SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tb_Mut7_1-150-de31633e/inputs/seq.fa: 1
curr_seq: _GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUGUUGCAGUGGUUCCGCGAAGUUUGACGGUGAGCUAUACGCAGAUAUGCGCAUUAUGCUGCAUGACGGCGAUCCCUAACCCUACUAGCUUUCACGUAGUGCUGUUGGUGUGCAAUACACCAGCUGCAGCCCAGUCCGGUGCCUCUUGCG
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 150 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 755
n_atoms_counter: 755
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 150.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: -573.742008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.242008 (E_RNA)
where:
Base-Base interactions energy: -27.295
where: short stacking energy: -27.295
Base-Backbone interact. energy: -0.000
local terms energy: -583.947120
where:
bonds (distance) C4'-P energy: -145.737
bonds (distance) P-C4' energy: -135.092
flat angles C4'-P-C4' energy: -110.134
flat angles P-C4'-P energy: -125.981
tors. eta vs tors. theta energy: -67.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -726.759117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.759117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.259117 (E_RNA)
where:
Base-Base interactions energy: -316.604
where: short stacking energy: -315.915
Base-Backbone interact. energy: -0.065
local terms energy: -447.589668
where:
bonds (distance) C4'-P energy: -89.016
bonds (distance) P-C4' energy: -106.622
flat angles C4'-P-C4' energy: -107.059
flat angles P-C4'-P energy: -64.910
tors. eta vs tors. theta energy: -79.983
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -695.145810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.145810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.645810 (E_RNA)
where:
Base-Base interactions energy: -292.692
where: short stacking energy: -288.222
Base-Backbone interact. energy: -0.149
local terms energy: -439.804289
where:
bonds (distance) C4'-P energy: -94.318
bonds (distance) P-C4' energy: -102.581
flat angles C4'-P-C4' energy: -91.945
flat angles P-C4'-P energy: -74.080
tors. eta vs tors. theta energy: -76.881
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -632.430409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.430409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.930409 (E_RNA)
where:
Base-Base interactions energy: -271.884
where: short stacking energy: -271.884
Base-Backbone interact. energy: -0.104
local terms energy: -397.941951
where:
bonds (distance) C4'-P energy: -88.187
bonds (distance) P-C4' energy: -99.173
flat angles C4'-P-C4' energy: -88.836
flat angles P-C4'-P energy: -50.753
tors. eta vs tors. theta energy: -70.992
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -595.871940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.871940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.371940 (E_RNA)
where:
Base-Base interactions energy: -252.658
where: short stacking energy: -245.175
Base-Backbone interact. energy: 0.026
local terms energy: -380.739652
where:
bonds (distance) C4'-P energy: -84.716
bonds (distance) P-C4' energy: -87.610
flat angles C4'-P-C4' energy: -84.800
flat angles P-C4'-P energy: -69.559
tors. eta vs tors. theta energy: -54.055
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -577.471985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.471985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.971985 (E_RNA)
where:
Base-Base interactions energy: -37.280
where: short stacking energy: -37.280
Base-Backbone interact. energy: -0.000
local terms energy: -577.692192
where:
bonds (distance) C4'-P energy: -144.080
bonds (distance) P-C4' energy: -130.728
flat angles C4'-P-C4' energy: -109.613
flat angles P-C4'-P energy: -125.212
tors. eta vs tors. theta energy: -68.059
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -581.185041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.185041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.685041 (E_RNA)
where:
Base-Base interactions energy: -102.961
where: short stacking energy: -102.961
Base-Backbone interact. energy: -0.000
local terms energy: -515.723750
where:
bonds (distance) C4'-P energy: -108.199
bonds (distance) P-C4' energy: -110.270
flat angles C4'-P-C4' energy: -113.256
flat angles P-C4'-P energy: -112.244
tors. eta vs tors. theta energy: -71.754
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -580.638819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.638819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.138819 (E_RNA)
where:
Base-Base interactions energy: -44.246
where: short stacking energy: -44.246
Base-Backbone interact. energy: -0.000
local terms energy: -573.892498
where:
bonds (distance) C4'-P energy: -142.640
bonds (distance) P-C4' energy: -127.397
flat angles C4'-P-C4' energy: -111.080
flat angles P-C4'-P energy: -124.225
tors. eta vs tors. theta energy: -68.549
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -578.438555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.438555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.938555 (E_RNA)
where:
Base-Base interactions energy: -45.630
where: short stacking energy: -45.630
Base-Backbone interact. energy: -0.000
local terms energy: -570.308377
where:
bonds (distance) C4'-P energy: -140.703
bonds (distance) P-C4' energy: -126.615
flat angles C4'-P-C4' energy: -110.763
flat angles P-C4'-P energy: -123.819
tors. eta vs tors. theta energy: -68.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -581.586796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.586796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.086796 (E_RNA)
where:
Base-Base interactions energy: -55.895
where: short stacking energy: -55.895
Base-Backbone interact. energy: -0.000
local terms energy: -563.191995
where:
bonds (distance) C4'-P energy: -139.019
bonds (distance) P-C4' energy: -123.505
flat angles C4'-P-C4' energy: -109.724
flat angles P-C4'-P energy: -122.519
tors. eta vs tors. theta energy: -68.425
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -581.821374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.821374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.321374 (E_RNA)
where:
Base-Base interactions energy: -45.446
where: short stacking energy: -45.446
Base-Backbone interact. energy: -0.000
local terms energy: -573.874832
where:
bonds (distance) C4'-P energy: -142.640
bonds (distance) P-C4' energy: -127.397
flat angles C4'-P-C4' energy: -111.257
flat angles P-C4'-P energy: -124.074
tors. eta vs tors. theta energy: -68.506
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -736.253918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.753918 (E_RNA)
where:
Base-Base interactions energy: -361.031
where: short stacking energy: -348.477
Base-Backbone interact. energy: -0.499
local terms energy: -412.223752
where:
bonds (distance) C4'-P energy: -89.763
bonds (distance) P-C4' energy: -97.839
flat angles C4'-P-C4' energy: -92.048
flat angles P-C4'-P energy: -52.240
tors. eta vs tors. theta energy: -80.333
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -715.585439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.585439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.085439 (E_RNA)
where:
Base-Base interactions energy: -360.603
where: short stacking energy: -272.701
Base-Backbone interact. energy: -0.810
local terms energy: -391.671916
where:
bonds (distance) C4'-P energy: -91.861
bonds (distance) P-C4' energy: -101.287
flat angles C4'-P-C4' energy: -95.052
flat angles P-C4'-P energy: -50.818
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -636.122717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.122717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.622717 (E_RNA)
where:
Base-Base interactions energy: -268.185
where: short stacking energy: -259.515
Base-Backbone interact. energy: 0.369
local terms energy: -405.807434
where:
bonds (distance) C4'-P energy: -101.399
bonds (distance) P-C4' energy: -80.545
flat angles C4'-P-C4' energy: -95.056
flat angles P-C4'-P energy: -65.560
tors. eta vs tors. theta energy: -63.247
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -621.123500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.123500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.623500 (E_RNA)
where:
Base-Base interactions energy: -273.338
where: short stacking energy: -261.090
Base-Backbone interact. energy: 0.719
local terms energy: -386.004558
where:
bonds (distance) C4'-P energy: -90.766
bonds (distance) P-C4' energy: -88.480
flat angles C4'-P-C4' energy: -93.302
flat angles P-C4'-P energy: -52.385
tors. eta vs tors. theta energy: -61.071
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -532.075555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.075555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.575555 (E_RNA)
where:
Base-Base interactions energy: -229.240
where: short stacking energy: -193.169
Base-Backbone interact. energy: -0.304
local terms energy: -340.032062
where:
bonds (distance) C4'-P energy: -79.149
bonds (distance) P-C4' energy: -87.652
flat angles C4'-P-C4' energy: -87.263
flat angles P-C4'-P energy: -68.089
tors. eta vs tors. theta energy: -17.880
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -535.108117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.108117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.608117 (E_RNA)
where:
Base-Base interactions energy: -263.187
where: short stacking energy: -201.593
Base-Backbone interact. energy: -0.328
local terms energy: -309.092853
where:
bonds (distance) C4'-P energy: -81.213
bonds (distance) P-C4' energy: -72.574
flat angles C4'-P-C4' energy: -76.499
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -31.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -450.461229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.461229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.961229 (E_RNA)
where:
Base-Base interactions energy: -190.082
where: short stacking energy: -147.793
Base-Backbone interact. energy: -2.063
local terms energy: -295.815778
where:
bonds (distance) C4'-P energy: -86.129
bonds (distance) P-C4' energy: -85.636
flat angles C4'-P-C4' energy: -80.154
flat angles P-C4'-P energy: -39.470
tors. eta vs tors. theta energy: -4.426
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -411.511847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.511847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.011847 (E_RNA)
where:
Base-Base interactions energy: -180.629
where: short stacking energy: -157.267
Base-Backbone interact. energy: -1.790
local terms energy: -266.592334
where:
bonds (distance) C4'-P energy: -63.514
bonds (distance) P-C4' energy: -85.855
flat angles C4'-P-C4' energy: -60.096
flat angles P-C4'-P energy: -41.505
tors. eta vs tors. theta energy: -15.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -369.456802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.456802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.956802 (E_RNA)
where:
Base-Base interactions energy: -139.055
where: short stacking energy: -138.274
Base-Backbone interact. energy: -0.538
local terms energy: -267.364081
where:
bonds (distance) C4'-P energy: -78.142
bonds (distance) P-C4' energy: -73.751
flat angles C4'-P-C4' energy: -66.311
flat angles P-C4'-P energy: -41.593
tors. eta vs tors. theta energy: -7.567
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -354.119860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.119860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.619860 (E_RNA)
where:
Base-Base interactions energy: -146.324
where: short stacking energy: -107.549
Base-Backbone interact. energy: 4.988
local terms energy: -250.284232
where:
bonds (distance) C4'-P energy: -91.047
bonds (distance) P-C4' energy: -75.692
flat angles C4'-P-C4' energy: -66.062
flat angles P-C4'-P energy: -41.019
tors. eta vs tors. theta energy: 23.537
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -754.849834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.849834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.349834 (E_RNA)
where:
Base-Base interactions energy: -373.084
where: short stacking energy: -347.441
Base-Backbone interact. energy: -0.714
local terms energy: -418.551094
where:
bonds (distance) C4'-P energy: -82.593
bonds (distance) P-C4' energy: -95.458
flat angles C4'-P-C4' energy: -98.668
flat angles P-C4'-P energy: -61.548
tors. eta vs tors. theta energy: -80.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -837.892559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.392559 (E_RNA)
where:
Base-Base interactions energy: -478.046
where: short stacking energy: -344.647
Base-Backbone interact. energy: -1.421
local terms energy: -395.925449
where:
bonds (distance) C4'-P energy: -93.115
bonds (distance) P-C4' energy: -93.379
flat angles C4'-P-C4' energy: -83.146
flat angles P-C4'-P energy: -53.409
tors. eta vs tors. theta energy: -72.877
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -671.527997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.527997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.027997 (E_RNA)
where:
Base-Base interactions energy: -330.868
where: short stacking energy: -280.853
Base-Backbone interact. energy: -1.253
local terms energy: -376.907130
where:
bonds (distance) C4'-P energy: -100.293
bonds (distance) P-C4' energy: -95.170
flat angles C4'-P-C4' energy: -79.920
flat angles P-C4'-P energy: -53.490
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -686.765358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.765358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.265358 (E_RNA)
where:
Base-Base interactions energy: -368.165
where: short stacking energy: -250.873
Base-Backbone interact. energy: 0.018
local terms energy: -356.118831
where:
bonds (distance) C4'-P energy: -83.310
bonds (distance) P-C4' energy: -88.495
flat angles C4'-P-C4' energy: -80.589
flat angles P-C4'-P energy: -58.622
tors. eta vs tors. theta energy: -45.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -634.630033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.630033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.130033 (E_RNA)
where:
Base-Base interactions energy: -332.455
where: short stacking energy: -221.552
Base-Backbone interact. energy: -0.161
local terms energy: -339.513812
where:
bonds (distance) C4'-P energy: -87.037
bonds (distance) P-C4' energy: -93.806
flat angles C4'-P-C4' energy: -71.733
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -38.461
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -514.586367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.586367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.086367 (E_RNA)
where:
Base-Base interactions energy: -246.687
where: short stacking energy: -189.811
Base-Backbone interact. energy: -1.748
local terms energy: -303.651149
where:
bonds (distance) C4'-P energy: -67.938
bonds (distance) P-C4' energy: -81.046
flat angles C4'-P-C4' energy: -80.799
flat angles P-C4'-P energy: -51.662
tors. eta vs tors. theta energy: -22.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -444.425416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.925416 (E_RNA)
where:
Base-Base interactions energy: -195.394
where: short stacking energy: -165.743
Base-Backbone interact. energy: -0.814
local terms energy: -285.717387
where:
bonds (distance) C4'-P energy: -82.120
bonds (distance) P-C4' energy: -80.577
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -50.338
tors. eta vs tors. theta energy: -1.470
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -418.098632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.098632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.598632 (E_RNA)
where:
Base-Base interactions energy: -182.021
where: short stacking energy: -152.566
Base-Backbone interact. energy: -0.959
local terms energy: -272.618297
where:
bonds (distance) C4'-P energy: -80.036
bonds (distance) P-C4' energy: -86.759
flat angles C4'-P-C4' energy: -61.624
flat angles P-C4'-P energy: -35.774
tors. eta vs tors. theta energy: -8.425
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -381.446868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.446868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.946868 (E_RNA)
where:
Base-Base interactions energy: -140.818
where: short stacking energy: -115.774
Base-Backbone interact. energy: 2.163
local terms energy: -280.291530
where:
bonds (distance) C4'-P energy: -72.233
bonds (distance) P-C4' energy: -90.123
flat angles C4'-P-C4' energy: -77.132
flat angles P-C4'-P energy: -40.887
tors. eta vs tors. theta energy: 0.083
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -352.210413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.210413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.710413 (E_RNA)
where:
Base-Base interactions energy: -140.757
where: short stacking energy: -116.075
Base-Backbone interact. energy: -2.002
local terms energy: -246.951306
where:
bonds (distance) C4'-P energy: -75.380
bonds (distance) P-C4' energy: -87.772
flat angles C4'-P-C4' energy: -64.050
flat angles P-C4'-P energy: -38.211
tors. eta vs tors. theta energy: 18.462
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (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: -791.017445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.017445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.517445 (E_RNA)
where:
Base-Base interactions energy: -377.956
where: short stacking energy: -356.885
Base-Backbone interact. energy: -0.594
local terms energy: -449.967509
where:
bonds (distance) C4'-P energy: -91.341
bonds (distance) P-C4' energy: -89.006
flat angles C4'-P-C4' energy: -107.524
flat angles P-C4'-P energy: -65.217
tors. eta vs tors. theta energy: -96.879
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -891.103237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.103237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.603237 (E_RNA)
where:
Base-Base interactions energy: -503.644
where: short stacking energy: -329.277
Base-Backbone interact. energy: -1.187
local terms energy: -423.771815
where:
bonds (distance) C4'-P energy: -90.116
bonds (distance) P-C4' energy: -91.925
flat angles C4'-P-C4' energy: -100.019
flat angles P-C4'-P energy: -65.768
tors. eta vs tors. theta energy: -75.944
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -714.665435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.665435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.165435 (E_RNA)
where:
Base-Base interactions energy: -343.395
where: short stacking energy: -279.451
Base-Backbone interact. energy: -0.695
local terms energy: -408.074864
where:
bonds (distance) C4'-P energy: -86.030
bonds (distance) P-C4' energy: -94.321
flat angles C4'-P-C4' energy: -100.593
flat angles P-C4'-P energy: -59.346
tors. eta vs tors. theta energy: -67.785
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -723.007099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.507099 (E_RNA)
where:
Base-Base interactions energy: -398.564
where: short stacking energy: -254.996
Base-Backbone interact. energy: -0.680
local terms energy: -361.263512
where:
bonds (distance) C4'-P energy: -80.927
bonds (distance) P-C4' energy: -91.323
flat angles C4'-P-C4' energy: -91.371
