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -219.226488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.645848 (E_RNA)
where:
Base-Base interactions energy: -143.597
where: short stacking energy: -57.688
Base-Backbone interact. energy: -0.238
local terms energy: -75.815133
where:
bonds (distance) C4'-P energy: -12.273
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -10.657
tors. eta vs tors. theta energy: -19.753
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -155.482478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.809645 (E_RNA)
where:
Base-Base interactions energy: -96.380
where: short stacking energy: -45.004
Base-Backbone interact. energy: -0.505
local terms energy: -63.484007
where:
bonds (distance) C4'-P energy: -11.263
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -9.402
tors. eta vs tors. theta energy: -11.928
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -172.380021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.380021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.751771 (E_RNA)
where:
Base-Base interactions energy: -115.588
where: short stacking energy: -51.356
Base-Backbone interact. energy: -0.609
local terms energy: -57.554190
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -18.270
flat angles P-C4'-P energy: -2.455
tors. eta vs tors. theta energy: -7.899
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -118.903323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.903323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.126903 (E_RNA)
where:
Base-Base interactions energy: -81.743
where: short stacking energy: -25.048
Base-Backbone interact. energy: 2.174
local terms energy: -46.557634
where:
bonds (distance) C4'-P energy: -5.871
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -11.995
tors. eta vs tors. theta energy: -1.855
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -154.423360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.423360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.612248 (E_RNA)
where:
Base-Base interactions energy: -102.838
where: short stacking energy: -34.119
Base-Backbone interact. energy: 0.349
local terms energy: -60.803690
where:
bonds (distance) C4'-P energy: -17.207
bonds (distance) P-C4' energy: -13.290
flat angles C4'-P-C4' energy: -12.068
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -11.057
Dist. restrs. and SS energy: 7.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -265.093360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.093360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.384588 (E_RNA)
where:
Base-Base interactions energy: -174.711
where: short stacking energy: -83.039
Base-Backbone interact. energy: -0.000
local terms energy: -90.673440
where:
bonds (distance) C4'-P energy: -17.888
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -20.841
flat angles P-C4'-P energy: -5.593
tors. eta vs tors. theta energy: -26.163
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -228.760839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.760839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.026457 (E_RNA)
where:
Base-Base interactions energy: -150.268
where: short stacking energy: -64.804
Base-Backbone interact. energy: -0.373
local terms energy: -80.388809
where:
bonds (distance) C4'-P energy: -11.361
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -20.077
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -18.954
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -230.580627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.580627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.844252 (E_RNA)
where:
Base-Base interactions energy: -152.399
where: short stacking energy: -67.980
Base-Backbone interact. energy: -0.150
local terms energy: -78.980392
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -209.248066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.248066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.421978 (E_RNA)
where:
Base-Base interactions energy: -142.419
where: short stacking energy: -59.734
Base-Backbone interact. energy: -0.245
local terms energy: -69.996734
where:
bonds (distance) C4'-P energy: -14.350
bonds (distance) P-C4' energy: -15.130
flat angles C4'-P-C4' energy: -17.891
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -12.106
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -192.755138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.755138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.900920 (E_RNA)
where:
Base-Base interactions energy: -127.156
where: short stacking energy: -51.216
Base-Backbone interact. energy: -0.462
local terms energy: -65.282992
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -15.578
flat angles P-C4'-P energy: -6.150
tors. eta vs tors. theta energy: -8.918
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -137.356033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.356033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.751441 (E_RNA)
where:
Base-Base interactions energy: -88.215
where: short stacking energy: -35.827
Base-Backbone interact. energy: -0.275
local terms energy: -64.264443
where:
bonds (distance) C4'-P energy: -16.202
bonds (distance) P-C4' energy: -18.790
flat angles C4'-P-C4' energy: -14.363
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -5.161
Dist. restrs. and SS energy: 13.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -148.696445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.696445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.815141 (E_RNA)
where:
Base-Base interactions energy: -105.585
where: short stacking energy: -43.303
Base-Backbone interact. energy: -0.215
local terms energy: -56.577770
where:
bonds (distance) C4'-P energy: -7.549
bonds (distance) P-C4' energy: -13.182
flat angles C4'-P-C4' energy: -14.241
flat angles P-C4'-P energy: -9.800
tors. eta vs tors. theta energy: -11.806
Dist. restrs. and SS energy: 9.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.563 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -103.453721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.453721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.834285 (E_RNA)
where:
Base-Base interactions energy: -59.761
where: short stacking energy: -16.718
Base-Backbone interact. energy: -0.408
local terms energy: -50.664919
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -10.853
flat angles P-C4'-P energy: -4.129
tors. eta vs tors. theta energy: -2.371
Dist. restrs. and SS energy: 7.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -272.791817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.791817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.591979 (E_RNA)
where:
Base-Base interactions energy: -179.466
where: short stacking energy: -82.294
Base-Backbone interact. energy: -0.001
local terms energy: -94.282792
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -19.757
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -25.259
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -232.172145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.172145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.082511 (E_RNA)
where:
Base-Base interactions energy: -158.237
where: short stacking energy: -66.797
Base-Backbone interact. energy: -0.607
local terms energy: -76.717639
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -13.475
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -12.616
tors. eta vs tors. theta energy: -20.635
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -219.022825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.022825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.448440 (E_RNA)
where:
Base-Base interactions energy: -145.291
where: short stacking energy: -58.615
Base-Backbone interact. energy: -0.276
local terms energy: -73.890706
where:
bonds (distance) C4'-P energy: -13.404
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -17.809
flat angles P-C4'-P energy: -7.384
tors. eta vs tors. theta energy: -17.814
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -197.769579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.769579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.825614 (E_RNA)
where:
Base-Base interactions energy: -124.952
where: short stacking energy: -57.567
Base-Backbone interact. energy: -0.449
local terms energy: -73.424742
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -19.765
flat angles P-C4'-P energy: -7.424
tors. eta vs tors. theta energy: -13.689
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -206.461110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.461110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.465101 (E_RNA)
where:
Base-Base interactions energy: -133.166
where: short stacking energy: -55.410
Base-Backbone interact. energy: -0.254
local terms energy: -74.455907
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -19.175
flat angles C4'-P-C4' energy: -11.333
flat angles P-C4'-P energy: -8.905
tors. eta vs tors. theta energy: -15.408
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -135.200401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.200401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.027641 (E_RNA)
where:
Base-Base interactions energy: -84.155
where: short stacking energy: -42.196
Base-Backbone interact. energy: 1.898
local terms energy: -63.770770
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -15.592
flat angles C4'-P-C4' energy: -14.584
flat angles P-C4'-P energy: -4.645
tors. eta vs tors. theta energy: -9.108
Dist. restrs. and SS energy: 10.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -127.951797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.951797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.051268 (E_RNA)
where:
Base-Base interactions energy: -81.264
where: short stacking energy: -31.626
Base-Backbone interact. energy: -0.180
local terms energy: -61.804335
where:
bonds (distance) C4'-P energy: -11.862
bonds (distance) P-C4' energy: -13.660
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -7.211
Dist. restrs. and SS energy: 13.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -72.009008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.009008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.737042 (E_RNA)
where:
Base-Base interactions energy: -45.903
where: short stacking energy: -7.761
Base-Backbone interact. energy: 0.396
local terms energy: -34.229941
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -16.186
flat angles C4'-P-C4' energy: -7.375
flat angles P-C4'-P energy: -7.783
tors. eta vs tors. theta energy: 5.548
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -260.190323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.190323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.949262 (E_RNA)
where:
Base-Base interactions energy: -168.192
where: short stacking energy: -84.025
Base-Backbone interact. energy: -0.000
local terms energy: -93.189933
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -15.760
flat angles C4'-P-C4' energy: -19.168
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -25.710
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -226.711920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.711920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.293196 (E_RNA)
where:
Base-Base interactions energy: -150.829
where: short stacking energy: -68.935
Base-Backbone interact. energy: 0.735
local terms energy: -79.880039
where:
bonds (distance) C4'-P energy: -12.589
bonds (distance) P-C4' energy: -20.187
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: -12.157
tors. eta vs tors. theta energy: -17.335
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -228.785167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.785167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.791417 (E_RNA)
where:
Base-Base interactions energy: -145.051
where: short stacking energy: -62.302
Base-Backbone interact. energy: -0.280
local terms energy: -84.547091
where:
bonds (distance) C4'-P energy: -17.449
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -17.900
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -18.994
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -194.090041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.090041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.480303 (E_RNA)
where:
Base-Base interactions energy: -132.076
where: short stacking energy: -50.997
Base-Backbone interact. energy: -0.444
local terms energy: -63.960902
where:
bonds (distance) C4'-P energy: -13.933
bonds (distance) P-C4' energy: -14.518
flat angles C4'-P-C4' energy: -11.711
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -12.438
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -163.741417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.741417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.858598 (E_RNA)
where:
Base-Base interactions energy: -111.120
where: short stacking energy: -41.309
Base-Backbone interact. energy: -1.764
local terms energy: -57.348932
where:
bonds (distance) C4'-P energy: -10.361
bonds (distance) P-C4' energy: -17.421
flat angles C4'-P-C4' energy: -12.685
flat angles P-C4'-P energy: -4.342
tors. eta vs tors. theta energy: -12.540
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -188.876713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.876713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.336382 (E_RNA)
where:
Base-Base interactions energy: -127.837
where: short stacking energy: -49.809
Base-Backbone interact. energy: -0.416
local terms energy: -61.083431
where:
bonds (distance) C4'-P energy: -10.112
bonds (distance) P-C4' energy: -13.939
flat angles C4'-P-C4' energy: -14.190
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -13.788
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: 482
Temperature: 1.285714
Total energy: -117.308937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.308937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.123693 (E_RNA)
where:
Base-Base interactions energy: -79.207
where: short stacking energy: -37.146
Base-Backbone interact. energy: -0.348
local terms energy: -54.753812
where:
bonds (distance) C4'-P energy: -14.460
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -9.904
flat angles P-C4'-P energy: -9.886
tors. eta vs tors. theta energy: -6.029
Dist. restrs. and SS energy: 13.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -102.275234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.633936 (E_RNA)
where:
Base-Base interactions energy: -50.071
where: short stacking energy: -28.043
Base-Backbone interact. energy: -0.278
local terms energy: -63.285787
where:
bonds (distance) C4'-P energy: -17.531
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -8.457
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -6.441
Dist. restrs. and SS energy: 11.359 (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: 483
Temperature: 0.900000
Total energy: -265.970892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.970892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.409831 (E_RNA)
where:
Base-Base interactions energy: -174.359
where: short stacking energy: -83.148
Base-Backbone interact. energy: -0.000
local terms energy: -92.505477
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -18.126
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -26.673
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -226.411936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.411936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.676835 (E_RNA)
where:
Base-Base interactions energy: -147.574
where: short stacking energy: -60.669
Base-Backbone interact. energy: -0.185
local terms energy: -79.294060
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -16.829
flat angles P-C4'-P energy: -12.610
tors. eta vs tors. theta energy: -18.762
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -217.657827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.337589 (E_RNA)
where:
Base-Base interactions energy: -148.195
where: short stacking energy: -64.286
Base-Backbone interact. energy: 1.180
local terms energy: -72.962837
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -14.503
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -201.740424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.740424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.854006 (E_RNA)
where:
Base-Base interactions energy: -130.580
where: short stacking energy: -54.771
Base-Backbone interact. energy: -0.592
local terms energy: -72.682428
where:
bonds (distance) C4'-P energy: -18.905
bonds (distance) P-C4' energy: -15.868
flat angles C4'-P-C4' energy: -17.382
flat angles P-C4'-P energy: -9.806
tors. eta vs tors. theta energy: -10.722
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -148.936695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.936695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.910449 (E_RNA)
where:
Base-Base interactions energy: -88.484
where: short stacking energy: -25.681
Base-Backbone interact. energy: -1.298
local terms energy: -65.778414
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -13.822
flat angles P-C4'-P energy: -8.827
tors. eta vs tors. theta energy: -8.721
Dist. restrs. and SS energy: 5.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -194.909786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.909786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.437273 (E_RNA)
where:
Base-Base interactions energy: -129.261
where: short stacking energy: -48.646
Base-Backbone interact. energy: -0.508
local terms energy: -65.667556
where:
bonds (distance) C4'-P energy: -13.973
bonds (distance) P-C4' energy: -10.277
flat angles C4'-P-C4' energy: -14.443
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -15.457
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -115.676246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.676246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.124383 (E_RNA)
where:
Base-Base interactions energy: -74.637
where: short stacking energy: -31.485
Base-Backbone interact. energy: -0.162
local terms energy: -48.325489
where:
bonds (distance) C4'-P energy: -14.861
bonds (distance) P-C4' energy: -16.001
flat angles C4'-P-C4' energy: -12.707
flat angles P-C4'-P energy: -1.061
tors. eta vs tors. theta energy: -3.695
Dist. restrs. and SS energy: 7.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -114.372568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.372568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.331603 (E_RNA)
where:
Base-Base interactions energy: -83.271
where: short stacking energy: -28.004
Base-Backbone interact. energy: 1.054
local terms energy: -35.114587
where:
bonds (distance) C4'-P energy: -10.572
bonds (distance) P-C4' energy: -10.310
flat angles C4'-P-C4' energy: -9.455
flat angles P-C4'-P energy: -5.318
tors. eta vs tors. theta energy: 0.539
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -276.891375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.110620 (E_RNA)
where:
Base-Base interactions energy: -182.087
where: short stacking energy: -86.282
Base-Backbone interact. energy: -0.000
local terms energy: -95.024067
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -16.775
flat angles C4'-P-C4' energy: -19.264
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -26.033
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -223.761009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.761009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.036159 (E_RNA)
where:
Base-Base interactions energy: -151.876
where: short stacking energy: -69.000
Base-Backbone interact. energy: -0.303
local terms energy: -74.822023
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -14.588
flat angles C4'-P-C4' energy: -17.995
flat angles P-C4'-P energy: -7.195
tors. eta vs tors. theta energy: -17.483
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -201.541020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.560231 (E_RNA)
where:
Base-Base interactions energy: -133.769
where: short stacking energy: -59.801
Base-Backbone interact. energy: -0.296
local terms energy: -70.495053
where:
bonds (distance) C4'-P energy: -13.813
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -15.210
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -15.547
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -222.882157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.882157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.517010 (E_RNA)
where:
Base-Base interactions energy: -148.421
where: short stacking energy: -64.278
Base-Backbone interact. energy: -0.242
local terms energy: -76.684014
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -6.594
tors. eta vs tors. theta energy: -17.895
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -188.153870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.153870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.995759 (E_RNA)
where:
Base-Base interactions energy: -124.712
where: short stacking energy: -40.153
Base-Backbone interact. energy: -0.358
local terms energy: -63.926406
where:
bonds (distance) C4'-P energy: -12.450
bonds (distance) P-C4' energy: -13.059
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -8.479
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -118.545461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.545461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.952130 (E_RNA)
where:
Base-Base interactions energy: -73.606
where: short stacking energy: -26.743
Base-Backbone interact. energy: -0.573
local terms energy: -54.773780
where:
bonds (distance) C4'-P energy: -13.286
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -8.334
flat angles P-C4'-P energy: -7.609
tors. eta vs tors. theta energy: -4.438
Dist. restrs. and SS energy: 10.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -128.656282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.656282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.798763 (E_RNA)
where:
Base-Base interactions energy: -76.346
where: short stacking energy: -21.850
Base-Backbone interact. energy: 2.544
local terms energy: -60.204138
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -13.106
flat angles P-C4'-P energy: -7.826
tors. eta vs tors. theta energy: -7.266
Dist. restrs. and SS energy: 5.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -97.631459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.964242 (E_RNA)
where:
Base-Base interactions energy: -59.694
where: short stacking energy: -25.291
Base-Backbone interact. energy: -0.802
local terms energy: -55.468514
where:
bonds (distance) C4'-P energy: -12.720
bonds (distance) P-C4' energy: -17.892
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -11.529
tors. eta vs tors. theta energy: 1.834
Dist. restrs. and SS energy: 18.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -274.257976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.257976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.312233 (E_RNA)
where:
Base-Base interactions energy: -178.586
where: short stacking energy: -83.465
Base-Backbone interact. energy: -0.000
local terms energy: -95.863163
where:
bonds (distance) C4'-P energy: -19.502
bonds (distance) P-C4' energy: -16.409
flat angles C4'-P-C4' energy: -21.276
flat angles P-C4'-P energy: -13.032
tors. eta vs tors. theta energy: -25.643
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -237.626535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.626535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.768146 (E_RNA)
where:
Base-Base interactions energy: -160.227
where: short stacking energy: -70.662
Base-Backbone interact. energy: -0.452
local terms energy: -79.333876
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -13.534