flat angles P-C4'-P energy: -46.557
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -780.788750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.788750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.288750 (E_RNA)
where:
Base-Base interactions energy: -477.442
where: short stacking energy: -261.987
Base-Backbone interact. energy: 0.970
local terms energy: -341.816871
where:
bonds (distance) C4'-P energy: -91.001
bonds (distance) P-C4' energy: -74.862
flat angles C4'-P-C4' energy: -89.144
flat angles P-C4'-P energy: -49.250
tors. eta vs tors. theta energy: -37.560
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -587.030505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.030505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.530505 (E_RNA)
where:
Base-Base interactions energy: -299.599
where: short stacking energy: -223.878
Base-Backbone interact. energy: -0.178
local terms energy: -324.753897
where:
bonds (distance) C4'-P energy: -69.809
bonds (distance) P-C4' energy: -78.155
flat angles C4'-P-C4' energy: -81.992
flat angles P-C4'-P energy: -58.342
tors. eta vs tors. theta energy: -36.457
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -452.404322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.404322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.904322 (E_RNA)
where:
Base-Base interactions energy: -201.764
where: short stacking energy: -159.803
Base-Backbone interact. energy: -1.417
local terms energy: -286.723208
where:
bonds (distance) C4'-P energy: -88.171
bonds (distance) P-C4' energy: -80.523
flat angles C4'-P-C4' energy: -75.034
flat angles P-C4'-P energy: -50.868
tors. eta vs tors. theta energy: 7.873
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -422.179303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.179303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.679303 (E_RNA)
where:
Base-Base interactions energy: -184.333
where: short stacking energy: -172.298
Base-Backbone interact. energy: 0.722
local terms energy: -276.068505
where:
bonds (distance) C4'-P energy: -79.106
bonds (distance) P-C4' energy: -96.890
flat angles C4'-P-C4' energy: -69.876
flat angles P-C4'-P energy: -35.472
tors. eta vs tors. theta energy: 5.276
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -385.518202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.518202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.018202 (E_RNA)
where:
Base-Base interactions energy: -141.442
where: short stacking energy: -117.774
Base-Backbone interact. energy: -1.003
local terms energy: -280.573019
where:
bonds (distance) C4'-P energy: -78.605
bonds (distance) P-C4' energy: -92.929
flat angles C4'-P-C4' energy: -65.302
flat angles P-C4'-P energy: -43.334
tors. eta vs tors. theta energy: -0.404
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -353.947913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.947913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.447913 (E_RNA)
where:
Base-Base interactions energy: -135.819
where: short stacking energy: -111.640
Base-Backbone interact. energy: -0.705
local terms energy: -254.923632
where:
bonds (distance) C4'-P energy: -77.345
bonds (distance) P-C4' energy: -84.810
flat angles C4'-P-C4' energy: -58.671
flat angles P-C4'-P energy: -39.733
tors. eta vs tors. theta energy: 5.635
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -972.292983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.792983 (E_RNA)
where:
Base-Base interactions energy: -588.847
where: short stacking energy: -339.550
Base-Backbone interact. energy: -0.894
local terms energy: -420.051964
where:
bonds (distance) C4'-P energy: -95.034
bonds (distance) P-C4' energy: -99.607
flat angles C4'-P-C4' energy: -88.937
flat angles P-C4'-P energy: -58.240
tors. eta vs tors. theta energy: -78.234
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -730.588215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.088215 (E_RNA)
where:
Base-Base interactions energy: -353.393
where: short stacking energy: -338.414
Base-Backbone interact. energy: 4.217
local terms energy: -418.912967
where:
bonds (distance) C4'-P energy: -89.857
bonds (distance) P-C4' energy: -95.175
flat angles C4'-P-C4' energy: -91.224
flat angles P-C4'-P energy: -66.075
tors. eta vs tors. theta energy: -76.582
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -786.769090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.769090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.269090 (E_RNA)
where:
Base-Base interactions energy: -418.655
where: short stacking energy: -316.880
Base-Backbone interact. energy: -1.469
local terms energy: -404.144799
where:
bonds (distance) C4'-P energy: -86.496
bonds (distance) P-C4' energy: -96.320
flat angles C4'-P-C4' energy: -96.514
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -70.121
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -701.210725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.210725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.710725 (E_RNA)
where:
Base-Base interactions energy: -362.913
where: short stacking energy: -239.275
Base-Backbone interact. energy: 0.854
local terms energy: -376.651870
where:
bonds (distance) C4'-P energy: -82.642
bonds (distance) P-C4' energy: -98.365
flat angles C4'-P-C4' energy: -80.320
flat angles P-C4'-P energy: -62.465
tors. eta vs tors. theta energy: -52.861
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -765.925261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.925261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.425261 (E_RNA)
where:
Base-Base interactions energy: -413.568
where: short stacking energy: -228.745
Base-Backbone interact. energy: -1.969
local terms energy: -387.888385
where:
bonds (distance) C4'-P energy: -91.478
bonds (distance) P-C4' energy: -100.389
flat angles C4'-P-C4' energy: -86.296
flat angles P-C4'-P energy: -55.654
tors. eta vs tors. theta energy: -54.071
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -604.582997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.582997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.082997 (E_RNA)
where:
Base-Base interactions energy: -301.590
where: short stacking energy: -199.576
Base-Backbone interact. energy: -0.493
local terms energy: -340.000802
where:
bonds (distance) C4'-P energy: -84.784
bonds (distance) P-C4' energy: -89.086
flat angles C4'-P-C4' energy: -79.095
flat angles P-C4'-P energy: -51.511
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -541.987236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.987236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.487236 (E_RNA)
where:
Base-Base interactions energy: -263.247
where: short stacking energy: -168.999
Base-Backbone interact. energy: -1.663
local terms energy: -314.577588
where:
bonds (distance) C4'-P energy: -86.757
bonds (distance) P-C4' energy: -93.223
flat angles C4'-P-C4' energy: -71.568
flat angles P-C4'-P energy: -53.647
tors. eta vs tors. theta energy: -9.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -396.027366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.027366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.527366 (E_RNA)
where:
Base-Base interactions energy: -225.177
where: short stacking energy: -147.261
Base-Backbone interact. energy: 3.981
local terms energy: -212.331810
where:
bonds (distance) C4'-P energy: -65.325
bonds (distance) P-C4' energy: -70.365
flat angles C4'-P-C4' energy: -42.297
flat angles P-C4'-P energy: -35.434
tors. eta vs tors. theta energy: 1.089
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -387.386139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.386139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.886139 (E_RNA)
where:
Base-Base interactions energy: -154.967
where: short stacking energy: -131.937
Base-Backbone interact. energy: -0.928
local terms energy: -268.991338
where:
bonds (distance) C4'-P energy: -80.888
bonds (distance) P-C4' energy: -86.991
flat angles C4'-P-C4' energy: -70.906
flat angles P-C4'-P energy: -31.442
tors. eta vs tors. theta energy: 1.236
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -361.985991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.985991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.485991 (E_RNA)
where:
Base-Base interactions energy: -143.603
where: short stacking energy: -139.689
Base-Backbone interact. energy: 0.816
local terms energy: -256.698956
where:
bonds (distance) C4'-P energy: -86.666
bonds (distance) P-C4' energy: -75.230
flat angles C4'-P-C4' energy: -67.734
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: 9.512
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1007.105751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.105751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.605751 (E_RNA)
where:
Base-Base interactions energy: -585.018
where: short stacking energy: -353.134
Base-Backbone interact. energy: 2.067
local terms energy: -461.654719
where:
bonds (distance) C4'-P energy: -98.057
bonds (distance) P-C4' energy: -109.622
flat angles C4'-P-C4' energy: -90.630
flat angles P-C4'-P energy: -67.523
tors. eta vs tors. theta energy: -95.822
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -775.806214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.806214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.306214 (E_RNA)
where:
Base-Base interactions energy: -408.390
where: short stacking energy: -306.448
Base-Backbone interact. energy: -0.216
local terms energy: -404.700331
where:
bonds (distance) C4'-P energy: -82.601
bonds (distance) P-C4' energy: -92.261
flat angles C4'-P-C4' energy: -90.371
flat angles P-C4'-P energy: -66.006
tors. eta vs tors. theta energy: -73.461
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -779.495969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.495969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.995969 (E_RNA)
where:
Base-Base interactions energy: -432.924
where: short stacking energy: -284.172
Base-Backbone interact. energy: -1.105
local terms energy: -382.967596
where:
bonds (distance) C4'-P energy: -86.924
bonds (distance) P-C4' energy: -91.523
flat angles C4'-P-C4' energy: -84.300
flat angles P-C4'-P energy: -61.131
tors. eta vs tors. theta energy: -59.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -854.864600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.864600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.364600 (E_RNA)
where:
Base-Base interactions energy: -519.184
where: short stacking energy: -316.334
Base-Backbone interact. energy: -2.134
local terms energy: -371.046612
where:
bonds (distance) C4'-P energy: -83.580
bonds (distance) P-C4' energy: -78.648
flat angles C4'-P-C4' energy: -84.616
flat angles P-C4'-P energy: -54.115
tors. eta vs tors. theta energy: -70.089
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -716.752796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.252796 (E_RNA)
where:
Base-Base interactions energy: -413.908
where: short stacking energy: -264.190
Base-Backbone interact. energy: -0.997
local terms energy: -339.347754
where:
bonds (distance) C4'-P energy: -83.963
bonds (distance) P-C4' energy: -74.781
flat angles C4'-P-C4' energy: -78.796
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -52.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -661.317367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.817367 (E_RNA)
where:
Base-Base interactions energy: -375.141
where: short stacking energy: -231.966
Base-Backbone interact. energy: 1.593
local terms energy: -325.269967
where:
bonds (distance) C4'-P energy: -85.975
bonds (distance) P-C4' energy: -76.343
flat angles C4'-P-C4' energy: -72.682
flat angles P-C4'-P energy: -42.845
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -595.787948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.787948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.287948 (E_RNA)
where:
Base-Base interactions energy: -326.792
where: short stacking energy: -183.008
Base-Backbone interact. energy: -1.109
local terms energy: -305.386729
where:
bonds (distance) C4'-P energy: -70.114
bonds (distance) P-C4' energy: -75.085
flat angles C4'-P-C4' energy: -81.267
flat angles P-C4'-P energy: -62.245
tors. eta vs tors. theta energy: -16.675
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -452.771383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.271383 (E_RNA)
where:
Base-Base interactions energy: -210.861
where: short stacking energy: -124.420
Base-Backbone interact. energy: -2.412
local terms energy: -276.998605
where:
bonds (distance) C4'-P energy: -78.207
bonds (distance) P-C4' energy: -80.596
flat angles C4'-P-C4' energy: -77.878
flat angles P-C4'-P energy: -37.195
tors. eta vs tors. theta energy: -3.123
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -382.424855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.924855 (E_RNA)
where:
Base-Base interactions energy: -138.180
where: short stacking energy: -132.156
Base-Backbone interact. energy: -1.270
local terms energy: -280.475162
where:
bonds (distance) C4'-P energy: -78.945
bonds (distance) P-C4' energy: -83.974
flat angles C4'-P-C4' energy: -75.351
flat angles P-C4'-P energy: -40.418
tors. eta vs tors. theta energy: -1.787
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -324.595426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.595426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.095426 (E_RNA)
where:
Base-Base interactions energy: -114.679
where: short stacking energy: -83.719
Base-Backbone interact. energy: 1.631
local terms energy: -249.047741
where:
bonds (distance) C4'-P energy: -80.721
bonds (distance) P-C4' energy: -93.477
flat angles C4'-P-C4' energy: -67.824
flat angles P-C4'-P energy: -31.086
tors. eta vs tors. theta energy: 24.060
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1028.071531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.571531 (E_RNA)
where:
Base-Base interactions energy: -634.220
where: short stacking energy: -355.514
Base-Backbone interact. energy: -0.971
local terms energy: -430.380116
where:
bonds (distance) C4'-P energy: -89.690
bonds (distance) P-C4' energy: -104.874
flat angles C4'-P-C4' energy: -88.028
flat angles P-C4'-P energy: -57.395
tors. eta vs tors. theta energy: -90.393
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -809.535419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.535419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.035419 (E_RNA)
where:
Base-Base interactions energy: -450.411
where: short stacking energy: -297.192
Base-Backbone interact. energy: -0.754
local terms energy: -395.869885
where:
bonds (distance) C4'-P energy: -92.149
bonds (distance) P-C4' energy: -83.598
flat angles C4'-P-C4' energy: -95.035
flat angles P-C4'-P energy: -58.038
tors. eta vs tors. theta energy: -67.049
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1014.990383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.990383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.490383 (E_RNA)
where:
Base-Base interactions energy: -628.171
where: short stacking energy: -322.326
Base-Backbone interact. energy: -1.638
local terms energy: -422.680781
where:
bonds (distance) C4'-P energy: -85.516
bonds (distance) P-C4' energy: -99.111
flat angles C4'-P-C4' energy: -86.054
flat angles P-C4'-P energy: -72.694
tors. eta vs tors. theta energy: -79.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -721.802872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.802872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.302872 (E_RNA)
where:
Base-Base interactions energy: -396.251
where: short stacking energy: -244.748
Base-Backbone interact. energy: 0.316
local terms energy: -363.367398
where:
bonds (distance) C4'-P energy: -85.999
bonds (distance) P-C4' energy: -94.391
flat angles C4'-P-C4' energy: -109.588
flat angles P-C4'-P energy: -43.658
tors. eta vs tors. theta energy: -29.731
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -780.460093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.460093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.960093 (E_RNA)
where:
Base-Base interactions energy: -456.154
where: short stacking energy: -261.519
Base-Backbone interact. energy: -1.022
local terms energy: -360.784223
where:
bonds (distance) C4'-P energy: -87.609
bonds (distance) P-C4' energy: -76.215
flat angles C4'-P-C4' energy: -79.241
flat angles P-C4'-P energy: -61.795
tors. eta vs tors. theta energy: -55.924
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -663.578452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.578452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.078452 (E_RNA)
where:
Base-Base interactions energy: -377.769
where: short stacking energy: -204.644
Base-Backbone interact. energy: 2.158
local terms energy: -325.466724
where:
bonds (distance) C4'-P energy: -75.114
bonds (distance) P-C4' energy: -89.542
flat angles C4'-P-C4' energy: -77.009
flat angles P-C4'-P energy: -45.178
tors. eta vs tors. theta energy: -38.624
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -608.129670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.129670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.629670 (E_RNA)
where:
Base-Base interactions energy: -321.959
where: short stacking energy: -175.173
Base-Backbone interact. energy: -1.958
local terms energy: -321.712625
where:
bonds (distance) C4'-P energy: -78.468
bonds (distance) P-C4' energy: -88.734
flat angles C4'-P-C4' energy: -82.267
flat angles P-C4'-P energy: -60.523
tors. eta vs tors. theta energy: -11.721
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -473.242480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.242480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.742480 (E_RNA)
where:
Base-Base interactions energy: -227.680
where: short stacking energy: -140.924
Base-Backbone interact. energy: -0.779
local terms energy: -282.283688
where:
bonds (distance) C4'-P energy: -78.061
bonds (distance) P-C4' energy: -83.633
flat angles C4'-P-C4' energy: -68.883
flat angles P-C4'-P energy: -53.697
tors. eta vs tors. theta energy: 1.991
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -424.074561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.574561 (E_RNA)
where:
Base-Base interactions energy: -206.372
where: short stacking energy: -142.872
Base-Backbone interact. energy: 0.102
local terms energy: -255.304545
where:
bonds (distance) C4'-P energy: -75.738
bonds (distance) P-C4' energy: -80.522
flat angles C4'-P-C4' energy: -55.718
flat angles P-C4'-P energy: -37.945
tors. eta vs tors. theta energy: -5.383
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -392.667057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.167057 (E_RNA)
where:
Base-Base interactions energy: -166.899
where: short stacking energy: -118.719
Base-Backbone interact. energy: 1.769
local terms energy: -265.037020
where:
bonds (distance) C4'-P energy: -65.881
bonds (distance) P-C4' energy: -97.139
flat angles C4'-P-C4' energy: -65.745
flat angles P-C4'-P energy: -45.914
tors. eta vs tors. theta energy: 9.642
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1050.878659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.878659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.378659 (E_RNA)