flat angles C4'-P-C4' energy: -16.490
flat angles P-C4'-P energy: -10.339
tors. eta vs tors. theta energy: -20.199
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -217.694148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.694148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.270316 (E_RNA)
where:
Base-Base interactions energy: -143.446
where: short stacking energy: -63.864
Base-Backbone interact. energy: -0.020
local terms energy: -76.804263
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -16.267
flat angles P-C4'-P energy: -11.447
tors. eta vs tors. theta energy: -16.038
Dist. restrs. and SS energy: 2.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -212.259852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.259852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.479072 (E_RNA)
where:
Base-Base interactions energy: -143.308
where: short stacking energy: -56.504
Base-Backbone interact. energy: 0.049
local terms energy: -69.985647
where:
bonds (distance) C4'-P energy: -11.661
bonds (distance) P-C4' energy: -14.877
flat angles C4'-P-C4' energy: -17.885
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -17.402
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -197.050654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.050654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.551567 (E_RNA)
where:
Base-Base interactions energy: -135.868
where: short stacking energy: -52.617
Base-Backbone interact. energy: -0.317
local terms energy: -61.366153
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -10.749
flat angles C4'-P-C4' energy: -11.749
flat angles P-C4'-P energy: -7.066
tors. eta vs tors. theta energy: -16.916
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -147.034462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.034462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.004686 (E_RNA)
where:
Base-Base interactions energy: -92.322
where: short stacking energy: -36.713
Base-Backbone interact. energy: -0.450
local terms energy: -61.801528
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -15.269
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -5.591
Dist. restrs. and SS energy: 6.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -124.473292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.473292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.814142 (E_RNA)
where:
Base-Base interactions energy: -81.204
where: short stacking energy: -26.436
Base-Backbone interact. energy: 3.305
local terms energy: -56.914424
where:
bonds (distance) C4'-P energy: -9.070
bonds (distance) P-C4' energy: -16.460
flat angles C4'-P-C4' energy: -12.514
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: -8.214
Dist. restrs. and SS energy: 10.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -129.885327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.885327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.052145 (E_RNA)
where:
Base-Base interactions energy: -89.605
where: short stacking energy: -30.376
Base-Backbone interact. energy: -0.285
local terms energy: -45.162270
where:
bonds (distance) C4'-P energy: -11.352
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -9.744
flat angles P-C4'-P energy: -7.198
tors. eta vs tors. theta energy: -2.596
Dist. restrs. and SS energy: 5.167 (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: 1
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -265.110640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.344205 (E_RNA)
where:
Base-Base interactions energy: -176.420
where: short stacking energy: -84.463
Base-Backbone interact. energy: -0.001
local terms energy: -88.923501
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -17.913
flat angles C4'-P-C4' energy: -17.113
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -26.772
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: 2
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -236.640211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.640211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.676189 (E_RNA)
where:
Base-Base interactions energy: -154.257
where: short stacking energy: -70.186
Base-Backbone interact. energy: -0.431
local terms energy: -84.063772
where:
bonds (distance) C4'-P energy: -12.659
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -20.709
flat angles P-C4'-P energy: -9.450
tors. eta vs tors. theta energy: -20.599
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -220.205603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.273020 (E_RNA)
where:
Base-Base interactions energy: -159.425
where: short stacking energy: -66.469
Base-Backbone interact. energy: -0.796
local terms energy: -61.588457
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -14.953
flat angles C4'-P-C4' energy: -13.407
flat angles P-C4'-P energy: -5.012
tors. eta vs tors. theta energy: -17.139
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -216.120106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.120106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.258220 (E_RNA)
where:
Base-Base interactions energy: -142.723
where: short stacking energy: -62.867
Base-Backbone interact. energy: -0.276
local terms energy: -74.259327
where:
bonds (distance) C4'-P energy: -8.136
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -17.948
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -17.078
Dist. restrs. and SS energy: 1.138 (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: 486
Temperature: 1.157143
Total energy: -209.644383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.644383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.416967 (E_RNA)
where:
Base-Base interactions energy: -138.937
where: short stacking energy: -59.356
Base-Backbone interact. energy: -0.653
local terms energy: -70.826993
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -12.573
flat angles C4'-P-C4' energy: -11.401
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -18.919
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -142.222174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.222174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.790127 (E_RNA)
where:
Base-Base interactions energy: -92.512
where: short stacking energy: -27.093
Base-Backbone interact. energy: -0.546
local terms energy: -54.491079
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: -11.698
flat angles P-C4'-P energy: -8.456
tors. eta vs tors. theta energy: -2.970
Dist. restrs. and SS energy: 4.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -129.151569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.423662 (E_RNA)
where:
Base-Base interactions energy: -83.593
where: short stacking energy: -34.309
Base-Backbone interact. energy: -0.611
local terms energy: -54.457734
where:
bonds (distance) C4'-P energy: -13.489
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -9.364
flat angles P-C4'-P energy: -8.528
tors. eta vs tors. theta energy: -6.908
Dist. restrs. and SS energy: 9.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -126.895613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.895613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.734030 (E_RNA)
where:
Base-Base interactions energy: -86.152
where: short stacking energy: -17.986
Base-Backbone interact. energy: -3.026
local terms energy: -44.703593
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -10.508
flat angles C4'-P-C4' energy: -9.910
flat angles P-C4'-P energy: -2.481
tors. eta vs tors. theta energy: -5.144
Dist. restrs. and SS energy: 6.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -272.249263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.249263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.729989 (E_RNA)
where:
Base-Base interactions energy: -183.994
where: short stacking energy: -87.314
Base-Backbone interact. energy: -0.001
local terms energy: -88.896552
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -14.675
flat angles C4'-P-C4' energy: -16.989
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -25.435
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -228.057151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.057151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.811502 (E_RNA)
where:
Base-Base interactions energy: -151.005
where: short stacking energy: -59.652
Base-Backbone interact. energy: -0.419
local terms energy: -77.720321
where:
bonds (distance) C4'-P energy: -18.745
bonds (distance) P-C4' energy: -13.670
flat angles C4'-P-C4' energy: -17.510
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -17.270
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -228.339612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.339612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.315261 (E_RNA)
where:
Base-Base interactions energy: -148.845
where: short stacking energy: -72.498
Base-Backbone interact. energy: -0.418
local terms energy: -80.967393
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -14.793
flat angles C4'-P-C4' energy: -17.254
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -18.276
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -211.259834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.259834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.272430 (E_RNA)
where:
Base-Base interactions energy: -141.381
where: short stacking energy: -62.642
Base-Backbone interact. energy: -0.282
local terms energy: -72.609012
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -10.676
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -15.867
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -197.079800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.079800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.520491 (E_RNA)
where:
Base-Base interactions energy: -137.408
where: short stacking energy: -53.417
Base-Backbone interact. energy: -0.788
local terms energy: -59.325001
where:
bonds (distance) C4'-P energy: -10.695
bonds (distance) P-C4' energy: -14.097
flat angles C4'-P-C4' energy: -11.556
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -13.232
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -126.105594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.711871 (E_RNA)
where:
Base-Base interactions energy: -70.178
where: short stacking energy: -23.936
Base-Backbone interact. energy: -0.761
local terms energy: -67.629520
where:
bonds (distance) C4'-P energy: -15.525
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -12.750
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -7.978
Dist. restrs. and SS energy: 11.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -135.702850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.331826 (E_RNA)
where:
Base-Base interactions energy: -94.055
where: short stacking energy: -26.156
Base-Backbone interact. energy: -0.310
local terms energy: -41.967018
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -6.060
flat angles P-C4'-P energy: -3.122
tors. eta vs tors. theta energy: -3.096
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -121.157987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.157987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.596251 (E_RNA)
where:
Base-Base interactions energy: -69.988
where: short stacking energy: -12.614
Base-Backbone interact. energy: 0.088
local terms energy: -54.695952
where:
bonds (distance) C4'-P energy: -12.825
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -11.541
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -3.782
Dist. restrs. and SS energy: 3.438 (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: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -263.232830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.232830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.869848 (E_RNA)
where:
Base-Base interactions energy: -176.173
where: short stacking energy: -85.161
Base-Backbone interact. energy: -0.000