where:
Base-Base interactions energy: -643.192
where: short stacking energy: -350.085
Base-Backbone interact. energy: -1.563
local terms energy: -443.623181
where:
bonds (distance) C4'-P energy: -110.275
bonds (distance) P-C4' energy: -98.580
flat angles C4'-P-C4' energy: -94.427
flat angles P-C4'-P energy: -63.218
tors. eta vs tors. theta energy: -77.124
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1139.992063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.492063 (E_RNA)
where:
Base-Base interactions energy: -729.223
where: short stacking energy: -356.255
Base-Backbone interact. energy: 1.562
local terms energy: -449.831262
where:
bonds (distance) C4'-P energy: -98.351
bonds (distance) P-C4' energy: -89.917
flat angles C4'-P-C4' energy: -105.029
flat angles P-C4'-P energy: -61.805
tors. eta vs tors. theta energy: -94.730
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -832.021956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.021956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.521956 (E_RNA)
where:
Base-Base interactions energy: -499.144
where: short stacking energy: -301.699
Base-Backbone interact. energy: 0.477
local terms energy: -370.854261
where:
bonds (distance) C4'-P energy: -86.402
bonds (distance) P-C4' energy: -85.164
flat angles C4'-P-C4' energy: -93.126
flat angles P-C4'-P energy: -47.868
tors. eta vs tors. theta energy: -58.295
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -847.101557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.101557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.601557 (E_RNA)
where:
Base-Base interactions energy: -492.047
where: short stacking energy: -290.160
Base-Backbone interact. energy: -0.270
local terms energy: -392.283831
where:
bonds (distance) C4'-P energy: -76.708
bonds (distance) P-C4' energy: -91.015
flat angles C4'-P-C4' energy: -89.340
flat angles P-C4'-P energy: -59.593
tors. eta vs tors. theta energy: -75.627
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -702.771831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.271831 (E_RNA)
where:
Base-Base interactions energy: -390.904
where: short stacking energy: -223.953
Base-Backbone interact. energy: -1.184
local terms energy: -348.183503
where:
bonds (distance) C4'-P energy: -80.413
bonds (distance) P-C4' energy: -82.342
flat angles C4'-P-C4' energy: -85.655
flat angles P-C4'-P energy: -46.857
tors. eta vs tors. theta energy: -52.918
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -708.092740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.092740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.592740 (E_RNA)
where:
Base-Base interactions energy: -417.197
where: short stacking energy: -221.320
Base-Backbone interact. energy: -0.986
local terms energy: -327.410706
where:
bonds (distance) C4'-P energy: -77.448
bonds (distance) P-C4' energy: -86.223
flat angles C4'-P-C4' energy: -75.609
flat angles P-C4'-P energy: -62.702
tors. eta vs tors. theta energy: -25.428
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -599.392359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.392359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.892359 (E_RNA)
where:
Base-Base interactions energy: -333.314
where: short stacking energy: -178.638
Base-Backbone interact. energy: -1.089
local terms energy: -302.488780
where:
bonds (distance) C4'-P energy: -80.236
bonds (distance) P-C4' energy: -78.600
flat angles C4'-P-C4' energy: -72.288
flat angles P-C4'-P energy: -42.698
tors. eta vs tors. theta energy: -28.666
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -504.496516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.496516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.996516 (E_RNA)
where:
Base-Base interactions energy: -267.196
where: short stacking energy: -171.863
Base-Backbone interact. energy: -1.999
local terms energy: -272.801450
where:
bonds (distance) C4'-P energy: -77.558
bonds (distance) P-C4' energy: -86.797
flat angles C4'-P-C4' energy: -59.421
flat angles P-C4'-P energy: -39.380
tors. eta vs tors. theta energy: -9.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -477.636414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.136414 (E_RNA)
where:
Base-Base interactions energy: -217.453
where: short stacking energy: -137.645
Base-Backbone interact. energy: 1.452
local terms energy: -299.135508
where:
bonds (distance) C4'-P energy: -77.459
bonds (distance) P-C4' energy: -75.494
flat angles C4'-P-C4' energy: -72.607
flat angles P-C4'-P energy: -62.923
tors. eta vs tors. theta energy: -10.651
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -338.021644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.021644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.521644 (E_RNA)
where:
Base-Base interactions energy: -142.017
where: short stacking energy: -110.698
Base-Backbone interact. energy: 4.497
local terms energy: -238.002228
where:
bonds (distance) C4'-P energy: -82.738
bonds (distance) P-C4' energy: -82.774
flat angles C4'-P-C4' energy: -47.975
flat angles P-C4'-P energy: -37.019
tors. eta vs tors. theta energy: 12.503
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1227.976947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.976947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.476947 (E_RNA)
where:
Base-Base interactions energy: -842.901
where: short stacking energy: -384.869
Base-Backbone interact. energy: -1.809
local terms energy: -420.767199
where:
bonds (distance) C4'-P energy: -94.337
bonds (distance) P-C4' energy: -99.737
flat angles C4'-P-C4' energy: -86.882
flat angles P-C4'-P energy: -63.195
tors. eta vs tors. theta energy: -76.617
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -972.480847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.980847 (E_RNA)
where:
Base-Base interactions energy: -575.755
where: short stacking energy: -327.236
Base-Backbone interact. energy: -3.017
local terms energy: -431.208531
where:
bonds (distance) C4'-P energy: -93.372
bonds (distance) P-C4' energy: -91.786
flat angles C4'-P-C4' energy: -98.349
flat angles P-C4'-P energy: -70.038
tors. eta vs tors. theta energy: -77.663
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -859.218289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.218289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.718289 (E_RNA)
where:
Base-Base interactions energy: -492.070
where: short stacking energy: -312.785
Base-Backbone interact. energy: -2.410
local terms energy: -402.238894
where:
bonds (distance) C4'-P energy: -87.422
bonds (distance) P-C4' energy: -96.984
flat angles C4'-P-C4' energy: -102.400
flat angles P-C4'-P energy: -56.001
tors. eta vs tors. theta energy: -59.432
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -889.015918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.015918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.515918 (E_RNA)
where:
Base-Base interactions energy: -566.768
where: short stacking energy: -289.960
Base-Backbone interact. energy: 0.268
local terms energy: -360.016562
where:
bonds (distance) C4'-P energy: -89.680
bonds (distance) P-C4' energy: -87.825
flat angles C4'-P-C4' energy: -90.123
flat angles P-C4'-P energy: -36.565
tors. eta vs tors. theta energy: -55.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -810.429808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.929808 (E_RNA)
where:
Base-Base interactions energy: -474.522
where: short stacking energy: -247.655
Base-Backbone interact. energy: -4.266
local terms energy: -369.141779
where:
bonds (distance) C4'-P energy: -83.281
bonds (distance) P-C4' energy: -95.102
flat angles C4'-P-C4' energy: -83.975
flat angles P-C4'-P energy: -50.610
tors. eta vs tors. theta energy: -56.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -659.730378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.730378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.230378 (E_RNA)
where:
Base-Base interactions energy: -351.005
where: short stacking energy: -223.311
Base-Backbone interact. energy: -1.708
local terms energy: -344.517123
where:
bonds (distance) C4'-P energy: -79.582
bonds (distance) P-C4' energy: -86.491
flat angles C4'-P-C4' energy: -92.311
flat angles P-C4'-P energy: -58.271
tors. eta vs tors. theta energy: -27.862
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -556.845697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.845697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.345697 (E_RNA)
where:
Base-Base interactions energy: -291.967
where: short stacking energy: -186.577
Base-Backbone interact. energy: -1.213
local terms energy: -301.165365
where:
bonds (distance) C4'-P energy: -61.478
bonds (distance) P-C4' energy: -93.584
flat angles C4'-P-C4' energy: -66.864
flat angles P-C4'-P energy: -58.850
tors. eta vs tors. theta energy: -20.390
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -531.619211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.119211 (E_RNA)
where:
Base-Base interactions energy: -305.678
where: short stacking energy: -182.599
Base-Backbone interact. energy: 1.462
local terms energy: -264.903618
where:
bonds (distance) C4'-P energy: -76.765
bonds (distance) P-C4' energy: -79.561
flat angles C4'-P-C4' energy: -60.053
flat angles P-C4'-P energy: -49.092
tors. eta vs tors. theta energy: 0.567
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -481.160089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.660089 (E_RNA)
where:
Base-Base interactions energy: -270.417
where: short stacking energy: -160.367
Base-Backbone interact. energy: -2.496
local terms energy: -245.747272
where:
bonds (distance) C4'-P energy: -56.030
bonds (distance) P-C4' energy: -84.228
flat angles C4'-P-C4' energy: -60.875
flat angles P-C4'-P energy: -38.122
tors. eta vs tors. theta energy: -6.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -321.436981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.436981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.936981 (E_RNA)
where:
Base-Base interactions energy: -118.969
where: short stacking energy: -110.960
Base-Backbone interact. energy: -2.105
local terms energy: -237.863028
where:
bonds (distance) C4'-P energy: -64.632
bonds (distance) P-C4' energy: -69.260
flat angles C4'-P-C4' energy: -70.599
flat angles P-C4'-P energy: -40.699
tors. eta vs tors. theta energy: 7.327
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1286.081027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.081027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.581027 (E_RNA)
where:
Base-Base interactions energy: -867.059
where: short stacking energy: -374.767
Base-Backbone interact. energy: -0.177
local terms energy: -456.344985
where:
bonds (distance) C4'-P energy: -99.648
bonds (distance) P-C4' energy: -99.367
flat angles C4'-P-C4' energy: -104.837
flat angles P-C4'-P energy: -67.080
tors. eta vs tors. theta energy: -85.411
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1024.339989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.339989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.839989 (E_RNA)
where:
Base-Base interactions energy: -607.115
where: short stacking energy: -329.101
Base-Backbone interact. energy: -6.239
local terms energy: -448.486546
where:
bonds (distance) C4'-P energy: -100.869
bonds (distance) P-C4' energy: -96.374
flat angles C4'-P-C4' energy: -97.358
flat angles P-C4'-P energy: -71.557
tors. eta vs tors. theta energy: -82.329
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -913.005454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.005454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.505454 (E_RNA)
where:
Base-Base interactions energy: -541.511
where: short stacking energy: -303.535
Base-Backbone interact. energy: 0.955
local terms energy: -409.949669
where:
bonds (distance) C4'-P energy: -94.294
bonds (distance) P-C4' energy: -97.396
flat angles C4'-P-C4' energy: -97.609
flat angles P-C4'-P energy: -57.361
tors. eta vs tors. theta energy: -63.290
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -946.860759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.360759 (E_RNA)
where:
Base-Base interactions energy: -597.767
where: short stacking energy: -308.708
Base-Backbone interact. energy: 0.513
local terms energy: -387.106946
where:
bonds (distance) C4'-P energy: -78.607
bonds (distance) P-C4' energy: -102.930
flat angles C4'-P-C4' energy: -88.117
flat angles P-C4'-P energy: -47.291
tors. eta vs tors. theta energy: -70.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -821.560927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.560927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.060927 (E_RNA)
where:
Base-Base interactions energy: -488.696
where: short stacking energy: -253.204
Base-Backbone interact. energy: -3.588
local terms energy: -366.776357
where:
bonds (distance) C4'-P energy: -88.510
bonds (distance) P-C4' energy: -96.212
flat angles C4'-P-C4' energy: -86.019
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -655.018966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.518966 (E_RNA)
where:
Base-Base interactions energy: -359.001
where: short stacking energy: -200.992
Base-Backbone interact. energy: 0.054
local terms energy: -333.571586
where:
bonds (distance) C4'-P energy: -82.630
bonds (distance) P-C4' energy: -84.520
flat angles C4'-P-C4' energy: -94.226
flat angles P-C4'-P energy: -49.688
tors. eta vs tors. theta energy: -22.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -618.650353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.650353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.150353 (E_RNA)
where:
Base-Base interactions energy: -334.842
where: short stacking energy: -202.185
Base-Backbone interact. energy: 0.206
local terms energy: -321.514463
where:
bonds (distance) C4'-P energy: -73.409
bonds (distance) P-C4' energy: -63.369
flat angles C4'-P-C4' energy: -91.528
flat angles P-C4'-P energy: -49.125
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -570.950270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.950270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.450270 (E_RNA)
where:
Base-Base interactions energy: -315.681
where: short stacking energy: -200.185
Base-Backbone interact. energy: 0.306
local terms energy: -293.074813
where:
bonds (distance) C4'-P energy: -77.313
bonds (distance) P-C4' energy: -80.023
flat angles C4'-P-C4' energy: -79.305
flat angles P-C4'-P energy: -43.628
tors. eta vs tors. theta energy: -12.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -502.937896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.937896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.437896 (E_RNA)
where:
Base-Base interactions energy: -275.250
where: short stacking energy: -155.263
Base-Backbone interact. energy: -1.342
local terms energy: -263.845676
where:
bonds (distance) C4'-P energy: -78.734
bonds (distance) P-C4' energy: -68.367
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -38.846
tors. eta vs tors. theta energy: -11.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -389.926405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.926405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.426405 (E_RNA)
where:
Base-Base interactions energy: -195.942
where: short stacking energy: -135.249
Base-Backbone interact. energy: -0.488
local terms energy: -230.996246
where:
bonds (distance) C4'-P energy: -89.333
bonds (distance) P-C4' energy: -55.437
flat angles C4'-P-C4' energy: -75.801
flat angles P-C4'-P energy: -27.573
tors. eta vs tors. theta energy: 17.147
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1302.124014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.124014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.624014 (E_RNA)
where:
Base-Base interactions energy: -895.424
where: short stacking energy: -390.444
Base-Backbone interact. energy: 0.566
local terms energy: -444.766640
where:
bonds (distance) C4'-P energy: -94.242
bonds (distance) P-C4' energy: -94.099
flat angles C4'-P-C4' energy: -99.867
flat angles P-C4'-P energy: -65.612
tors. eta vs tors. theta energy: -90.946
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1014.941685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.941685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.441685 (E_RNA)
where:
Base-Base interactions energy: -609.560
where: short stacking energy: -324.092
Base-Backbone interact. energy: -2.222
local terms energy: -440.659611
where:
bonds (distance) C4'-P energy: -92.297
bonds (distance) P-C4' energy: -89.213
flat angles C4'-P-C4' energy: -102.707
flat angles P-C4'-P energy: -73.585
tors. eta vs tors. theta energy: -82.858
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1044.661142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.661142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.161142 (E_RNA)
where:
Base-Base interactions energy: -653.234
where: short stacking energy: -347.929
Base-Backbone interact. energy: -2.265
local terms energy: -426.662246
where:
bonds (distance) C4'-P energy: -83.184
bonds (distance) P-C4' energy: -94.489
flat angles C4'-P-C4' energy: -96.116
flat angles P-C4'-P energy: -69.569
tors. eta vs tors. theta energy: -83.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -853.235635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.235635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.735635 (E_RNA)
where:
Base-Base interactions energy: -505.299
where: short stacking energy: -281.010
Base-Backbone interact. energy: -2.028
local terms energy: -383.409304
where:
bonds (distance) C4'-P energy: -87.360
bonds (distance) P-C4' energy: -85.070
flat angles C4'-P-C4' energy: -87.651
flat angles P-C4'-P energy: -68.988
tors. eta vs tors. theta energy: -54.341
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -782.640513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.640513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.140513 (E_RNA)
where:
Base-Base interactions energy: -469.941
where: short stacking energy: -250.008
Base-Backbone interact. energy: -1.239
local terms energy: -348.960904
where:
bonds (distance) C4'-P energy: -82.526
bonds (distance) P-C4' energy: -76.401
flat angles C4'-P-C4' energy: -85.917
flat angles P-C4'-P energy: -52.113
tors. eta vs tors. theta energy: -52.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -657.824377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.824377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.324377 (E_RNA)
where:
Base-Base interactions energy: -348.767
where: short stacking energy: -207.295
Base-Backbone interact. energy: 2.518
local terms energy: -349.075313
where:
bonds (distance) C4'-P energy: -84.496
bonds (distance) P-C4' energy: -84.800
flat angles C4'-P-C4' energy: -89.121
flat angles P-C4'-P energy: -61.089
tors. eta vs tors. theta energy: -29.569
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -628.374220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.374220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.874220 (E_RNA)
where:
Base-Base interactions energy: -359.231
where: short stacking energy: -206.024
Base-Backbone interact. energy: -0.836
local terms energy: -305.807742
where:
bonds (distance) C4'-P energy: -83.027
bonds (distance) P-C4' energy: -78.474
flat angles C4'-P-C4' energy: -73.704
flat angles P-C4'-P energy: -47.444
tors. eta vs tors. theta energy: -23.159
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -620.327191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.327191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.827191 (E_RNA)
where:
Base-Base interactions energy: -348.146
where: short stacking energy: -187.790
Base-Backbone interact. energy: 2.268
local terms energy: -311.948925
where:
bonds (distance) C4'-P energy: -85.003
bonds (distance) P-C4' energy: -87.546
flat angles C4'-P-C4' energy: -84.313
flat angles P-C4'-P energy: -46.277
tors. eta vs tors. theta energy: -8.810
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -361.653899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.653899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.153899 (E_RNA)
where:
Base-Base interactions energy: -147.292
where: short stacking energy: -134.001
Base-Backbone interact. energy: 0.464
local terms energy: -252.325151
where:
bonds (distance) C4'-P energy: -80.604
bonds (distance) P-C4' energy: -85.058
flat angles C4'-P-C4' energy: -68.600
flat angles P-C4'-P energy: -27.709
tors. eta vs tors. theta energy: 9.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -336.377179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.377179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.877179 (E_RNA)
where:
Base-Base interactions energy: -153.561
where: short stacking energy: -130.008
Base-Backbone interact. energy: 5.288
local terms energy: -225.604661
where:
bonds (distance) C4'-P energy: -81.404
bonds (distance) P-C4' energy: -62.404
flat angles C4'-P-C4' energy: -70.012
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: 12.132
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1306.445228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.945228 (E_RNA)
where:
Base-Base interactions energy: -902.656
where: short stacking energy: -392.517
Base-Backbone interact. energy: -1.434
local terms energy: -439.855134
where:
bonds (distance) C4'-P energy: -88.068
bonds (distance) P-C4' energy: -86.590
flat angles C4'-P-C4' energy: -109.700
flat angles P-C4'-P energy: -71.702
tors. eta vs tors. theta energy: -83.795
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1160.508996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.008996 (E_RNA)
where:
Base-Base interactions energy: -729.733
where: short stacking energy: -373.752
Base-Backbone interact. energy: -1.506
local terms energy: -466.770134
where:
bonds (distance) C4'-P energy: -91.422
bonds (distance) P-C4' energy: -92.271
flat angles C4'-P-C4' energy: -102.089
flat angles P-C4'-P energy: -73.838
tors. eta vs tors. theta energy: -107.150
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -955.370008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.370008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.870008 (E_RNA)
where:
Base-Base interactions energy: -567.120
where: short stacking energy: -311.266
Base-Backbone interact. energy: -3.187
local terms energy: -422.563868
where:
bonds (distance) C4'-P energy: -84.279
bonds (distance) P-C4' energy: -93.756
flat angles C4'-P-C4' energy: -102.849
flat angles P-C4'-P energy: -65.504
tors. eta vs tors. theta energy: -76.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -923.771036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.771036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.271036 (E_RNA)
where:
Base-Base interactions energy: -571.483
where: short stacking energy: -306.667
Base-Backbone interact. energy: -0.210
local terms energy: -389.577732
where:
bonds (distance) C4'-P energy: -82.083
bonds (distance) P-C4' energy: -74.720
flat angles C4'-P-C4' energy: -83.721
flat angles P-C4'-P energy: -70.176
tors. eta vs tors. theta energy: -78.877
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -884.675724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.675724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.175724 (E_RNA)
where:
Base-Base interactions energy: -541.004
where: short stacking energy: -285.431
Base-Backbone interact. energy: 0.471
local terms energy: -381.642373
where:
bonds (distance) C4'-P energy: -87.975
bonds (distance) P-C4' energy: -77.940
flat angles C4'-P-C4' energy: -85.584
flat angles P-C4'-P energy: -63.337
tors. eta vs tors. theta energy: -66.807
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -776.024703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.024703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.524703 (E_RNA)
where:
Base-Base interactions energy: -448.565
where: short stacking energy: -270.749
Base-Backbone interact. energy: -0.689
local terms energy: -364.270745
where:
bonds (distance) C4'-P energy: -91.055
bonds (distance) P-C4' energy: -66.757
flat angles C4'-P-C4' energy: -91.859
flat angles P-C4'-P energy: -56.998
tors. eta vs tors. theta energy: -57.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -596.242529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.242529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.742529 (E_RNA)
where:
Base-Base interactions energy: -327.235
where: short stacking energy: -202.570
Base-Backbone interact. energy: 2.515
local terms energy: -309.023010
where:
bonds (distance) C4'-P energy: -81.550
bonds (distance) P-C4' energy: -83.648
flat angles C4'-P-C4' energy: -74.282
flat angles P-C4'-P energy: -42.741
tors. eta vs tors. theta energy: -26.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -655.913116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.913116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.413116 (E_RNA)
where:
Base-Base interactions energy: -404.697
where: short stacking energy: -208.908
Base-Backbone interact. energy: -1.322
local terms energy: -287.394319
where:
bonds (distance) C4'-P energy: -52.611
bonds (distance) P-C4' energy: -82.972
flat angles C4'-P-C4' energy: -86.260
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -40.071
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -381.107043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.607043 (E_RNA)
where:
Base-Base interactions energy: -150.381
where: short stacking energy: -104.809
Base-Backbone interact. energy: -2.018
local terms energy: -266.207681
where:
bonds (distance) C4'-P energy: -79.768
bonds (distance) P-C4' energy: -75.283
flat angles C4'-P-C4' energy: -69.028
flat angles P-C4'-P energy: -54.698
tors. eta vs tors. theta energy: 12.569
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -369.600049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.100049 (E_RNA)
where:
Base-Base interactions energy: -131.746
where: short stacking energy: -107.955
Base-Backbone interact. energy: 3.016
local terms energy: -278.369896
where:
bonds (distance) C4'-P energy: -75.475
bonds (distance) P-C4' energy: -82.591
flat angles C4'-P-C4' energy: -83.183
flat angles P-C4'-P energy: -43.982
tors. eta vs tors. theta energy: 6.861
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1311.327711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.827711 (E_RNA)
where:
Base-Base interactions energy: -907.357
where: short stacking energy: -408.425
Base-Backbone interact. energy: -4.350
local terms energy: -437.120701
where:
bonds (distance) C4'-P energy: -82.087
bonds (distance) P-C4' energy: -86.490
flat angles C4'-P-C4' energy: -100.655
flat angles P-C4'-P energy: -63.245
tors. eta vs tors. theta energy: -104.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1188.124219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.624219 (E_RNA)
where:
Base-Base interactions energy: -765.832
where: short stacking energy: -392.826
Base-Backbone interact. energy: 0.957
local terms energy: -460.748930
where:
bonds (distance) C4'-P energy: -94.776
bonds (distance) P-C4' energy: -88.118
flat angles C4'-P-C4' energy: -95.774
flat angles P-C4'-P energy: -70.626
tors. eta vs tors. theta energy: -111.456
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -999.340454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.340454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.840454 (E_RNA)
where:
Base-Base interactions energy: -614.084
where: short stacking energy: -325.370
Base-Backbone interact. energy: -1.841
local terms energy: -420.916205
where:
bonds (distance) C4'-P energy: -90.653
bonds (distance) P-C4' energy: -89.911
flat angles C4'-P-C4' energy: -102.837
flat angles P-C4'-P energy: -49.615
tors. eta vs tors. theta energy: -87.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -929.242465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.242465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.742465 (E_RNA)
where:
Base-Base interactions energy: -582.286
where: short stacking energy: -297.790
Base-Backbone interact. energy: -2.277
local terms energy: -382.179169
where:
bonds (distance) C4'-P energy: -90.735
bonds (distance) P-C4' energy: -91.932
flat angles C4'-P-C4' energy: -88.954
flat angles P-C4'-P energy: -55.053
tors. eta vs tors. theta energy: -55.505
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -927.799404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.799404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.299404 (E_RNA)
where:
Base-Base interactions energy: -590.241
where: short stacking energy: -308.976
Base-Backbone interact. energy: -1.551
local terms energy: -373.507540
where:
bonds (distance) C4'-P energy: -84.754
bonds (distance) P-C4' energy: -82.486
flat angles C4'-P-C4' energy: -93.219
flat angles P-C4'-P energy: -50.709
tors. eta vs tors. theta energy: -62.340
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -800.065203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.565203 (E_RNA)
where:
Base-Base interactions energy: -473.054
where: short stacking energy: -265.298
Base-Backbone interact. energy: 3.288
local terms energy: -367.799547
where:
bonds (distance) C4'-P energy: -92.400
bonds (distance) P-C4' energy: -78.686
flat angles C4'-P-C4' energy: -95.258
flat angles P-C4'-P energy: -44.385
tors. eta vs tors. theta energy: -57.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -678.258232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.258232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.758232 (E_RNA)
where:
Base-Base interactions energy: -400.327
where: short stacking energy: -231.649
Base-Backbone interact. energy: -1.146
local terms energy: -314.284801
where:
bonds (distance) C4'-P energy: -66.817
bonds (distance) P-C4' energy: -83.259
flat angles C4'-P-C4' energy: -73.370
flat angles P-C4'-P energy: -54.173
tors. eta vs tors. theta energy: -36.665
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -493.716938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.716938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.216938 (E_RNA)
where:
Base-Base interactions energy: -237.457
where: short stacking energy: -164.025
Base-Backbone interact. energy: 5.210
local terms energy: -298.969998
where:
bonds (distance) C4'-P energy: -71.964
bonds (distance) P-C4' energy: -79.891
flat angles C4'-P-C4' energy: -81.556
flat angles P-C4'-P energy: -41.087
tors. eta vs tors. theta energy: -24.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -410.266580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.266580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.766580 (E_RNA)
where:
Base-Base interactions energy: -178.486
where: short stacking energy: -132.576
Base-Backbone interact. energy: -0.183
local terms energy: -269.097577
where:
bonds (distance) C4'-P energy: -84.978
bonds (distance) P-C4' energy: -90.375
flat angles C4'-P-C4' energy: -57.240
flat angles P-C4'-P energy: -34.549
tors. eta vs tors. theta energy: -1.956
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -359.809662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.809662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.309662 (E_RNA)
where:
Base-Base interactions energy: -184.621
where: short stacking energy: -120.241
Base-Backbone interact. energy: -2.259
local terms energy: -210.429470
where:
bonds (distance) C4'-P energy: -65.590
bonds (distance) P-C4' energy: -80.750
flat angles C4'-P-C4' energy: -58.207
flat angles P-C4'-P energy: -28.689
tors. eta vs tors. theta energy: 22.806
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1324.465977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.465977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.965977 (E_RNA)
where:
Base-Base interactions energy: -912.695
where: short stacking energy: -390.188
Base-Backbone interact. energy: -0.954
local terms energy: -448.317120
where:
bonds (distance) C4'-P energy: -95.652
bonds (distance) P-C4' energy: -93.236
flat angles C4'-P-C4' energy: -100.297
flat angles P-C4'-P energy: -63.800
tors. eta vs tors. theta energy: -95.332
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1241.689107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.189107 (E_RNA)
where:
Base-Base interactions energy: -795.831
where: short stacking energy: -396.155
Base-Backbone interact. energy: -1.863
local terms energy: -481.494427
where:
bonds (distance) C4'-P energy: -94.421
bonds (distance) P-C4' energy: -98.123
flat angles C4'-P-C4' energy: -105.733
flat angles P-C4'-P energy: -71.462
tors. eta vs tors. theta energy: -111.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1030.563926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.563926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.063926 (E_RNA)
where:
Base-Base interactions energy: -631.748
where: short stacking energy: -332.750
Base-Backbone interact. energy: -1.991
local terms energy: -434.324742
where:
bonds (distance) C4'-P energy: -94.184
bonds (distance) P-C4' energy: -94.135
flat angles C4'-P-C4' energy: -97.365
flat angles P-C4'-P energy: -60.701
tors. eta vs tors. theta energy: -87.939
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -940.974888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.974888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.474888 (E_RNA)
where:
Base-Base interactions energy: -573.517
where: short stacking energy: -323.615
Base-Backbone interact. energy: -5.427
local terms energy: -399.530282
where:
bonds (distance) C4'-P energy: -86.147
bonds (distance) P-C4' energy: -90.252
flat angles C4'-P-C4' energy: -88.493
flat angles P-C4'-P energy: -54.564
tors. eta vs tors. theta energy: -80.075
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -905.759499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.759499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.259499 (E_RNA)
where:
Base-Base interactions energy: -555.406
where: short stacking energy: -300.710
Base-Backbone interact. energy: -3.208
local terms energy: -384.645516
where:
bonds (distance) C4'-P energy: -81.732
bonds (distance) P-C4' energy: -86.991
flat angles C4'-P-C4' energy: -97.562
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -69.872
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -724.387944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.387944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.887944 (E_RNA)
where:
Base-Base interactions energy: -429.596
where: short stacking energy: -254.880
Base-Backbone interact. energy: -1.174
local terms energy: -331.117852
where:
bonds (distance) C4'-P energy: -74.835
bonds (distance) P-C4' energy: -82.102
flat angles C4'-P-C4' energy: -73.446
flat angles P-C4'-P energy: -62.575
tors. eta vs tors. theta energy: -38.160
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -715.866412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.866412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.366412 (E_RNA)
where:
Base-Base interactions energy: -436.099
where: short stacking energy: -219.798
Base-Backbone interact. energy: -2.362
local terms energy: -314.906045
where:
bonds (distance) C4'-P energy: -74.975
bonds (distance) P-C4' energy: -77.934
flat angles C4'-P-C4' energy: -76.282
flat angles P-C4'-P energy: -49.696
tors. eta vs tors. theta energy: -36.020
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -503.948005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.948005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.448005 (E_RNA)
where:
Base-Base interactions energy: -259.581
where: short stacking energy: -172.247
Base-Backbone interact. energy: -0.593
local terms energy: -281.273898
where:
bonds (distance) C4'-P energy: -79.039
bonds (distance) P-C4' energy: -77.600
flat angles C4'-P-C4' energy: -58.902
flat angles P-C4'-P energy: -47.956
tors. eta vs tors. theta energy: -17.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -450.183922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.183922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.683922 (E_RNA)
where:
Base-Base interactions energy: -207.778
where: short stacking energy: -131.677
Base-Backbone interact. energy: -2.150
local terms energy: -277.755769
where:
bonds (distance) C4'-P energy: -81.450
bonds (distance) P-C4' energy: -83.121
flat angles C4'-P-C4' energy: -66.166
flat angles P-C4'-P energy: -46.823
tors. eta vs tors. theta energy: -0.196
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -361.722459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.722459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.222459 (E_RNA)
where:
Base-Base interactions energy: -128.072
where: short stacking energy: -115.733
Base-Backbone interact. energy: 1.082
local terms energy: -272.233053
where:
bonds (distance) C4'-P energy: -80.970
bonds (distance) P-C4' energy: -86.659
flat angles C4'-P-C4' energy: -80.662
flat angles P-C4'-P energy: -31.023
tors. eta vs tors. theta energy: 7.080
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1344.526592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.026592 (E_RNA)
where:
Base-Base interactions energy: -912.910
where: short stacking energy: -404.227
Base-Backbone interact. energy: -3.332
local terms energy: -465.784493
where:
bonds (distance) C4'-P energy: -93.433
bonds (distance) P-C4' energy: -96.668
flat angles C4'-P-C4' energy: -94.748
flat angles P-C4'-P energy: -73.146
tors. eta vs tors. theta energy: -107.790
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1309.472776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.472776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.972776 (E_RNA)
where:
Base-Base interactions energy: -880.911
where: short stacking energy: -425.232
Base-Backbone interact. energy: 0.087
local terms energy: -466.149254
where:
bonds (distance) C4'-P energy: -75.518
bonds (distance) P-C4' energy: -92.471
flat angles C4'-P-C4' energy: -101.862
flat angles P-C4'-P energy: -73.288
tors. eta vs tors. theta energy: -123.010
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1044.160194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.160194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.660194 (E_RNA)
where:
Base-Base interactions energy: -669.036
where: short stacking energy: -367.814
Base-Backbone interact. energy: -0.615
local terms energy: -412.009824
where:
bonds (distance) C4'-P energy: -85.543
bonds (distance) P-C4' energy: -85.709
flat angles C4'-P-C4' energy: -92.085