local terms energy: -88.832924
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -15.817
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -22.811
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -225.950498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.950498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.083210 (E_RNA)
where:
Base-Base interactions energy: -146.725
where: short stacking energy: -63.307
Base-Backbone interact. energy: -0.231
local terms energy: -81.137093
where:
bonds (distance) C4'-P energy: -15.782
bonds (distance) P-C4' energy: -21.039
flat angles C4'-P-C4' energy: -16.174
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -17.374
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -223.493185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.493185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.726679 (E_RNA)
where:
Base-Base interactions energy: -148.248
where: short stacking energy: -66.387
Base-Backbone interact. energy: -0.212
local terms energy: -76.266134
where:
bonds (distance) C4'-P energy: -13.421
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -11.687
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -17.519
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -203.688166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.688166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.416690 (E_RNA)
where:
Base-Base interactions energy: -141.890
where: short stacking energy: -58.581
Base-Backbone interact. energy: -0.480
local terms energy: -65.291901
where:
bonds (distance) C4'-P energy: -12.708
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -10.322
flat angles P-C4'-P energy: -5.560
tors. eta vs tors. theta energy: -18.358
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -195.981697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.981697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.598337 (E_RNA)
where:
Base-Base interactions energy: -123.311
where: short stacking energy: -46.128
Base-Backbone interact. energy: -0.437
local terms energy: -72.850288
where:
bonds (distance) C4'-P energy: -13.349
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -14.066
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -16.464
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -144.505456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.751740 (E_RNA)
where:
Base-Base interactions energy: -88.635
where: short stacking energy: -45.182
Base-Backbone interact. energy: 0.264
local terms energy: -63.874764
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -21.389
flat angles C4'-P-C4' energy: -10.974
flat angles P-C4'-P energy: -8.639
tors. eta vs tors. theta energy: -5.384
Dist. restrs. and SS energy: 7.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -143.840392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.840392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.028368 (E_RNA)
where:
Base-Base interactions energy: -102.691
where: short stacking energy: -31.629
Base-Backbone interact. energy: -0.885
local terms energy: -44.452309
where:
bonds (distance) C4'-P energy: -11.345
bonds (distance) P-C4' energy: -12.755
flat angles C4'-P-C4' energy: -12.811
flat angles P-C4'-P energy: -6.708
tors. eta vs tors. theta energy: -0.833
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -143.832047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.832047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.884173 (E_RNA)
where:
Base-Base interactions energy: -94.041
where: short stacking energy: -28.148
Base-Backbone interact. energy: -0.065
local terms energy: -51.887041
where:
bonds (distance) C4'-P energy: -13.247
bonds (distance) P-C4' energy: -15.350
flat angles C4'-P-C4' energy: -15.435
flat angles P-C4'-P energy: -3.099
tors. eta vs tors. theta energy: -4.757
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -282.731654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.809393 (E_RNA)
where:
Base-Base interactions energy: -185.687
where: short stacking energy: -89.867
Base-Backbone interact. energy: -0.000
local terms energy: -97.326885
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -19.650
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -26.834
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -233.759032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.759032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.295389 (E_RNA)
where:
Base-Base interactions energy: -158.122
where: short stacking energy: -74.272
Base-Backbone interact. energy: -0.209
local terms energy: -75.964305
where:
bonds (distance) C4'-P energy: -10.966
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -15.029
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -16.337
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -220.773866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.773866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.916431 (E_RNA)
where:
Base-Base interactions energy: -146.617
where: short stacking energy: -59.892
Base-Backbone interact. energy: -0.332
local terms energy: -75.967491
where:
bonds (distance) C4'-P energy: -17.050
bonds (distance) P-C4' energy: -15.158
flat angles C4'-P-C4' energy: -12.516
flat angles P-C4'-P energy: -15.116
tors. eta vs tors. theta energy: -16.126
Dist. restrs. and SS energy: 2.143 (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: 489
Temperature: 1.092857
Total energy: -201.923485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.923485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.929113 (E_RNA)
where:
Base-Base interactions energy: -138.009
where: short stacking energy: -62.697
Base-Backbone interact. energy: -0.534
local terms energy: -67.167067
where:
bonds (distance) C4'-P energy: -15.808
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -5.326
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -17.122
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -219.780772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.932563 (E_RNA)
where:
Base-Base interactions energy: -140.202
where: short stacking energy: -59.045
Base-Backbone interact. energy: -0.259
local terms energy: -79.471894
where:
bonds (distance) C4'-P energy: -14.326
bonds (distance) P-C4' energy: -20.035
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -15.251
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -176.006250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.006250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.736911 (E_RNA)
where:
Base-Base interactions energy: -112.970
where: short stacking energy: -39.522
Base-Backbone interact. energy: 3.983
local terms energy: -71.415631
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -13.253
flat angles C4'-P-C4' energy: -17.695
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: -12.390
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -124.201609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.201609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.218021 (E_RNA)
where:
Base-Base interactions energy: -81.099
where: short stacking energy: -31.520
Base-Backbone interact. energy: 1.559
local terms energy: -53.677980
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -7.387
flat angles P-C4'-P energy: -11.696
tors. eta vs tors. theta energy: -4.350
Dist. restrs. and SS energy: 9.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -147.880876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.880876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.511846 (E_RNA)
where:
Base-Base interactions energy: -101.575
where: short stacking energy: -40.484
Base-Backbone interact. energy: -0.110
local terms energy: -50.053072
where:
bonds (distance) C4'-P energy: -13.811
bonds (distance) P-C4' energy: -6.401
flat angles C4'-P-C4' energy: -12.695
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -8.255
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -271.100835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.100835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.141506 (E_RNA)
where:
Base-Base interactions energy: -181.367
where: short stacking energy: -86.240
Base-Backbone interact. energy: -0.001
local terms energy: -90.105054
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -14.813
flat angles C4'-P-C4' energy: -20.345
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -25.422
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -221.932287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.932287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.083269 (E_RNA)
where:
Base-Base interactions energy: -150.052
where: short stacking energy: -71.021
Base-Backbone interact. energy: -0.347
local terms energy: -71.683643
where:
bonds (distance) C4'-P energy: -12.169
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -13.936
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -12.849
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -204.814886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.814886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.251339 (E_RNA)
where:
Base-Base interactions energy: -137.281
where: short stacking energy: -52.805
Base-Backbone interact. energy: -0.368
local terms energy: -70.602424
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -11.831
flat angles P-C4'-P energy: -7.313
tors. eta vs tors. theta energy: -14.067
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -194.437941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.437941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.647415 (E_RNA)
where:
Base-Base interactions energy: -127.447
where: short stacking energy: -53.280
Base-Backbone interact. energy: -0.189
local terms energy: -68.011446
where:
bonds (distance) C4'-P energy: -12.881
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -15.216
flat angles P-C4'-P energy: -8.616
tors. eta vs tors. theta energy: -13.756
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -215.029835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.029835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.272111 (E_RNA)
where:
Base-Base interactions energy: -139.656
where: short stacking energy: -55.108
Base-Backbone interact. energy: -0.136
local terms energy: -75.480652
where:
bonds (distance) C4'-P energy: -16.323
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -18.008
flat angles P-C4'-P energy: -9.696
tors. eta vs tors. theta energy: -13.791
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: 490
Temperature: 1.221429
Total energy: -170.092575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.092575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.195884 (E_RNA)
where:
Base-Base interactions energy: -105.031
where: short stacking energy: -32.997
Base-Backbone interact. energy: -1.419
local terms energy: -67.499933
where:
bonds (distance) C4'-P energy: -18.048
bonds (distance) P-C4' energy: -13.238
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -10.607
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -149.379182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.379182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.372668 (E_RNA)
where:
Base-Base interactions energy: -93.907
where: short stacking energy: -31.792
Base-Backbone interact. energy: 0.635
local terms energy: -59.536796
where:
bonds (distance) C4'-P energy: -11.202
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -9.183
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -11.421
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -144.945920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.945920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.253000 (E_RNA)
where:
Base-Base interactions energy: -95.883
where: short stacking energy: -32.049
Base-Backbone interact. energy: -0.080
local terms energy: -50.290000
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -10.862
flat angles P-C4'-P energy: -2.051