flat angles P-C4'-P energy: -56.075
tors. eta vs tors. theta energy: -92.597
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -982.766710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.766710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.266710 (E_RNA)
where:
Base-Base interactions energy: -613.368
where: short stacking energy: -328.469
Base-Backbone interact. energy: -3.465
local terms energy: -403.433779
where:
bonds (distance) C4'-P energy: -84.705
bonds (distance) P-C4' energy: -88.813
flat angles C4'-P-C4' energy: -96.189
flat angles P-C4'-P energy: -61.292
tors. eta vs tors. theta energy: -72.435
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -930.821307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.821307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.321307 (E_RNA)
where:
Base-Base interactions energy: -618.723
where: short stacking energy: -306.583
Base-Backbone interact. energy: -2.115
local terms energy: -347.483626
where:
bonds (distance) C4'-P energy: -76.153
bonds (distance) P-C4' energy: -86.041
flat angles C4'-P-C4' energy: -75.915
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -59.719
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -795.648257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.648257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.148257 (E_RNA)
where:
Base-Base interactions energy: -487.994
where: short stacking energy: -257.299
Base-Backbone interact. energy: -1.631
local terms energy: -343.523220
where:
bonds (distance) C4'-P energy: -79.450
bonds (distance) P-C4' energy: -85.962
flat angles C4'-P-C4' energy: -85.487
flat angles P-C4'-P energy: -47.029
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -699.044615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.044615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.544615 (E_RNA)
where:
Base-Base interactions energy: -383.264
where: short stacking energy: -221.239
Base-Backbone interact. energy: -0.706
local terms energy: -352.574413
where:
bonds (distance) C4'-P energy: -77.750
bonds (distance) P-C4' energy: -95.377
flat angles C4'-P-C4' energy: -85.877
flat angles P-C4'-P energy: -46.861
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -536.896711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.896711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.396711 (E_RNA)
where:
Base-Base interactions energy: -276.969
where: short stacking energy: -162.905
Base-Backbone interact. energy: -0.643
local terms energy: -296.784559
where:
bonds (distance) C4'-P energy: -67.897
bonds (distance) P-C4' energy: -98.899
flat angles C4'-P-C4' energy: -62.697
flat angles P-C4'-P energy: -58.755
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -482.161837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.161837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.661837 (E_RNA)
where:
Base-Base interactions energy: -240.430
where: short stacking energy: -146.533
Base-Backbone interact. energy: 1.911
local terms energy: -281.143061
where:
bonds (distance) C4'-P energy: -67.908
bonds (distance) P-C4' energy: -93.566
flat angles C4'-P-C4' energy: -65.897
flat angles P-C4'-P energy: -46.088
tors. eta vs tors. theta energy: -7.682
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -440.521964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.521964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.021964 (E_RNA)
where:
Base-Base interactions energy: -228.425
where: short stacking energy: -145.054
Base-Backbone interact. energy: -1.551
local terms energy: -248.046260
where:
bonds (distance) C4'-P energy: -66.283
bonds (distance) P-C4' energy: -67.565
flat angles C4'-P-C4' energy: -68.582
flat angles P-C4'-P energy: -30.727
tors. eta vs tors. theta energy: -14.889
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1334.953865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.953865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.453865 (E_RNA)
where:
Base-Base interactions energy: -905.092
where: short stacking energy: -389.174
Base-Backbone interact. energy: -1.987
local terms energy: -465.374721
where:
bonds (distance) C4'-P energy: -89.714
bonds (distance) P-C4' energy: -95.798
flat angles C4'-P-C4' energy: -103.051
flat angles P-C4'-P energy: -76.709
tors. eta vs tors. theta energy: -100.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1298.252278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.252278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.752278 (E_RNA)
where:
Base-Base interactions energy: -880.699
where: short stacking energy: -397.410
Base-Backbone interact. energy: -2.551
local terms energy: -452.503135
where:
bonds (distance) C4'-P energy: -95.017
bonds (distance) P-C4' energy: -91.460
flat angles C4'-P-C4' energy: -93.741
flat angles P-C4'-P energy: -69.184
tors. eta vs tors. theta energy: -103.101
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1061.986768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.986768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.486768 (E_RNA)
where:
Base-Base interactions energy: -669.390
where: short stacking energy: -353.061
Base-Backbone interact. energy: -1.898
local terms energy: -428.198507
where:
bonds (distance) C4'-P energy: -86.721
bonds (distance) P-C4' energy: -93.103
flat angles C4'-P-C4' energy: -100.339
flat angles P-C4'-P energy: -59.673
tors. eta vs tors. theta energy: -88.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1022.258256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.258256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.758256 (E_RNA)
where:
Base-Base interactions energy: -688.066
where: short stacking energy: -297.820
Base-Backbone interact. energy: 3.355
local terms energy: -375.046843
where:
bonds (distance) C4'-P energy: -86.000
bonds (distance) P-C4' energy: -89.209
flat angles C4'-P-C4' energy: -85.494
flat angles P-C4'-P energy: -59.850
tors. eta vs tors. theta energy: -54.494
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -965.804186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.804186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.304186 (E_RNA)
where:
Base-Base interactions energy: -622.297
where: short stacking energy: -314.453
Base-Backbone interact. energy: -4.387
local terms energy: -376.620052
where:
bonds (distance) C4'-P energy: -77.707
bonds (distance) P-C4' energy: -81.822
flat angles C4'-P-C4' energy: -84.356
flat angles P-C4'-P energy: -52.338
tors. eta vs tors. theta energy: -80.398
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -793.965106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.965106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.465106 (E_RNA)
where:
Base-Base interactions energy: -479.803
where: short stacking energy: -262.101
Base-Backbone interact. energy: -1.949
local terms energy: -349.712950
where:
bonds (distance) C4'-P energy: -69.738
bonds (distance) P-C4' energy: -83.726
flat angles C4'-P-C4' energy: -78.751
flat angles P-C4'-P energy: -71.743
tors. eta vs tors. theta energy: -45.754
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -764.879178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.879178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.379178 (E_RNA)
where:
Base-Base interactions energy: -465.774
where: short stacking energy: -218.064
Base-Backbone interact. energy: -2.456
local terms energy: -334.148692
where:
bonds (distance) C4'-P energy: -91.823
bonds (distance) P-C4' energy: -76.734
flat angles C4'-P-C4' energy: -72.092
flat angles P-C4'-P energy: -51.197
tors. eta vs tors. theta energy: -42.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -509.843014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.843014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.343014 (E_RNA)
where:
Base-Base interactions energy: -267.045
where: short stacking energy: -159.841
Base-Backbone interact. energy: 0.261
local terms energy: -280.558251
where:
bonds (distance) C4'-P energy: -85.440
bonds (distance) P-C4' energy: -79.875
flat angles C4'-P-C4' energy: -78.891
flat angles P-C4'-P energy: -27.335
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -419.914576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.914576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.414576 (E_RNA)
where:
Base-Base interactions energy: -180.953
where: short stacking energy: -128.958
Base-Backbone interact. energy: 0.549
local terms energy: -277.009973
where:
bonds (distance) C4'-P energy: -82.135
bonds (distance) P-C4' energy: -79.752
flat angles C4'-P-C4' energy: -83.164
flat angles P-C4'-P energy: -45.790
tors. eta vs tors. theta energy: 13.831
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -362.353546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.353546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.853546 (E_RNA)
where:
Base-Base interactions energy: -137.147
where: short stacking energy: -121.843
Base-Backbone interact. energy: -2.679
local terms energy: -260.026795
where:
bonds (distance) C4'-P energy: -79.931
bonds (distance) P-C4' energy: -87.845
flat angles C4'-P-C4' energy: -63.136
flat angles P-C4'-P energy: -41.527
tors. eta vs tors. theta energy: 12.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1352.682702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.682702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.182702 (E_RNA)
where:
Base-Base interactions energy: -904.148
where: short stacking energy: -417.562
Base-Backbone interact. energy: -1.951
local terms energy: -484.084198
where:
bonds (distance) C4'-P energy: -96.645
bonds (distance) P-C4' energy: -102.527
flat angles C4'-P-C4' energy: -100.411
flat angles P-C4'-P energy: -73.023
tors. eta vs tors. theta energy: -111.478
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1313.539290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.539290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.039290 (E_RNA)
where:
Base-Base interactions energy: -887.721
where: short stacking energy: -396.462
Base-Backbone interact. energy: -2.894
local terms energy: -460.424545
where:
bonds (distance) C4'-P energy: -83.166
bonds (distance) P-C4' energy: -94.742
flat angles C4'-P-C4' energy: -96.361
flat angles P-C4'-P energy: -70.849
tors. eta vs tors. theta energy: -115.307
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1108.254363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.254363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.754363 (E_RNA)
where:
Base-Base interactions energy: -728.630
where: short stacking energy: -354.897
Base-Backbone interact. energy: -0.002
local terms energy: -417.122909
where:
bonds (distance) C4'-P energy: -92.264
bonds (distance) P-C4' energy: -85.613
flat angles C4'-P-C4' energy: -88.941
flat angles P-C4'-P energy: -61.930
tors. eta vs tors. theta energy: -88.376
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1046.582652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.582652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.082652 (E_RNA)
where:
Base-Base interactions energy: -678.684
where: short stacking energy: -327.854
Base-Backbone interact. energy: -1.562
local terms energy: -403.835981
where:
bonds (distance) C4'-P energy: -90.984
bonds (distance) P-C4' energy: -100.349
flat angles C4'-P-C4' energy: -82.767
flat angles P-C4'-P energy: -55.097
tors. eta vs tors. theta energy: -74.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1019.313704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.313704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.813704 (E_RNA)
where:
Base-Base interactions energy: -687.142
where: short stacking energy: -330.844
Base-Backbone interact. energy: -3.140
local terms energy: -366.531907
where:
bonds (distance) C4'-P energy: -79.184
bonds (distance) P-C4' energy: -89.803
flat angles C4'-P-C4' energy: -87.884
flat angles P-C4'-P energy: -39.140
tors. eta vs tors. theta energy: -70.520
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -804.951937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.951937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.451937 (E_RNA)
where:
Base-Base interactions energy: -478.286
where: short stacking energy: -242.875
Base-Backbone interact. energy: -2.565
local terms energy: -361.600427
where:
bonds (distance) C4'-P energy: -77.440
bonds (distance) P-C4' energy: -89.942
flat angles C4'-P-C4' energy: -91.554
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -52.427
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -808.650722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.650722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.150722 (E_RNA)
where:
Base-Base interactions energy: -509.955
where: short stacking energy: -243.873
Base-Backbone interact. energy: -4.002
local terms energy: -332.192954
where:
bonds (distance) C4'-P energy: -74.113
bonds (distance) P-C4' energy: -84.009
flat angles C4'-P-C4' energy: -71.738
flat angles P-C4'-P energy: -58.134
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -521.403828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.403828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.903828 (E_RNA)
where:
Base-Base interactions energy: -299.110
where: short stacking energy: -176.835
Base-Backbone interact. energy: -0.292
local terms energy: -259.501190
where:
bonds (distance) C4'-P energy: -78.515
bonds (distance) P-C4' energy: -76.536
flat angles C4'-P-C4' energy: -67.503
flat angles P-C4'-P energy: -29.261
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -367.698819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.198819 (E_RNA)
where:
Base-Base interactions energy: -161.575
where: short stacking energy: -119.602
Base-Backbone interact. energy: 5.256
local terms energy: -248.879525
where:
bonds (distance) C4'-P energy: -68.074
bonds (distance) P-C4' energy: -87.622
flat angles C4'-P-C4' energy: -77.751
flat angles P-C4'-P energy: -35.941
tors. eta vs tors. theta energy: 20.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -384.554008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.554008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.054008 (E_RNA)
where:
Base-Base interactions energy: -195.865
where: short stacking energy: -136.910
Base-Backbone interact. energy: 2.468
local terms energy: -228.657033
where:
bonds (distance) C4'-P energy: -61.043
bonds (distance) P-C4' energy: -71.813
flat angles C4'-P-C4' energy: -64.908
flat angles P-C4'-P energy: -50.698
tors. eta vs tors. theta energy: 19.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1361.651945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.651945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.151945 (E_RNA)
where:
Base-Base interactions energy: -950.277
where: short stacking energy: -392.095
Base-Backbone interact. energy: 0.553
local terms energy: -449.428260
where:
bonds (distance) C4'-P energy: -90.341
bonds (distance) P-C4' energy: -86.031
flat angles C4'-P-C4' energy: -111.747
flat angles P-C4'-P energy: -66.605
tors. eta vs tors. theta energy: -94.704
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1345.652911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.652911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.152911 (E_RNA)
where:
Base-Base interactions energy: -913.343
where: short stacking energy: -429.585
Base-Backbone interact. energy: -1.165
local terms energy: -468.644704
where:
bonds (distance) C4'-P energy: -89.566
bonds (distance) P-C4' energy: -96.547
flat angles C4'-P-C4' energy: -98.874
flat angles P-C4'-P energy: -62.505
tors. eta vs tors. theta energy: -121.153
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1136.189230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.689230 (E_RNA)
where:
Base-Base interactions energy: -752.649
where: short stacking energy: -349.325
Base-Backbone interact. energy: -1.177
local terms energy: -419.863665
where:
bonds (distance) C4'-P energy: -93.096
bonds (distance) P-C4' energy: -86.102
flat angles C4'-P-C4' energy: -97.099
flat angles P-C4'-P energy: -62.749
tors. eta vs tors. theta energy: -80.818
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1110.426640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.426640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.926640 (E_RNA)
where:
Base-Base interactions energy: -748.642
where: short stacking energy: -335.689
Base-Backbone interact. energy: -1.859
local terms energy: -397.425837
where:
bonds (distance) C4'-P energy: -92.494
bonds (distance) P-C4' energy: -87.236
flat angles C4'-P-C4' energy: -91.659
flat angles P-C4'-P energy: -45.578
tors. eta vs tors. theta energy: -80.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -991.978237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.978237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.478237 (E_RNA)
where:
Base-Base interactions energy: -671.517
where: short stacking energy: -320.456
Base-Backbone interact. energy: -0.335
local terms energy: -357.625933
where:
bonds (distance) C4'-P energy: -81.944
bonds (distance) P-C4' energy: -81.991
flat angles C4'-P-C4' energy: -82.655
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -72.666
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -863.563016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.563016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.063016 (E_RNA)
where:
Base-Base interactions energy: -552.116
where: short stacking energy: -287.316
Base-Backbone interact. energy: -2.074
local terms energy: -346.872932
where:
bonds (distance) C4'-P energy: -75.257
bonds (distance) P-C4' energy: -71.790
flat angles C4'-P-C4' energy: -79.671
flat angles P-C4'-P energy: -62.491
tors. eta vs tors. theta energy: -57.664
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -691.413091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.413091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.913091 (E_RNA)
where:
Base-Base interactions energy: -391.809
where: short stacking energy: -218.612
Base-Backbone interact. energy: 3.015
local terms energy: -340.119407
where:
bonds (distance) C4'-P energy: -74.277
bonds (distance) P-C4' energy: -82.004
flat angles C4'-P-C4' energy: -86.411
flat angles P-C4'-P energy: -51.965
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -523.309713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.309713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.809713 (E_RNA)
where:
Base-Base interactions energy: -274.865
where: short stacking energy: -183.086
Base-Backbone interact. energy: -0.180
local terms energy: -285.764011
where:
bonds (distance) C4'-P energy: -79.431
bonds (distance) P-C4' energy: -75.133
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -11.527
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -433.616271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.616271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.116271 (E_RNA)
where:
Base-Base interactions energy: -220.497
where: short stacking energy: -157.470
Base-Backbone interact. energy: -1.100
local terms energy: -249.519286
where:
bonds (distance) C4'-P energy: -62.054
bonds (distance) P-C4' energy: -77.982
flat angles C4'-P-C4' energy: -66.905
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: 0.798
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -393.317952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.317952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.817952 (E_RNA)
where:
Base-Base interactions energy: -172.227
where: short stacking energy: -122.339
Base-Backbone interact. energy: -1.303
local terms energy: -257.287846
where:
bonds (distance) C4'-P energy: -85.328
bonds (distance) P-C4' energy: -69.940
flat angles C4'-P-C4' energy: -65.088
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: 2.935
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1398.953415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.953415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.453415 (E_RNA)
where:
Base-Base interactions energy: -970.977
where: short stacking energy: -431.124
Base-Backbone interact. energy: -2.894
local terms energy: -462.582571
where:
bonds (distance) C4'-P energy: -95.147
bonds (distance) P-C4' energy: -97.955
flat angles C4'-P-C4' energy: -103.727
flat angles P-C4'-P energy: -63.662
tors. eta vs tors. theta energy: -102.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1320.328412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.328412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.828412 (E_RNA)
where:
Base-Base interactions energy: -894.838
where: short stacking energy: -408.991
Base-Backbone interact. energy: -0.586
local terms energy: -462.404487
where:
bonds (distance) C4'-P energy: -92.747
bonds (distance) P-C4' energy: -93.856
flat angles C4'-P-C4' energy: -101.720
flat angles P-C4'-P energy: -60.178
tors. eta vs tors. theta energy: -113.904
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1141.060078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.060078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.560078 (E_RNA)
where:
Base-Base interactions energy: -768.064
where: short stacking energy: -344.907
Base-Backbone interact. energy: -4.060
local terms energy: -406.436521
where:
bonds (distance) C4'-P energy: -87.205
bonds (distance) P-C4' energy: -89.019
flat angles C4'-P-C4' energy: -97.065
flat angles P-C4'-P energy: -62.606
tors. eta vs tors. theta energy: -70.542
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1119.422685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.422685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.922685 (E_RNA)
where:
Base-Base interactions energy: -737.776
where: short stacking energy: -338.199
Base-Backbone interact. energy: -1.546
local terms energy: -417.601134
where:
bonds (distance) C4'-P energy: -88.124
bonds (distance) P-C4' energy: -100.936
flat angles C4'-P-C4' energy: -94.417
flat angles P-C4'-P energy: -50.950
tors. eta vs tors. theta energy: -83.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1019.815456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.815456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.315456 (E_RNA)
where:
Base-Base interactions energy: -672.854
where: short stacking energy: -287.267
Base-Backbone interact. energy: 0.106
local terms energy: -384.567241
where:
bonds (distance) C4'-P energy: -90.461
bonds (distance) P-C4' energy: -82.842
flat angles C4'-P-C4' energy: -98.121
flat angles P-C4'-P energy: -55.924
tors. eta vs tors. theta energy: -57.220
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -846.312101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.312101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.812101 (E_RNA)
where:
Base-Base interactions energy: -515.986
where: short stacking energy: -254.012
Base-Backbone interact. energy: -2.122
local terms energy: -365.703540
where:
bonds (distance) C4'-P energy: -94.871
bonds (distance) P-C4' energy: -89.282
flat angles C4'-P-C4' energy: -91.160
flat angles P-C4'-P energy: -50.793
tors. eta vs tors. theta energy: -39.599
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -692.502990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.502990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.002990 (E_RNA)
where:
Base-Base interactions energy: -429.613
where: short stacking energy: -219.193
Base-Backbone interact. energy: 5.610
local terms energy: -305.999837
where:
bonds (distance) C4'-P energy: -69.933
bonds (distance) P-C4' energy: -77.082
flat angles C4'-P-C4' energy: -87.670
flat angles P-C4'-P energy: -36.439
tors. eta vs tors. theta energy: -34.876
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -584.969842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.969842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.469842 (E_RNA)
where:
Base-Base interactions energy: -319.582
where: short stacking energy: -180.554
Base-Backbone interact. energy: -0.253
local terms energy: -302.634087
where:
bonds (distance) C4'-P energy: -83.937
bonds (distance) P-C4' energy: -77.937
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -17.215
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -445.659257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.659257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.159257 (E_RNA)
where:
Base-Base interactions energy: -237.880
where: short stacking energy: -128.803
Base-Backbone interact. energy: -1.301
local terms energy: -243.978751
where:
bonds (distance) C4'-P energy: -76.696
bonds (distance) P-C4' energy: -54.018
flat angles C4'-P-C4' energy: -72.233
flat angles P-C4'-P energy: -39.962
tors. eta vs tors. theta energy: -1.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -394.806758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.806758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.306758 (E_RNA)
where:
Base-Base interactions energy: -193.157
where: short stacking energy: -142.677
Base-Backbone interact. energy: 0.044
local terms energy: -239.193224
where:
bonds (distance) C4'-P energy: -77.307
bonds (distance) P-C4' energy: -63.658
flat angles C4'-P-C4' energy: -71.559
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: 9.736
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1368.909447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.909447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.409447 (E_RNA)
where:
Base-Base interactions energy: -947.448
where: short stacking energy: -375.801
Base-Backbone interact. energy: -3.701
local terms energy: -455.260609
where:
bonds (distance) C4'-P energy: -97.812
bonds (distance) P-C4' energy: -93.070
flat angles C4'-P-C4' energy: -97.802
flat angles P-C4'-P energy: -65.567
tors. eta vs tors. theta energy: -101.009
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1331.640782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.140782 (E_RNA)
where:
Base-Base interactions energy: -891.025
where: short stacking energy: -420.830
Base-Backbone interact. energy: -0.890
local terms energy: -477.226404
where:
bonds (distance) C4'-P energy: -95.093
bonds (distance) P-C4' energy: -78.466
flat angles C4'-P-C4' energy: -105.344
flat angles P-C4'-P energy: -77.423
tors. eta vs tors. theta energy: -120.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1118.439221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.439221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.939221 (E_RNA)
where:
Base-Base interactions energy: -746.728
where: short stacking energy: -350.056
Base-Backbone interact. energy: 0.309
local terms energy: -409.519767
where:
bonds (distance) C4'-P energy: -81.142
bonds (distance) P-C4' energy: -85.380
flat angles C4'-P-C4' energy: -97.341
flat angles P-C4'-P energy: -62.122
tors. eta vs tors. theta energy: -83.534
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1159.878526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.878526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.378526 (E_RNA)
where:
Base-Base interactions energy: -765.798
where: short stacking energy: -343.108
Base-Backbone interact. energy: -1.765
local terms energy: -429.815371
where:
bonds (distance) C4'-P energy: -88.857
bonds (distance) P-C4' energy: -98.970
flat angles C4'-P-C4' energy: -95.461
flat angles P-C4'-P energy: -60.641
tors. eta vs tors. theta energy: -85.887
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1010.410180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.410180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.910180 (E_RNA)
where:
Base-Base interactions energy: -656.212
where: short stacking energy: -290.376
Base-Backbone interact. energy: 0.004
local terms energy: -391.702125
where:
bonds (distance) C4'-P energy: -89.002
bonds (distance) P-C4' energy: -85.780
flat angles C4'-P-C4' energy: -84.495
flat angles P-C4'-P energy: -59.468
tors. eta vs tors. theta energy: -72.958
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -839.601852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.601852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.101852 (E_RNA)
where:
Base-Base interactions energy: -525.717
where: short stacking energy: -265.418
Base-Backbone interact. energy: -0.858
local terms energy: -350.526364
where:
bonds (distance) C4'-P energy: -77.755
bonds (distance) P-C4' energy: -72.768
flat angles C4'-P-C4' energy: -92.253
flat angles P-C4'-P energy: -53.380
tors. eta vs tors. theta energy: -54.371
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -703.077826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.077826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.577826 (E_RNA)
where:
Base-Base interactions energy: -402.677
where: short stacking energy: -256.319
Base-Backbone interact. energy: -1.076
local terms energy: -336.824091
where:
bonds (distance) C4'-P energy: -81.501
bonds (distance) P-C4' energy: -85.629
flat angles C4'-P-C4' energy: -92.949
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -41.535
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -596.143718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.143718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.643718 (E_RNA)
where:
Base-Base interactions energy: -346.401
where: short stacking energy: -202.992
Base-Backbone interact. energy: 1.093
local terms energy: -288.336128
where:
bonds (distance) C4'-P energy: -87.884
bonds (distance) P-C4' energy: -53.424
flat angles C4'-P-C4' energy: -74.003
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -19.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -413.414047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.414047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.914047 (E_RNA)
where:
Base-Base interactions energy: -168.845
where: short stacking energy: -118.050
Base-Backbone interact. energy: 1.661
local terms energy: -283.729343
where:
bonds (distance) C4'-P energy: -70.935
bonds (distance) P-C4' energy: -81.007
flat angles C4'-P-C4' energy: -78.212
flat angles P-C4'-P energy: -54.075
tors. eta vs tors. theta energy: 0.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -396.122718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.122718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.622718 (E_RNA)
where:
Base-Base interactions energy: -201.854
where: short stacking energy: -126.243
Base-Backbone interact. energy: 0.568
local terms energy: -232.336992
where:
bonds (distance) C4'-P energy: -75.269
bonds (distance) P-C4' energy: -72.157
flat angles C4'-P-C4' energy: -59.653
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: 9.928
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1348.554946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.554946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.054946 (E_RNA)
where:
Base-Base interactions energy: -939.966
where: short stacking energy: -399.137
Base-Backbone interact. energy: -2.241
local terms energy: -443.848048
where:
bonds (distance) C4'-P energy: -90.270
bonds (distance) P-C4' energy: -96.038
flat angles C4'-P-C4' energy: -100.503
flat angles P-C4'-P energy: -70.628
tors. eta vs tors. theta energy: -86.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1303.451086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.451086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.951086 (E_RNA)
where:
Base-Base interactions energy: -899.818
where: short stacking energy: -432.388
Base-Backbone interact. energy: -0.325
local terms energy: -440.807524
where:
bonds (distance) C4'-P energy: -71.649
bonds (distance) P-C4' energy: -83.626
flat angles C4'-P-C4' energy: -96.405
flat angles P-C4'-P energy: -62.082
tors. eta vs tors. theta energy: -127.045
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1197.060429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.060429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.560429 (E_RNA)
where:
Base-Base interactions energy: -783.048
where: short stacking energy: -362.957
Base-Backbone interact. energy: -1.935
local terms energy: -449.576830
where:
bonds (distance) C4'-P energy: -98.359
bonds (distance) P-C4' energy: -86.745
flat angles C4'-P-C4' energy: -102.323
flat angles P-C4'-P energy: -71.531
tors. eta vs tors. theta energy: -90.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1072.960443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.960443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.460443 (E_RNA)
where:
Base-Base interactions energy: -720.231
where: short stacking energy: -340.858
Base-Backbone interact. energy: -3.946
local terms energy: -386.283239
where:
bonds (distance) C4'-P energy: -82.759
bonds (distance) P-C4' energy: -81.671
flat angles C4'-P-C4' energy: -84.340
flat angles P-C4'-P energy: -60.399
tors. eta vs tors. theta energy: -77.114
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1022.418562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.418562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.918562 (E_RNA)
where:
Base-Base interactions energy: -672.144
where: short stacking energy: -308.458
Base-Backbone interact. energy: -1.363
local terms energy: -386.412008
where:
bonds (distance) C4'-P energy: -73.860
bonds (distance) P-C4' energy: -90.428
flat angles C4'-P-C4' energy: -93.943
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -71.656
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -839.050009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.050009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.550009 (E_RNA)
where:
Base-Base interactions energy: -502.344
where: short stacking energy: -229.891
Base-Backbone interact. energy: -1.763
local terms energy: -372.442627
where:
bonds (distance) C4'-P energy: -86.282
bonds (distance) P-C4' energy: -97.939
flat angles C4'-P-C4' energy: -85.938
flat angles P-C4'-P energy: -54.859
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -677.873911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.873911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.373911 (E_RNA)
where:
Base-Base interactions energy: -392.690
where: short stacking energy: -192.752
Base-Backbone interact. energy: 0.852
local terms energy: -323.535917
where:
bonds (distance) C4'-P energy: -81.864
bonds (distance) P-C4' energy: -88.574
flat angles C4'-P-C4' energy: -75.896
flat angles P-C4'-P energy: -47.826
tors. eta vs tors. theta energy: -29.375
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -696.592725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.592725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.092725 (E_RNA)
where:
Base-Base interactions energy: -412.099
where: short stacking energy: -219.342
Base-Backbone interact. energy: -2.114
local terms energy: -319.880478
where:
bonds (distance) C4'-P energy: -81.957
bonds (distance) P-C4' energy: -93.730
flat angles C4'-P-C4' energy: -73.975
flat angles P-C4'-P energy: -49.280
tors. eta vs tors. theta energy: -20.939
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -388.172438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.172438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.672438 (E_RNA)
where:
Base-Base interactions energy: -180.452
where: short stacking energy: -131.359
Base-Backbone interact. energy: 3.423
local terms energy: -248.643692
where:
bonds (distance) C4'-P energy: -80.194
bonds (distance) P-C4' energy: -74.932
flat angles C4'-P-C4' energy: -69.898
flat angles P-C4'-P energy: -29.832
tors. eta vs tors. theta energy: 6.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -387.857887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.357887 (E_RNA)
where:
Base-Base interactions energy: -174.041
where: short stacking energy: -117.597
Base-Backbone interact. energy: -0.737
local terms energy: -250.579191
where:
bonds (distance) C4'-P energy: -79.403
bonds (distance) P-C4' energy: -62.480
flat angles C4'-P-C4' energy: -77.325
flat angles P-C4'-P energy: -43.749
tors. eta vs tors. theta energy: 12.377
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1368.882192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.882192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.382192 (E_RNA)
where:
Base-Base interactions energy: -940.611
where: short stacking energy: -399.502
Base-Backbone interact. energy: -2.759
local terms energy: -463.011709
where:
bonds (distance) C4'-P energy: -91.057
bonds (distance) P-C4' energy: -96.017
flat angles C4'-P-C4' energy: -96.780
flat angles P-C4'-P energy: -78.523
tors. eta vs tors. theta energy: -100.634
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1312.858489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.858489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.358489 (E_RNA)
where:
Base-Base interactions energy: -880.326
where: short stacking energy: -407.241
Base-Backbone interact. energy: -0.650
local terms energy: -469.382175
where:
bonds (distance) C4'-P energy: -86.896
bonds (distance) P-C4' energy: -104.784
flat angles C4'-P-C4' energy: -95.804
flat angles P-C4'-P energy: -69.365
tors. eta vs tors. theta energy: -112.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1230.403344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.903344 (E_RNA)
where:
Base-Base interactions energy: -834.080
where: short stacking energy: -392.569
Base-Backbone interact. energy: 0.196
local terms energy: -434.020202
where:
bonds (distance) C4'-P energy: -80.954
bonds (distance) P-C4' energy: -96.125
flat angles C4'-P-C4' energy: -96.502
flat angles P-C4'-P energy: -67.658
tors. eta vs tors. theta energy: -92.782
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1142.230635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.730635 (E_RNA)
where:
Base-Base interactions energy: -749.747
where: short stacking energy: -325.899
Base-Backbone interact. energy: 0.297
local terms energy: -430.280516
where:
bonds (distance) C4'-P energy: -95.271
bonds (distance) P-C4' energy: -86.860
flat angles C4'-P-C4' energy: -98.736
flat angles P-C4'-P energy: -68.107
tors. eta vs tors. theta energy: -81.306
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -999.850157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.850157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.350157 (E_RNA)
where:
Base-Base interactions energy: -667.246
where: short stacking energy: -317.999
Base-Backbone interact. energy: -2.761
local terms energy: -367.343638
where:
bonds (distance) C4'-P energy: -82.891
bonds (distance) P-C4' energy: -79.027