tors. eta vs tors. theta energy: -6.889
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -282.040517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.040517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.194137 (E_RNA)
where:
Base-Base interactions energy: -182.104
where: short stacking energy: -86.669
Base-Backbone interact. energy: -0.000
local terms energy: -100.090398
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -20.193
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -27.391
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: 8
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -209.671204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.671204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.769276 (E_RNA)
where:
Base-Base interactions energy: -142.384
where: short stacking energy: -52.152
Base-Backbone interact. energy: -0.765
local terms energy: -72.091287
where:
bonds (distance) C4'-P energy: -13.772
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -13.618
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -11.986
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -202.280157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.280157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.995262 (E_RNA)
where:
Base-Base interactions energy: -134.649
where: short stacking energy: -57.533
Base-Backbone interact. energy: -0.016
local terms energy: -68.330186
where:
bonds (distance) C4'-P energy: -14.372
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -17.908
flat angles P-C4'-P energy: -6.636
tors. eta vs tors. theta energy: -11.875
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -210.414983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.414983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.868429 (E_RNA)
where:
Base-Base interactions energy: -138.883
where: short stacking energy: -56.050
Base-Backbone interact. energy: -0.401
local terms energy: -71.584060
where:
bonds (distance) C4'-P energy: -18.037
bonds (distance) P-C4' energy: -11.918
flat angles C4'-P-C4' energy: -18.299
flat angles P-C4'-P energy: -10.121
tors. eta vs tors. theta energy: -13.210
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: 5, replica: 2
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -205.341759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.341759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.994888 (E_RNA)
where:
Base-Base interactions energy: -134.480
where: short stacking energy: -51.826
Base-Backbone interact. energy: -0.222
local terms energy: -72.586354
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -8.191
tors. eta vs tors. theta energy: -15.412
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -169.266616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.068661 (E_RNA)
where:
Base-Base interactions energy: -115.284
where: short stacking energy: -34.055
Base-Backbone interact. energy: -0.836
local terms energy: -54.948818
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -8.732
flat angles C4'-P-C4' energy: -12.755
flat angles P-C4'-P energy: -6.005
tors. eta vs tors. theta energy: -10.583
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -131.990173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.013012 (E_RNA)
where:
Base-Base interactions energy: -81.617
where: short stacking energy: -34.434
Base-Backbone interact. energy: -0.259
local terms energy: -55.466988
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -16.060
flat angles C4'-P-C4' energy: -9.508
flat angles P-C4'-P energy: -9.625
tors. eta vs tors. theta energy: -4.330
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -156.843022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.279772 (E_RNA)
where:
Base-Base interactions energy: -102.701
where: short stacking energy: -27.655
Base-Backbone interact. energy: -0.280
local terms energy: -58.298562
where:
bonds (distance) C4'-P energy: -12.572
bonds (distance) P-C4' energy: -16.884
flat angles C4'-P-C4' energy: -15.126
flat angles P-C4'-P energy: -6.799
tors. eta vs tors. theta energy: -6.917
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -276.643095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.675370 (E_RNA)
where:
Base-Base interactions energy: -184.557
where: short stacking energy: -84.682
Base-Backbone interact. energy: -0.000
local terms energy: -92.117932
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -13.786
flat angles C4'-P-C4' energy: -17.440
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -26.495
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -229.779120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.240893 (E_RNA)
where:
Base-Base interactions energy: -155.083
where: short stacking energy: -61.985
Base-Backbone interact. energy: -0.758
local terms energy: -77.470436
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -17.526
flat angles C4'-P-C4' energy: -13.448
flat angles P-C4'-P energy: -9.964
tors. eta vs tors. theta energy: -17.715
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -218.305530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.305530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.572451 (E_RNA)
where:
Base-Base interactions energy: -144.131
where: short stacking energy: -59.482
Base-Backbone interact. energy: -0.497
local terms energy: -73.945007
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -16.665
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -16.305
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -202.209101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.209101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.153447 (E_RNA)
where:
Base-Base interactions energy: -135.292
where: short stacking energy: -53.358
Base-Backbone interact. energy: -0.180
local terms energy: -67.680687
where:
bonds (distance) C4'-P energy: -15.897
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -13.873
flat angles P-C4'-P energy: -10.351
tors. eta vs tors. theta energy: -10.156
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -185.530291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.530291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.872081 (E_RNA)
where:
Base-Base interactions energy: -126.617
where: short stacking energy: -44.780
Base-Backbone interact. energy: -0.257
local terms energy: -60.639905
where:
bonds (distance) C4'-P energy: -7.849
bonds (distance) P-C4' energy: -17.848
flat angles C4'-P-C4' energy: -13.016
flat angles P-C4'-P energy: -9.702
tors. eta vs tors. theta energy: -12.225
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -197.781983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.781983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.353183 (E_RNA)
where:
Base-Base interactions energy: -137.776
where: short stacking energy: -59.933
Base-Backbone interact. energy: -0.599
local terms energy: -64.938221
where:
bonds (distance) C4'-P energy: -11.733
bonds (distance) P-C4' energy: -9.493
flat angles C4'-P-C4' energy: -16.822
flat angles P-C4'-P energy: -11.722
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.960 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -158.766885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.737317 (E_RNA)
where:
Base-Base interactions energy: -100.880
where: short stacking energy: -44.836
Base-Backbone interact. energy: -0.420
local terms energy: -63.436894
where:
bonds (distance) C4'-P energy: -13.010
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -14.735
flat angles P-C4'-P energy: -7.449
tors. eta vs tors. theta energy: -10.598
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -130.069619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.069619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.132611 (E_RNA)
where:
Base-Base interactions energy: -80.556
where: short stacking energy: -25.288
Base-Backbone interact. energy: -0.310
local terms energy: -52.266272
where:
bonds (distance) C4'-P energy: -17.622
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -7.651
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -3.268
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -277.787143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.787143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.872456 (E_RNA)
where:
Base-Base interactions energy: -187.406
where: short stacking energy: -91.277
Base-Backbone interact. energy: -0.000
local terms energy: -90.465731
where:
bonds (distance) C4'-P energy: -17.304
bonds (distance) P-C4' energy: -14.780
flat angles C4'-P-C4' energy: -19.357
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -25.450
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: 8
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -224.359471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.359471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.313765 (E_RNA)
where:
Base-Base interactions energy: -156.938
where: short stacking energy: -63.479
Base-Backbone interact. energy: -0.303
local terms energy: -69.072880
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -13.081
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -16.975
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -219.819875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.075182 (E_RNA)
where:
Base-Base interactions energy: -140.150
where: short stacking energy: -52.271
Base-Backbone interact. energy: -0.446
local terms energy: -79.478605
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -16.585
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -17.333
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -190.466077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.466077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.748982 (E_RNA)
where:
Base-Base interactions energy: -130.647
where: short stacking energy: -46.559
Base-Backbone interact. energy: -1.172
local terms energy: -59.561022
where:
bonds (distance) C4'-P energy: -14.782
bonds (distance) P-C4' energy: -13.049
flat angles C4'-P-C4' energy: -10.641
flat angles P-C4'-P energy: -11.569
tors. eta vs tors. theta energy: -9.519
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -191.542167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.542167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.797729 (E_RNA)
where:
Base-Base interactions energy: -131.029
where: short stacking energy: -48.729
Base-Backbone interact. energy: -0.371
local terms energy: -60.397705
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -5.451
tors. eta vs tors. theta energy: -10.242
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -199.335863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.335863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.415466 (E_RNA)
where:
Base-Base interactions energy: -133.084
where: short stacking energy: -51.070
Base-Backbone interact. energy: -0.405
local terms energy: -67.698135
where:
bonds (distance) C4'-P energy: -11.879
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -10.561
flat angles P-C4'-P energy: -9.897
tors. eta vs tors. theta energy: -16.440
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -154.867035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.867035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.221364 (E_RNA)
where:
Base-Base interactions energy: -91.974
where: short stacking energy: -43.255
Base-Backbone interact. energy: -0.113
local terms energy: -65.735556
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -14.425
flat angles C4'-P-C4' energy: -12.108
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -17.060
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -162.842566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.842566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.955141 (E_RNA)
where:
Base-Base interactions energy: -102.301
where: short stacking energy: -43.110
Base-Backbone interact. energy: -0.119
local terms energy: -63.587539
where:
bonds (distance) C4'-P energy: -9.214
bonds (distance) P-C4' energy: -14.068
flat angles C4'-P-C4' energy: -16.299
flat angles P-C4'-P energy: -12.027
tors. eta vs tors. theta energy: -11.980
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -258.184873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.271918 (E_RNA)
where:
Base-Base interactions energy: -172.384
where: short stacking energy: -82.180
Base-Backbone interact. energy: -0.000
local terms energy: -85.907594
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -17.038
flat angles C4'-P-C4' energy: -16.348
flat angles P-C4'-P energy: -12.299
tors. eta vs tors. theta energy: -26.422
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -214.533778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.533778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.188858 (E_RNA)
where:
Base-Base interactions energy: -143.559
where: short stacking energy: -62.254
Base-Backbone interact. energy: -0.224
local terms energy: -72.406037
where:
bonds (distance) C4'-P energy: -12.981
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -15.315
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -17.796
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -208.346966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.346966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.647573 (E_RNA)
where:
Base-Base interactions energy: -139.917
where: short stacking energy: -54.813
Base-Backbone interact. energy: -0.632
local terms energy: -68.098409
where:
bonds (distance) C4'-P energy: -14.846
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -14.908
flat angles P-C4'-P energy: -8.772
tors. eta vs tors. theta energy: -12.623
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -198.372493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.372493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.606863 (E_RNA)
where:
Base-Base interactions energy: -132.126
where: short stacking energy: -50.807
Base-Backbone interact. energy: -1.177
local terms energy: -66.725431
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -18.380
flat angles C4'-P-C4' energy: -13.224
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -14.401
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -213.552701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.552701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.207503 (E_RNA)
where:
Base-Base interactions energy: -138.532
where: short stacking energy: -55.923
Base-Backbone interact. energy: -0.404
local terms energy: -75.886826
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -16.848
flat angles C4'-P-C4' energy: -13.210
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -19.203
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -189.216864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.216864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.326227 (E_RNA)
where:
Base-Base interactions energy: -131.117
where: short stacking energy: -54.735
Base-Backbone interact. energy: -0.749
local terms energy: -57.489895
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -13.645
flat angles C4'-P-C4' energy: -11.415
flat angles P-C4'-P energy: -9.835
tors. eta vs tors. theta energy: -9.444
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -181.407777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.429729 (E_RNA)
where:
Base-Base interactions energy: -117.463
where: short stacking energy: -46.327
Base-Backbone interact. energy: -0.132
local terms energy: -64.834367
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -9.823
flat angles C4'-P-C4' energy: -13.040
flat angles P-C4'-P energy: -13.933
tors. eta vs tors. theta energy: -10.927
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -145.795273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.795273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.275520 (E_RNA)
where:
Base-Base interactions energy: -102.324
where: short stacking energy: -42.578
Base-Backbone interact. energy: -0.515
local terms energy: -48.437052
where:
bonds (distance) C4'-P energy: -15.669
bonds (distance) P-C4' energy: -15.167
flat angles C4'-P-C4' energy: -0.745
flat angles P-C4'-P energy: -4.504
tors. eta vs tors. theta energy: -12.352
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -257.652145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.652145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.730732 (E_RNA)
where:
Base-Base interactions energy: -171.205
where: short stacking energy: -82.365
Base-Backbone interact. energy: -0.000
local terms energy: -86.525925
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -11.061
flat angles C4'-P-C4' energy: -16.844
flat angles P-C4'-P energy: -15.124
tors. eta vs tors. theta energy: -25.236
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -226.784389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.784389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.045549 (E_RNA)
where:
Base-Base interactions energy: -150.156
where: short stacking energy: -59.633
Base-Backbone interact. energy: -0.414
local terms energy: -76.475767
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -17.373
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -13.185
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -234.016966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.192959 (E_RNA)
where:
Base-Base interactions energy: -154.029
where: short stacking energy: -71.237
Base-Backbone interact. energy: 1.223
local terms energy: -81.387511
where:
bonds (distance) C4'-P energy: -11.515
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -14.394
tors. eta vs tors. theta energy: -18.850
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -230.157925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.157925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.318589 (E_RNA)
where:
Base-Base interactions energy: -152.041
where: short stacking energy: -69.243
Base-Backbone interact. energy: -0.392
local terms energy: -78.356667
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -17.501
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -21.085
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -194.896283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.896283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.041740 (E_RNA)
where:
Base-Base interactions energy: -125.472
where: short stacking energy: -45.316
Base-Backbone interact. energy: -1.091
local terms energy: -69.706734
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -18.908
flat angles C4'-P-C4' energy: -15.997
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -10.538
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -173.377306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.377306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.633550 (E_RNA)
where:
Base-Base interactions energy: -115.162
where: short stacking energy: -39.755
Base-Backbone interact. energy: -0.160
local terms energy: -58.312277
where:
bonds (distance) C4'-P energy: -9.355
bonds (distance) P-C4' energy: -17.306
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -6.200
tors. eta vs tors. theta energy: -12.209
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: 495
Temperature: 1.285714
Total energy: -174.712963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.712963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.963234 (E_RNA)
where:
Base-Base interactions energy: -114.963
where: short stacking energy: -38.646
Base-Backbone interact. energy: -0.126
local terms energy: -60.021730
where:
bonds (distance) C4'-P energy: -10.442
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -15.500
flat angles P-C4'-P energy: -9.591
tors. eta vs tors. theta energy: -9.787
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -116.993603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.993603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.875128 (E_RNA)
where:
Base-Base interactions energy: -79.144
where: short stacking energy: -25.253
Base-Backbone interact. energy: 0.185
local terms energy: -42.916238
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -9.702
flat angles C4'-P-C4' energy: -2.628
flat angles P-C4'-P energy: -12.423
tors. eta vs tors. theta energy: -2.467
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -225.918051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.918051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.404282 (E_RNA)
where:
Base-Base interactions energy: -158.843
where: short stacking energy: -64.102
Base-Backbone interact. energy: -0.504
local terms energy: -67.057274
where:
bonds (distance) C4'-P energy: -13.181
bonds (distance) P-C4' energy: -14.527
flat angles C4'-P-C4' energy: -13.577
flat angles P-C4'-P energy: -14.614
tors. eta vs tors. theta energy: -11.158
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: 2, replica: 1
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -247.415894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.415894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.769628 (E_RNA)
where:
Base-Base interactions energy: -157.865
where: short stacking energy: -68.789
Base-Backbone interact. energy: -0.001
local terms energy: -89.904102
where:
bonds (distance) C4'-P energy: -17.445
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -17.054
flat angles P-C4'-P energy: -11.000
tors. eta vs tors. theta energy: -23.704
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: 8
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -230.118085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.118085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.633874 (E_RNA)
where:
Base-Base interactions energy: -153.588
where: short stacking energy: -69.922
Base-Backbone interact. energy: -0.340
local terms energy: -77.120463
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -15.935
flat angles C4'-P-C4' energy: -19.313
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -15.990
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -217.464700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.464700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.611207 (E_RNA)
where:
Base-Base interactions energy: -137.024
where: short stacking energy: -55.073
Base-Backbone interact. energy: -0.386
local terms energy: -81.099296
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -18.430
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -16.717
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -185.643375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.643375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.691632 (E_RNA)
where:
Base-Base interactions energy: -119.282
where: short stacking energy: -43.041
Base-Backbone interact. energy: -1.283
local terms energy: -65.568186
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -12.690
flat angles C4'-P-C4' energy: -12.870
flat angles P-C4'-P energy: -8.353
tors. eta vs tors. theta energy: -15.114
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -197.076709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.314911 (E_RNA)
where:
Base-Base interactions energy: -130.607
where: short stacking energy: -47.623
Base-Backbone interact. energy: -0.166
local terms energy: -66.541427
where:
bonds (distance) C4'-P energy: -14.502
bonds (distance) P-C4' energy: -16.401
flat angles C4'-P-C4' energy: -11.621
flat angles P-C4'-P energy: -11.257
tors. eta vs tors. theta energy: -12.760
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: 5
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -167.488183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.488183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.938010 (E_RNA)
where:
Base-Base interactions energy: -118.647
where: short stacking energy: -43.205
Base-Backbone interact. energy: -0.403
local terms energy: -48.887721
where:
bonds (distance) C4'-P energy: -12.323
bonds (distance) P-C4' energy: -6.170
flat angles C4'-P-C4' energy: -12.382
flat angles P-C4'-P energy: -9.615
tors. eta vs tors. theta energy: -8.397
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -108.193846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.193846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.358314 (E_RNA)
where:
Base-Base interactions energy: -65.338
where: short stacking energy: -30.033
Base-Backbone interact. energy: 1.855
local terms energy: -51.875647
where:
bonds (distance) C4'-P energy: -9.282
bonds (distance) P-C4' energy: -15.394
flat angles C4'-P-C4' energy: -13.609
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: 0.109
Dist. restrs. and SS energy: 7.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -219.433058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.568591 (E_RNA)
where:
Base-Base interactions energy: -143.793
where: short stacking energy: -61.084
Base-Backbone interact. energy: -0.226
local terms energy: -75.549392
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -14.120
flat angles C4'-P-C4' energy: -18.471
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -13.937
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -221.945136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.945136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.513946 (E_RNA)
where:
Base-Base interactions energy: -152.062
where: short stacking energy: -60.009
Base-Backbone interact. energy: -0.584
local terms energy: -70.633166
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -14.041
flat angles C4'-P-C4' energy: -16.528
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -12.847
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -231.265532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.265532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.359398 (E_RNA)
where:
Base-Base interactions energy: -156.195
where: short stacking energy: -71.192
Base-Backbone interact. energy: -0.156
local terms energy: -76.008321
where:
bonds (distance) C4'-P energy: -16.026
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -21.179
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -220.091197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.091197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.596206 (E_RNA)
where:
Base-Base interactions energy: -156.446
where: short stacking energy: -66.323
Base-Backbone interact. energy: -0.188
local terms energy: -66.362406
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -11.962
flat angles C4'-P-C4' energy: -13.440
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -18.532
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -177.728242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.976597 (E_RNA)
where:
Base-Base interactions energy: -120.801
where: short stacking energy: -47.632
Base-Backbone interact. energy: -1.436
local terms energy: -55.739219
where:
bonds (distance) C4'-P energy: -10.298
bonds (distance) P-C4' energy: -12.968
flat angles C4'-P-C4' energy: -10.478
flat angles P-C4'-P energy: -12.355
tors. eta vs tors. theta energy: -9.640
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: 497
Temperature: 1.221429
Total energy: -192.328835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.328835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.738333 (E_RNA)
where:
Base-Base interactions energy: -132.609
where: short stacking energy: -52.284
Base-Backbone interact. energy: 1.396
local terms energy: -61.525320
where:
bonds (distance) C4'-P energy: -14.046
bonds (distance) P-C4' energy: -11.106
flat angles C4'-P-C4' energy: -10.406
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -13.498
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: 7, replica: 5
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -162.265967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.265967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.303948 (E_RNA)
where:
Base-Base interactions energy: -110.750
where: short stacking energy: -30.244
Base-Backbone interact. energy: -0.063
local terms energy: -52.490765
where:
bonds (distance) C4'-P energy: -15.793
bonds (distance) P-C4' energy: -10.367
flat angles C4'-P-C4' energy: -14.280
flat angles P-C4'-P energy: -7.788
tors. eta vs tors. theta energy: -4.263
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -134.125426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.125426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.522981 (E_RNA)
where:
Base-Base interactions energy: -94.106
where: short stacking energy: -29.807
Base-Backbone interact. energy: -0.448
local terms energy: -41.968931
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -10.004
flat angles C4'-P-C4' energy: -14.324
flat angles P-C4'-P energy: -4.080
tors. eta vs tors. theta energy: -1.684
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -225.269658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.269658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.403604 (E_RNA)
where:
Base-Base interactions energy: -145.525
where: short stacking energy: -59.002
Base-Backbone interact. energy: -0.683
local terms energy: -79.195119
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -15.177
flat angles P-C4'-P energy: -15.643
tors. eta vs tors. theta energy: -16.539
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: 498
Temperature: 0.964286
Total energy: -222.145607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.145607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.138840 (E_RNA)
where:
Base-Base interactions energy: -155.897
where: short stacking energy: -58.951
Base-Backbone interact. energy: -0.407
local terms energy: -68.834727
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -13.998
flat angles C4'-P-C4' energy: -12.535
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -16.891
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -233.249164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.249164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.448190 (E_RNA)
where:
Base-Base interactions energy: -155.984
where: short stacking energy: -70.643
Base-Backbone interact. energy: -0.097
local terms energy: -77.366717
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -16.667
flat angles C4'-P-C4' energy: -13.305
flat angles P-C4'-P energy: -9.614
tors. eta vs tors. theta energy: -21.386
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: 2
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -230.369513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.369513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.726105 (E_RNA)
where:
Base-Base interactions energy: -158.806
where: short stacking energy: -70.644
Base-Backbone interact. energy: -0.257
local terms energy: -73.398051
where:
bonds (distance) C4'-P energy: -16.928
bonds (distance) P-C4' energy: -10.344
flat angles C4'-P-C4' energy: -18.196
flat angles P-C4'-P energy: -8.135
tors. eta vs tors. theta energy: -19.795
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -187.504468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.504468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.535937 (E_RNA)
where:
Base-Base interactions energy: -116.297
where: short stacking energy: -45.550
Base-Backbone interact. energy: 1.090
local terms energy: -73.328922
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -15.594
flat angles P-C4'-P energy: -10.733
tors. eta vs tors. theta energy: -12.871
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -189.699104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.699104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.017320 (E_RNA)
where:
Base-Base interactions energy: -128.007
where: short stacking energy: -52.086
Base-Backbone interact. energy: 0.232
local terms energy: -62.242933
where:
bonds (distance) C4'-P energy: -11.329
bonds (distance) P-C4' energy: -13.886
flat angles C4'-P-C4' energy: -12.381
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -10.435
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -183.829270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.829270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.944932 (E_RNA)
where:
Base-Base interactions energy: -123.957
where: short stacking energy: -48.774
Base-Backbone interact. energy: -0.484
local terms energy: -62.503619
where:
bonds (distance) C4'-P energy: -14.104
bonds (distance) P-C4' energy: -11.266
flat angles C4'-P-C4' energy: -15.325
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -9.451
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -151.644703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.644703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.283320 (E_RNA)
where:
Base-Base interactions energy: -96.923
where: short stacking energy: -37.692
Base-Backbone interact. energy: -0.576
local terms energy: -58.825452
where:
bonds (distance) C4'-P energy: -11.920
bonds (distance) P-C4' energy: -12.715
flat angles C4'-P-C4' energy: -14.883
flat angles P-C4'-P energy: -7.802
tors. eta vs tors. theta energy: -11.506
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -219.177206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.177206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.401932 (E_RNA)
where:
Base-Base interactions energy: -148.678
where: short stacking energy: -58.150
Base-Backbone interact. energy: -0.493
local terms energy: -70.231026
where:
bonds (distance) C4'-P energy: -13.020
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -15.132
flat angles P-C4'-P energy: -11.678
tors. eta vs tors. theta energy: -14.272
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: 1
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -251.564294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.292938 (E_RNA)
where:
Base-Base interactions energy: -166.781
where: short stacking energy: -79.693
Base-Backbone interact. energy: -0.085
local terms energy: -85.427182
where:
bonds (distance) C4'-P energy: -15.970
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -11.627
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -24.879
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -221.065766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.065766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.465246 (E_RNA)
where:
Base-Base interactions energy: -151.870
where: short stacking energy: -59.622
Base-Backbone interact. energy: -1.093
local terms energy: -70.502371
where:
bonds (distance) C4'-P energy: -10.506
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -15.027
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -217.910418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.910418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.974016 (E_RNA)
where:
Base-Base interactions energy: -141.074
where: short stacking energy: -59.895
Base-Backbone interact. energy: -0.226
local terms energy: -77.002216
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -16.968
flat angles C4'-P-C4' energy: -15.354
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -15.140
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -192.717560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.717560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.552871 (E_RNA)
where:
Base-Base interactions energy: -127.522
where: short stacking energy: -52.354
Base-Backbone interact. energy: -0.191
local terms energy: -65.839601
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -13.333
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -8.713
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -182.019580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.019580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.652289 (E_RNA)
where:
Base-Base interactions energy: -112.894
where: short stacking energy: -38.245
Base-Backbone interact. energy: -0.224
local terms energy: -70.470977
where:
bonds (distance) C4'-P energy: -16.461
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -15.310
flat angles P-C4'-P energy: -10.476
tors. eta vs tors. theta energy: -12.660
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -192.823241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.823241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.038148 (E_RNA)
where:
Base-Base interactions energy: -128.229
where: short stacking energy: -48.305
Base-Backbone interact. energy: -1.072
local terms energy: -63.736732
where:
bonds (distance) C4'-P energy: -11.902
bonds (distance) P-C4' energy: -20.293
flat angles C4'-P-C4' energy: -9.048
flat angles P-C4'-P energy: -9.856
tors. eta vs tors. theta energy: -12.639
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -146.790428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.790428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.657110 (E_RNA)
where:
Base-Base interactions energy: -91.661
where: short stacking energy: -46.468
Base-Backbone interact. energy: -1.613
local terms energy: -60.382869
where:
bonds (distance) C4'-P energy: -10.936
bonds (distance) P-C4' energy: -15.108
flat angles C4'-P-C4' energy: -12.614
flat angles P-C4'-P energy: -10.477
tors. eta vs tors. theta energy: -11.248
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -270.314370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.314370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.797286 (E_RNA)
where:
Base-Base interactions energy: -180.918
where: short stacking energy: -90.587
Base-Backbone interact. energy: -0.001
local terms energy: -89.878639
where:
bonds (distance) C4'-P energy: -13.848
bonds (distance) P-C4' energy: -13.503
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -27.341
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: 2, replica: 4
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -234.551723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.551723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.718426 (E_RNA)
where:
Base-Base interactions energy: -158.488
where: short stacking energy: -69.718
Base-Backbone interact. energy: -0.236
local terms energy: -75.994734
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -13.828
flat angles C4'-P-C4' energy: -17.642
flat angles P-C4'-P energy: -11.641
tors. eta vs tors. theta energy: -16.195
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: 500
Temperature: 1.028571
Total energy: -215.510301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.510301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.775434 (E_RNA)
where:
Base-Base interactions energy: -152.138
where: short stacking energy: -61.346
Base-Backbone interact. energy: -0.188
local terms energy: -66.077999
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -15.362
flat angles C4'-P-C4' energy: -13.134
flat angles P-C4'-P energy: -10.730
tors. eta vs tors. theta energy: -10.609
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -216.741194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.741194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.384449 (E_RNA)
where:
Base-Base interactions energy: -140.957
where: short stacking energy: -60.236
Base-Backbone interact. energy: -0.567
local terms energy: -77.860975
where:
bonds (distance) C4'-P energy: -16.380
bonds (distance) P-C4' energy: -15.874
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -11.345
tors. eta vs tors. theta energy: -15.800
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -179.876718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.876718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.070824 (E_RNA)
where:
Base-Base interactions energy: -117.612
where: short stacking energy: -44.544
Base-Backbone interact. energy: -0.192
local terms energy: -63.313131
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -12.227
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -8.917
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -196.084311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.084311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.497807 (E_RNA)
where:
Base-Base interactions energy: -133.080
where: short stacking energy: -50.088
Base-Backbone interact. energy: 0.160
local terms energy: -63.578774
where:
bonds (distance) C4'-P energy: -13.118
bonds (distance) P-C4' energy: -8.708
flat angles C4'-P-C4' energy: -16.814
flat angles P-C4'-P energy: -10.485
tors. eta vs tors. theta energy: -14.454
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: 7, replica: 7
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -180.005006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.005006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.625029 (E_RNA)
where:
Base-Base interactions energy: -125.397
where: short stacking energy: -44.414
Base-Backbone interact. energy: 1.199
local terms energy: -57.392012
where:
bonds (distance) C4'-P energy: -12.186
bonds (distance) P-C4' energy: -11.031
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -8.794
tors. eta vs tors. theta energy: -12.745
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -138.145318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.145318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.022308 (E_RNA)
where:
Base-Base interactions energy: -97.345
where: short stacking energy: -47.661
Base-Backbone interact. energy: -0.142
local terms energy: -50.534715
where:
bonds (distance) C4'-P energy: -9.051
bonds (distance) P-C4' energy: -15.446
flat angles C4'-P-C4' energy: -9.790
flat angles P-C4'-P energy: -5.445
tors. eta vs tors. theta energy: -10.802
Dist. restrs. and SS energy: 9.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -263.648319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.648319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.650474 (E_RNA)
where:
Base-Base interactions energy: -177.002
where: short stacking energy: -83.902
Base-Backbone interact. energy: -0.000
local terms energy: -86.647783
where:
bonds (distance) C4'-P energy: -11.743
bonds (distance) P-C4' energy: -17.638
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -24.751
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -231.856663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.856663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.062021 (E_RNA)
where:
Base-Base interactions energy: -159.611
where: short stacking energy: -69.670
Base-Backbone interact. energy: 0.198
local terms energy: -72.648539
where:
bonds (distance) C4'-P energy: -11.583
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -15.282
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: 2
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -215.122392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.154574 (E_RNA)
where:
Base-Base interactions energy: -142.413
where: short stacking energy: -64.246
Base-Backbone interact. energy: -0.263
local terms energy: -73.916876
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -14.158
flat angles P-C4'-P energy: -8.456
tors. eta vs tors. theta energy: -18.567
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -210.912945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.912945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.417091 (E_RNA)
where:
Base-Base interactions energy: -147.079
where: short stacking energy: -60.049
Base-Backbone interact. energy: 0.443
local terms energy: -67.781489
where:
bonds (distance) C4'-P energy: -11.449
bonds (distance) P-C4' energy: -16.007
flat angles C4'-P-C4' energy: -16.053
flat angles P-C4'-P energy: -8.571
tors. eta vs tors. theta energy: -15.702
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -186.529151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.529151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.634043 (E_RNA)
where:
Base-Base interactions energy: -133.338
where: short stacking energy: -57.509
Base-Backbone interact. energy: -0.134
local terms energy: -55.429318
where:
bonds (distance) C4'-P energy: -11.947
bonds (distance) P-C4' energy: -6.822
flat angles C4'-P-C4' energy: -16.950
flat angles P-C4'-P energy: -4.323
tors. eta vs tors. theta energy: -15.388
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -178.253927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.253927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.200936 (E_RNA)
where:
Base-Base interactions energy: -122.736
where: short stacking energy: -51.893
Base-Backbone interact. energy: -0.778
local terms energy: -58.536082
where:
bonds (distance) C4'-P energy: -10.173
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -10.543
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -10.036
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -187.736120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.736120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.430152 (E_RNA)
where:
Base-Base interactions energy: -122.804
where: short stacking energy: -46.414
Base-Backbone interact. energy: -0.028
local terms energy: -65.597812
where:
bonds (distance) C4'-P energy: -12.244
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -10.504
flat angles P-C4'-P energy: -10.965
tors. eta vs tors. theta energy: -15.063
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: 8, replica: 3
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -127.884981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.884981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.940045 (E_RNA)
where:
Base-Base interactions energy: -79.286
where: short stacking energy: -33.294
Base-Backbone interact. energy: 0.030
local terms energy: -54.243660
where:
bonds (distance) C4'-P energy: -11.053
bonds (distance) P-C4' energy: -13.021
flat angles C4'-P-C4' energy: -16.855
flat angles P-C4'-P energy: -6.495
tors. eta vs tors. theta energy: -6.820
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1490971
moves confirmed later: 1618232
all moves confirmed: 3109203
percent of confirmed moves: 3.886504
current total energy: -245.967311
recalc. total energy: -245.967311
replica 4 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1645907
moves confirmed later: 1815423
all moves confirmed: 3461330
percent of confirmed moves: 4.326663
current total energy: -209.834441
recalc. total energy: -209.834441
replica 2 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1558198
moves confirmed later: 1711761
all moves confirmed: 3269959
percent of confirmed moves: 4.087449
current total energy: -188.837437
recalc. total energy: -188.837437
replica 8 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1598231
moves confirmed later: 1771373
all moves confirmed: 3369604
percent of confirmed moves: 4.212005
current total energy: -168.011816
recalc. total energy: -168.011816
replica 7 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1787660
moves confirmed later: 1997456
all moves confirmed: 3785116
percent of confirmed moves: 4.731395
current total energy: -166.609319
recalc. total energy: -166.609319
replica 5 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1588080
moves confirmed later: 1755961
all moves confirmed: 3344041
percent of confirmed moves: 4.180051
current total energy: -146.743807
recalc. total energy: -146.743807
replica 6 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1746697
moves confirmed later: 1948705
all moves confirmed: 3695402
percent of confirmed moves: 4.619252
current total energy: -148.647503
recalc. total energy: -148.647503
replica 3 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1989823
moves confirmed later: 2202286
all moves confirmed: 4192109
percent of confirmed moves: 5.240136
current total energy: -111.793509
recalc. total energy: -111.793509
Time of doing 800000 iterations: 140.340 seconds
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Naeim @ IIMCB Genesilico group | magnus @ Harvard
Naeim @ IIMCB Genesilico group | magnus @ Harvard