flat angles C4'-P-C4' energy: -80.825
flat angles P-C4'-P energy: -58.799
tors. eta vs tors. theta energy: -65.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -894.234494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.234494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.734494 (E_RNA)
where:
Base-Base interactions energy: -543.543
where: short stacking energy: -274.716
Base-Backbone interact. energy: -4.068
local terms energy: -384.124076
where:
bonds (distance) C4'-P energy: -85.007
bonds (distance) P-C4' energy: -85.882
flat angles C4'-P-C4' energy: -87.580
flat angles P-C4'-P energy: -70.394
tors. eta vs tors. theta energy: -55.260
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -657.899516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.899516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.399516 (E_RNA)
where:
Base-Base interactions energy: -385.337
where: short stacking energy: -202.901
Base-Backbone interact. energy: -0.867
local terms energy: -309.195912
where:
bonds (distance) C4'-P energy: -78.306
bonds (distance) P-C4' energy: -87.254
flat angles C4'-P-C4' energy: -67.792
flat angles P-C4'-P energy: -58.278
tors. eta vs tors. theta energy: -17.566
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -689.578702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.078702 (E_RNA)
where:
Base-Base interactions energy: -419.956
where: short stacking energy: -178.380
Base-Backbone interact. energy: -0.236
local terms energy: -306.886873
where:
bonds (distance) C4'-P energy: -75.975
bonds (distance) P-C4' energy: -78.724
flat angles C4'-P-C4' energy: -86.661
flat angles P-C4'-P energy: -56.715
tors. eta vs tors. theta energy: -8.811
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -416.455873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.455873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.955873 (E_RNA)
where:
Base-Base interactions energy: -195.608
where: short stacking energy: -137.591
Base-Backbone interact. energy: 3.783
local terms energy: -262.131800
where:
bonds (distance) C4'-P energy: -78.580
bonds (distance) P-C4' energy: -81.748
flat angles C4'-P-C4' energy: -57.162
flat angles P-C4'-P energy: -36.459
tors. eta vs tors. theta energy: -8.182
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -457.741811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.741811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.241811 (E_RNA)
where:
Base-Base interactions energy: -221.110
where: short stacking energy: -153.820
Base-Backbone interact. energy: 1.724
local terms energy: -275.856444
where:
bonds (distance) C4'-P energy: -69.218
bonds (distance) P-C4' energy: -74.593
flat angles C4'-P-C4' energy: -80.294
flat angles P-C4'-P energy: -44.745
tors. eta vs tors. theta energy: -7.006
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1386.800699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.800699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.300699 (E_RNA)
where:
Base-Base interactions energy: -958.043
where: short stacking energy: -401.698
Base-Backbone interact. energy: -2.459
local terms energy: -463.799218
where:
bonds (distance) C4'-P energy: -87.373
bonds (distance) P-C4' energy: -104.353
flat angles C4'-P-C4' energy: -96.611
flat angles P-C4'-P energy: -72.183
tors. eta vs tors. theta energy: -103.279
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1323.371345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.371345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.871345 (E_RNA)
where:
Base-Base interactions energy: -886.654
where: short stacking energy: -396.257
Base-Backbone interact. energy: -1.590
local terms energy: -472.627585
where:
bonds (distance) C4'-P energy: -97.749
bonds (distance) P-C4' energy: -87.656
flat angles C4'-P-C4' energy: -103.133
flat angles P-C4'-P energy: -72.178
tors. eta vs tors. theta energy: -111.911
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1296.612538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.612538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.112538 (E_RNA)
where:
Base-Base interactions energy: -897.524
where: short stacking energy: -407.864
Base-Backbone interact. energy: -2.369
local terms energy: -434.219905
where:
bonds (distance) C4'-P energy: -94.831
bonds (distance) P-C4' energy: -87.506
flat angles C4'-P-C4' energy: -97.089
flat angles P-C4'-P energy: -59.250
tors. eta vs tors. theta energy: -95.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1105.706517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.206517 (E_RNA)
where:
Base-Base interactions energy: -758.759
where: short stacking energy: -337.793
Base-Backbone interact. energy: -1.205
local terms energy: -383.243386
where:
bonds (distance) C4'-P energy: -77.170
bonds (distance) P-C4' energy: -78.548
flat angles C4'-P-C4' energy: -86.611
flat angles P-C4'-P energy: -59.938
tors. eta vs tors. theta energy: -80.977
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -998.468729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.968729 (E_RNA)
where:
Base-Base interactions energy: -668.166
where: short stacking energy: -291.675
Base-Backbone interact. energy: 1.604
local terms energy: -369.406353
where:
bonds (distance) C4'-P energy: -83.366
bonds (distance) P-C4' energy: -91.993
flat angles C4'-P-C4' energy: -91.554
flat angles P-C4'-P energy: -36.197
tors. eta vs tors. theta energy: -66.296
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -854.038660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.038660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.538660 (E_RNA)
where:
Base-Base interactions energy: -525.860
where: short stacking energy: -258.774
Base-Backbone interact. energy: -2.894
local terms energy: -362.784793
where:
bonds (distance) C4'-P energy: -87.210
bonds (distance) P-C4' energy: -83.728
flat angles C4'-P-C4' energy: -94.321
flat angles P-C4'-P energy: -42.911
tors. eta vs tors. theta energy: -54.615
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -721.345388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.845388 (E_RNA)
where:
Base-Base interactions energy: -414.165
where: short stacking energy: -227.475
Base-Backbone interact. energy: -0.102
local terms energy: -344.578273
where:
bonds (distance) C4'-P energy: -90.925
bonds (distance) P-C4' energy: -84.875
flat angles C4'-P-C4' energy: -76.012
flat angles P-C4'-P energy: -54.091
tors. eta vs tors. theta energy: -38.676
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -650.560853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.560853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.060853 (E_RNA)
where:
Base-Base interactions energy: -413.833
where: short stacking energy: -209.271
Base-Backbone interact. energy: 3.817
local terms energy: -278.044644
where:
bonds (distance) C4'-P energy: -75.691
bonds (distance) P-C4' energy: -74.316
flat angles C4'-P-C4' energy: -71.091
flat angles P-C4'-P energy: -35.145
tors. eta vs tors. theta energy: -21.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -485.273270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.273270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.773270 (E_RNA)
where:
Base-Base interactions energy: -257.094
where: short stacking energy: -147.831
Base-Backbone interact. energy: -2.026
local terms energy: -263.653130
where:
bonds (distance) C4'-P energy: -78.732
bonds (distance) P-C4' energy: -83.213
flat angles C4'-P-C4' energy: -78.789
flat angles P-C4'-P energy: -28.102
tors. eta vs tors. theta energy: 5.182
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -328.973901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.973901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.473901 (E_RNA)
where:
Base-Base interactions energy: -128.590
where: short stacking energy: -120.386
Base-Backbone interact. energy: -2.491
local terms energy: -235.393271
where:
bonds (distance) C4'-P energy: -76.492
bonds (distance) P-C4' energy: -78.029
flat angles C4'-P-C4' energy: -62.437
flat angles P-C4'-P energy: -29.322
tors. eta vs tors. theta energy: 10.885
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1383.323512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.323512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.823512 (E_RNA)
where:
Base-Base interactions energy: -958.700
where: short stacking energy: -425.415
Base-Backbone interact. energy: -3.851
local terms energy: -458.273360
where:
bonds (distance) C4'-P energy: -89.001
bonds (distance) P-C4' energy: -105.629
flat angles C4'-P-C4' energy: -101.333
flat angles P-C4'-P energy: -60.484
tors. eta vs tors. theta energy: -101.826
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1347.990853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.990853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.490853 (E_RNA)
where:
Base-Base interactions energy: -940.812
where: short stacking energy: -428.143
Base-Backbone interact. energy: -0.879
local terms energy: -443.800274
where:
bonds (distance) C4'-P energy: -71.913
bonds (distance) P-C4' energy: -88.173
flat angles C4'-P-C4' energy: -98.438
flat angles P-C4'-P energy: -70.766
tors. eta vs tors. theta energy: -114.510
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1219.389154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.389154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.889154 (E_RNA)
where:
Base-Base interactions energy: -842.725
where: short stacking energy: -391.064
Base-Backbone interact. energy: -0.358
local terms energy: -413.805928
where:
bonds (distance) C4'-P energy: -79.299
bonds (distance) P-C4' energy: -80.858
flat angles C4'-P-C4' energy: -90.405
flat angles P-C4'-P energy: -61.036
tors. eta vs tors. theta energy: -102.208
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1094.486479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.486479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.986479 (E_RNA)
where:
Base-Base interactions energy: -730.158
where: short stacking energy: -336.559
Base-Backbone interact. energy: -2.745
local terms energy: -399.083221
where:
bonds (distance) C4'-P energy: -83.244
bonds (distance) P-C4' energy: -87.495
flat angles C4'-P-C4' energy: -93.597
flat angles P-C4'-P energy: -59.892
tors. eta vs tors. theta energy: -74.856
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1004.372367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.372367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.872367 (E_RNA)
where:
Base-Base interactions energy: -663.838
where: short stacking energy: -284.097
Base-Backbone interact. energy: 0.957
local terms energy: -378.991552
where:
bonds (distance) C4'-P energy: -82.112
bonds (distance) P-C4' energy: -98.030
flat angles C4'-P-C4' energy: -86.122
flat angles P-C4'-P energy: -50.207
tors. eta vs tors. theta energy: -62.520
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -823.116342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.116342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.616342 (E_RNA)
where:
Base-Base interactions energy: -504.478
where: short stacking energy: -267.508
Base-Backbone interact. energy: -2.827
local terms energy: -353.311566
where:
bonds (distance) C4'-P energy: -78.625
bonds (distance) P-C4' energy: -84.079
flat angles C4'-P-C4' energy: -86.204
flat angles P-C4'-P energy: -48.141
tors. eta vs tors. theta energy: -56.262
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -770.031995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.031995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.531995 (E_RNA)
where:
Base-Base interactions energy: -478.117
where: short stacking energy: -228.541
Base-Backbone interact. energy: -2.106
local terms energy: -327.308879
where:
bonds (distance) C4'-P energy: -67.049
bonds (distance) P-C4' energy: -86.329
flat angles C4'-P-C4' energy: -72.332
flat angles P-C4'-P energy: -58.297
tors. eta vs tors. theta energy: -43.300
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -591.024216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.024216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.524216 (E_RNA)
where:
Base-Base interactions energy: -333.964
where: short stacking energy: -174.285
Base-Backbone interact. energy: -2.632
local terms energy: -291.927961
where:
bonds (distance) C4'-P energy: -86.746
bonds (distance) P-C4' energy: -65.067
flat angles C4'-P-C4' energy: -74.156
flat angles P-C4'-P energy: -52.339
tors. eta vs tors. theta energy: -13.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -502.967069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.967069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.467069 (E_RNA)
where:
Base-Base interactions energy: -262.054
where: short stacking energy: -152.227
Base-Backbone interact. energy: 2.338
local terms energy: -280.750750
where:
bonds (distance) C4'-P energy: -83.106
bonds (distance) P-C4' energy: -85.077
flat angles C4'-P-C4' energy: -73.152
flat angles P-C4'-P energy: -38.970
tors. eta vs tors. theta energy: -0.445
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -353.641177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.641177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.141177 (E_RNA)
where:
Base-Base interactions energy: -130.088
where: short stacking energy: -115.042
Base-Backbone interact. energy: 0.426
local terms energy: -261.479028
where:
bonds (distance) C4'-P energy: -78.259
bonds (distance) P-C4' energy: -79.684
flat angles C4'-P-C4' energy: -68.064
flat angles P-C4'-P energy: -56.852
tors. eta vs tors. theta energy: 21.380
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1364.658966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.658966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.158966 (E_RNA)
where:
Base-Base interactions energy: -950.396
where: short stacking energy: -387.269
Base-Backbone interact. energy: -4.096
local terms energy: -447.667413
where:
bonds (distance) C4'-P energy: -87.155
bonds (distance) P-C4' energy: -102.096
flat angles C4'-P-C4' energy: -105.458
flat angles P-C4'-P energy: -61.269
tors. eta vs tors. theta energy: -91.690
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1342.279644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.279644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.779644 (E_RNA)
where:
Base-Base interactions energy: -899.742
where: short stacking energy: -403.008
Base-Backbone interact. energy: -1.940
local terms energy: -478.097717
where:
bonds (distance) C4'-P energy: -96.396
bonds (distance) P-C4' energy: -96.770
flat angles C4'-P-C4' energy: -100.796
flat angles P-C4'-P energy: -69.153
tors. eta vs tors. theta energy: -114.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1240.714502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.714502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.214502 (E_RNA)
where:
Base-Base interactions energy: -853.029
where: short stacking energy: -397.754
Base-Backbone interact. energy: -0.261
local terms energy: -424.924782
where:
bonds (distance) C4'-P energy: -87.044
bonds (distance) P-C4' energy: -87.864
flat angles C4'-P-C4' energy: -101.965
flat angles P-C4'-P energy: -50.843
tors. eta vs tors. theta energy: -97.208
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1073.264766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.264766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.764766 (E_RNA)
where:
Base-Base interactions energy: -680.403
where: short stacking energy: -320.744
Base-Backbone interact. energy: -0.598
local terms energy: -429.763808
where:
bonds (distance) C4'-P energy: -95.895
bonds (distance) P-C4' energy: -93.656
flat angles C4'-P-C4' energy: -99.143
flat angles P-C4'-P energy: -53.437
tors. eta vs tors. theta energy: -87.633
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1037.545049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.545049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.045049 (E_RNA)
where:
Base-Base interactions energy: -699.299
where: short stacking energy: -311.389
Base-Backbone interact. energy: -3.447
local terms energy: -372.299268
where:
bonds (distance) C4'-P energy: -89.237
bonds (distance) P-C4' energy: -90.423
flat angles C4'-P-C4' energy: -84.425
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -55.463
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -880.103318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.103318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.603318 (E_RNA)
where:
Base-Base interactions energy: -545.160
where: short stacking energy: -262.028
Base-Backbone interact. energy: 0.067
local terms energy: -372.510430
where:
bonds (distance) C4'-P energy: -77.638
bonds (distance) P-C4' energy: -90.854
flat angles C4'-P-C4' energy: -83.962
flat angles P-C4'-P energy: -60.009
tors. eta vs tors. theta energy: -60.048
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -821.140883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.140883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.640883 (E_RNA)
where:
Base-Base interactions energy: -568.875
where: short stacking energy: -267.990
Base-Backbone interact. energy: -1.946
local terms energy: -287.820377
where:
bonds (distance) C4'-P energy: -70.190
bonds (distance) P-C4' energy: -64.729
flat angles C4'-P-C4' energy: -83.027
flat angles P-C4'-P energy: -30.209
tors. eta vs tors. theta energy: -39.666
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -587.003576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.003576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.503576 (E_RNA)
where:
Base-Base interactions energy: -348.569
where: short stacking energy: -189.052
Base-Backbone interact. energy: 1.242
local terms energy: -277.176199
where:
bonds (distance) C4'-P energy: -74.479
bonds (distance) P-C4' energy: -82.771
flat angles C4'-P-C4' energy: -59.235
flat angles P-C4'-P energy: -35.671
tors. eta vs tors. theta energy: -25.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -480.004578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.004578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.504578 (E_RNA)
where:
Base-Base interactions energy: -263.797
where: short stacking energy: -131.695
Base-Backbone interact. energy: -2.051
local terms energy: -251.657206
where:
bonds (distance) C4'-P energy: -72.732
bonds (distance) P-C4' energy: -73.664
flat angles C4'-P-C4' energy: -67.736
flat angles P-C4'-P energy: -37.818
tors. eta vs tors. theta energy: 0.293
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -329.059609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.059609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.559609 (E_RNA)
where:
Base-Base interactions energy: -138.807
where: short stacking energy: -90.541
Base-Backbone interact. energy: -2.152
local terms energy: -225.600140
where:
bonds (distance) C4'-P energy: -66.645
bonds (distance) P-C4' energy: -74.419
flat angles C4'-P-C4' energy: -63.790
flat angles P-C4'-P energy: -39.816
tors. eta vs tors. theta energy: 19.069
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1378.707675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.707675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.207675 (E_RNA)
where:
Base-Base interactions energy: -961.390
where: short stacking energy: -404.942
Base-Backbone interact. energy: -2.627
local terms energy: -452.191463
where:
bonds (distance) C4'-P energy: -78.198
bonds (distance) P-C4' energy: -103.709
flat angles C4'-P-C4' energy: -98.220
flat angles P-C4'-P energy: -75.549
tors. eta vs tors. theta energy: -96.515
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1388.053847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.053847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.553847 (E_RNA)
where:
Base-Base interactions energy: -945.398
where: short stacking energy: -444.924
Base-Backbone interact. energy: 1.691
local terms energy: -481.847236
where:
bonds (distance) C4'-P energy: -91.290
bonds (distance) P-C4' energy: -89.124
flat angles C4'-P-C4' energy: -104.213
flat angles P-C4'-P energy: -65.231
tors. eta vs tors. theta energy: -131.989
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1223.499025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.499025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.999025 (E_RNA)
where:
Base-Base interactions energy: -842.861
where: short stacking energy: -357.870
Base-Backbone interact. energy: -1.963
local terms energy: -416.175096
where:
bonds (distance) C4'-P energy: -81.008
bonds (distance) P-C4' energy: -92.480
flat angles C4'-P-C4' energy: -93.340
flat angles P-C4'-P energy: -68.420
tors. eta vs tors. theta energy: -80.927
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1079.294239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.294239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.794239 (E_RNA)
where:
Base-Base interactions energy: -728.803
where: short stacking energy: -328.827
Base-Backbone interact. energy: 0.503
local terms energy: -388.494444
where:
bonds (distance) C4'-P energy: -99.316
bonds (distance) P-C4' energy: -90.169
flat angles C4'-P-C4' energy: -76.735
flat angles P-C4'-P energy: -50.344
tors. eta vs tors. theta energy: -71.930
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -996.562534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.562534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.062534 (E_RNA)
where:
Base-Base interactions energy: -666.182
where: short stacking energy: -312.668
Base-Backbone interact. energy: 1.471
local terms energy: -369.350901
where:
bonds (distance) C4'-P energy: -66.856
bonds (distance) P-C4' energy: -90.435
flat angles C4'-P-C4' energy: -80.677
flat angles P-C4'-P energy: -64.293
tors. eta vs tors. theta energy: -67.089
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -921.415448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.415448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.915448 (E_RNA)
where:
Base-Base interactions energy: -614.719
where: short stacking energy: -265.426
Base-Backbone interact. energy: -1.015
local terms energy: -343.181182
where:
bonds (distance) C4'-P energy: -70.150
bonds (distance) P-C4' energy: -90.121
flat angles C4'-P-C4' energy: -69.787
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -58.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -847.839945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.339945 (E_RNA)
where:
Base-Base interactions energy: -528.171
where: short stacking energy: -278.691
Base-Backbone interact. energy: 2.074
local terms energy: -359.242987
where:
bonds (distance) C4'-P energy: -86.965
bonds (distance) P-C4' energy: -75.018
flat angles C4'-P-C4' energy: -86.284
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -60.882
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -603.360630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.360630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.860630 (E_RNA)
where:
Base-Base interactions energy: -344.883
where: short stacking energy: -200.630
Base-Backbone interact. energy: 0.366
local terms energy: -296.344043
where:
bonds (distance) C4'-P energy: -67.538
bonds (distance) P-C4' energy: -77.129
flat angles C4'-P-C4' energy: -86.422
flat angles P-C4'-P energy: -41.963
tors. eta vs tors. theta energy: -23.293
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -467.873007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.373007 (E_RNA)
where:
Base-Base interactions energy: -227.805
where: short stacking energy: -140.061
Base-Backbone interact. energy: -1.739
local terms energy: -275.829680
where:
bonds (distance) C4'-P energy: -65.331
bonds (distance) P-C4' energy: -89.034
flat angles C4'-P-C4' energy: -81.130
flat angles P-C4'-P energy: -44.291
tors. eta vs tors. theta energy: 3.956
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -365.572501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.572501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.072501 (E_RNA)
where:
Base-Base interactions energy: -168.665
where: short stacking energy: -113.730
Base-Backbone interact. energy: -2.416
local terms energy: -231.991610
where:
bonds (distance) C4'-P energy: -71.829
bonds (distance) P-C4' energy: -64.147
flat angles C4'-P-C4' energy: -63.642
flat angles P-C4'-P energy: -45.664
tors. eta vs tors. theta energy: 13.290
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1369.430914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.430914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.930914 (E_RNA)
where:
Base-Base interactions energy: -936.527
where: short stacking energy: -386.431
Base-Backbone interact. energy: -5.040
local terms energy: -465.363677
where:
bonds (distance) C4'-P energy: -101.843
bonds (distance) P-C4' energy: -97.949
flat angles C4'-P-C4' energy: -96.331
flat angles P-C4'-P energy: -72.064
tors. eta vs tors. theta energy: -97.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1367.351528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.351528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.851528 (E_RNA)
where:
Base-Base interactions energy: -901.781
where: short stacking energy: -426.267
Base-Backbone interact. energy: -0.498
local terms energy: -502.572489
where:
bonds (distance) C4'-P energy: -97.659
bonds (distance) P-C4' energy: -98.494
flat angles C4'-P-C4' energy: -102.759
flat angles P-C4'-P energy: -75.990
tors. eta vs tors. theta energy: -127.670
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1212.913838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.913838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.413838 (E_RNA)
where:
Base-Base interactions energy: -829.606
where: short stacking energy: -362.198
Base-Backbone interact. energy: -0.295
local terms energy: -420.513057
where:
bonds (distance) C4'-P energy: -90.153
bonds (distance) P-C4' energy: -98.169
flat angles C4'-P-C4' energy: -93.911
flat angles P-C4'-P energy: -60.422
tors. eta vs tors. theta energy: -77.859
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1115.209946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.209946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.709946 (E_RNA)
where:
Base-Base interactions energy: -757.293
where: short stacking energy: -319.333
Base-Backbone interact. energy: 3.028
local terms energy: -398.444719
where:
bonds (distance) C4'-P energy: -79.716
bonds (distance) P-C4' energy: -92.721
flat angles C4'-P-C4' energy: -96.397
flat angles P-C4'-P energy: -53.751
tors. eta vs tors. theta energy: -75.859
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -990.875518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.875518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.375518 (E_RNA)
where:
Base-Base interactions energy: -656.996
where: short stacking energy: -311.725
Base-Backbone interact. energy: 5.939
local terms energy: -377.318726
where:
bonds (distance) C4'-P energy: -82.758
bonds (distance) P-C4' energy: -86.022
flat angles C4'-P-C4' energy: -86.162
flat angles P-C4'-P energy: -52.581
tors. eta vs tors. theta energy: -69.794
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -962.022765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.022765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.522765 (E_RNA)
where:
Base-Base interactions energy: -632.527
where: short stacking energy: -292.702
Base-Backbone interact. energy: 0.199
local terms energy: -367.195145
where:
bonds (distance) C4'-P energy: -79.474
bonds (distance) P-C4' energy: -83.534
flat angles C4'-P-C4' energy: -90.836
flat angles P-C4'-P energy: -51.736
tors. eta vs tors. theta energy: -61.616
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -813.248026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.248026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.748026 (E_RNA)
where:
Base-Base interactions energy: -508.235
where: short stacking energy: -253.600
Base-Backbone interact. energy: 0.261
local terms energy: -342.774667
where:
bonds (distance) C4'-P energy: -69.781
bonds (distance) P-C4' energy: -87.077
flat angles C4'-P-C4' energy: -87.450
flat angles P-C4'-P energy: -52.284
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -650.531667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.531667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.031667 (E_RNA)
where:
Base-Base interactions energy: -358.539
where: short stacking energy: -212.364
Base-Backbone interact. energy: -0.698
local terms energy: -328.794470
where:
bonds (distance) C4'-P energy: -81.206
bonds (distance) P-C4' energy: -80.360
flat angles C4'-P-C4' energy: -83.521
flat angles P-C4'-P energy: -45.846
tors. eta vs tors. theta energy: -37.862
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -396.537483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.537483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.037483 (E_RNA)
where:
Base-Base interactions energy: -180.121
where: short stacking energy: -141.925
Base-Backbone interact. energy: 1.830
local terms energy: -255.745917
where:
bonds (distance) C4'-P energy: -69.698
bonds (distance) P-C4' energy: -69.604
flat angles C4'-P-C4' energy: -70.926
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -2.951
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -412.011446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.011446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.511446 (E_RNA)
where:
Base-Base interactions energy: -215.643
where: short stacking energy: -124.533
Base-Backbone interact. energy: -1.051
local terms energy: -232.817231
where:
bonds (distance) C4'-P energy: -68.660
bonds (distance) P-C4' energy: -76.616
flat angles C4'-P-C4' energy: -71.622
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: 12.840
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1378.762447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.762447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.262447 (E_RNA)
where:
Base-Base interactions energy: -946.250
where: short stacking energy: -407.149
Base-Backbone interact. energy: 2.656
local terms energy: -472.668460
where:
bonds (distance) C4'-P energy: -97.948
bonds (distance) P-C4' energy: -96.059
flat angles C4'-P-C4' energy: -89.832
flat angles P-C4'-P energy: -80.716
tors. eta vs tors. theta energy: -108.113
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1368.656588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.156588 (E_RNA)
where:
Base-Base interactions energy: -908.442
where: short stacking energy: -422.376
Base-Backbone interact. energy: -3.773
local terms energy: -493.941732
where:
bonds (distance) C4'-P energy: -103.294
bonds (distance) P-C4' energy: -100.383
flat angles C4'-P-C4' energy: -102.928
flat angles P-C4'-P energy: -69.469
tors. eta vs tors. theta energy: -117.869
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1212.987878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.987878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.487878 (E_RNA)
where:
Base-Base interactions energy: -838.670
where: short stacking energy: -368.574
Base-Backbone interact. energy: 1.514
local terms energy: -413.331055
where:
bonds (distance) C4'-P energy: -73.024
bonds (distance) P-C4' energy: -94.183
flat angles C4'-P-C4' energy: -100.634
flat angles P-C4'-P energy: -57.556
tors. eta vs tors. theta energy: -87.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1129.392347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.392347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.892347 (E_RNA)
where:
Base-Base interactions energy: -746.601
where: short stacking energy: -328.693
Base-Backbone interact. energy: -0.773
local terms energy: -419.517997
where:
bonds (distance) C4'-P energy: -89.987
bonds (distance) P-C4' energy: -99.864
flat angles C4'-P-C4' energy: -86.197
flat angles P-C4'-P energy: -59.242
tors. eta vs tors. theta energy: -84.228
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -984.778458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.778458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.278458 (E_RNA)
where:
Base-Base interactions energy: -627.456
where: short stacking energy: -292.152
Base-Backbone interact. energy: -4.159
local terms energy: -390.663264
where:
bonds (distance) C4'-P energy: -76.173
bonds (distance) P-C4' energy: -97.548
flat angles C4'-P-C4' energy: -90.783
flat angles P-C4'-P energy: -69.709
tors. eta vs tors. theta energy: -56.450
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -895.231837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.731837 (E_RNA)
where:
Base-Base interactions energy: -583.359
where: short stacking energy: -267.270
Base-Backbone interact. energy: 4.382
local terms energy: -353.754212
where:
bonds (distance) C4'-P energy: -80.837
bonds (distance) P-C4' energy: -81.822
flat angles C4'-P-C4' energy: -68.189
flat angles P-C4'-P energy: -63.947
tors. eta vs tors. theta energy: -58.959
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -825.411184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.411184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.911184 (E_RNA)
where:
Base-Base interactions energy: -544.033
where: short stacking energy: -263.290
Base-Backbone interact. energy: -2.045
local terms energy: -316.833618
where:
bonds (distance) C4'-P energy: -62.760
bonds (distance) P-C4' energy: -76.118
flat angles C4'-P-C4' energy: -86.438
flat angles P-C4'-P energy: -49.128
tors. eta vs tors. theta energy: -42.390
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -629.747189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.747189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.247189 (E_RNA)
where:
Base-Base interactions energy: -385.051
where: short stacking energy: -182.448
Base-Backbone interact. energy: -1.494
local terms energy: -280.702846
where:
bonds (distance) C4'-P energy: -72.417
bonds (distance) P-C4' energy: -83.320
flat angles C4'-P-C4' energy: -59.809
flat angles P-C4'-P energy: -46.873
tors. eta vs tors. theta energy: -18.284
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -380.903260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.903260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.403260 (E_RNA)
where:
Base-Base interactions energy: -160.394
where: short stacking energy: -135.700
Base-Backbone interact. energy: -0.824
local terms energy: -257.185878
where:
bonds (distance) C4'-P energy: -75.898
bonds (distance) P-C4' energy: -59.585
flat angles C4'-P-C4' energy: -66.222
flat angles P-C4'-P energy: -49.960
tors. eta vs tors. theta energy: -5.521
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -419.396144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.396144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.896144 (E_RNA)
where:
Base-Base interactions energy: -194.663
where: short stacking energy: -139.787
Base-Backbone interact. energy: -4.204
local terms energy: -258.028661
where:
bonds (distance) C4'-P energy: -60.305
bonds (distance) P-C4' energy: -77.281
flat angles C4'-P-C4' energy: -69.920
flat angles P-C4'-P energy: -43.400
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1396.574796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.574796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.074796 (E_RNA)
where:
Base-Base interactions energy: -950.759
where: short stacking energy: -435.633
Base-Backbone interact. energy: -0.974
local terms energy: -482.342256
where:
bonds (distance) C4'-P energy: -97.354
bonds (distance) P-C4' energy: -79.418
flat angles C4'-P-C4' energy: -103.588
flat angles P-C4'-P energy: -78.364
tors. eta vs tors. theta energy: -123.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1332.951190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.451190 (E_RNA)
where:
Base-Base interactions energy: -909.753
where: short stacking energy: -398.416
Base-Backbone interact. energy: -1.849
local terms energy: -458.849056
where:
bonds (distance) C4'-P energy: -89.109
bonds (distance) P-C4' energy: -100.286
flat angles C4'-P-C4' energy: -102.209
flat angles P-C4'-P energy: -73.262
tors. eta vs tors. theta energy: -93.983
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1188.709955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.709955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.209955 (E_RNA)
where:
Base-Base interactions energy: -809.896
where: short stacking energy: -375.867
Base-Backbone interact. energy: -3.860
local terms energy: -412.454310
where:
bonds (distance) C4'-P energy: -86.866
bonds (distance) P-C4' energy: -85.746
flat angles C4'-P-C4' energy: -100.111
flat angles P-C4'-P energy: -55.469
tors. eta vs tors. theta energy: -84.262
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1077.710382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.710382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.210382 (E_RNA)
where:
Base-Base interactions energy: -728.249
where: short stacking energy: -300.416
Base-Backbone interact. energy: -0.328
local terms energy: -386.633436
where:
bonds (distance) C4'-P energy: -78.763
bonds (distance) P-C4' energy: -101.538
flat angles C4'-P-C4' energy: -95.000
flat angles P-C4'-P energy: -45.156
tors. eta vs tors. theta energy: -66.177
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -970.158131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.158131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.658131 (E_RNA)
where:
Base-Base interactions energy: -651.966
where: short stacking energy: -295.046
Base-Backbone interact. energy: 1.041
local terms energy: -356.732937
where:
bonds (distance) C4'-P energy: -73.154
bonds (distance) P-C4' energy: -94.493
flat angles C4'-P-C4' energy: -84.710
flat angles P-C4'-P energy: -52.941
tors. eta vs tors. theta energy: -51.435
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -894.021065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.521065 (E_RNA)
where:
Base-Base interactions energy: -574.657
where: short stacking energy: -269.405
Base-Backbone interact. energy: -0.205
local terms energy: -356.658964
where:
bonds (distance) C4'-P energy: -86.723
bonds (distance) P-C4' energy: -95.184
flat angles C4'-P-C4' energy: -66.138
flat angles P-C4'-P energy: -59.035
tors. eta vs tors. theta energy: -49.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -796.618128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.618128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.118128 (E_RNA)
where:
Base-Base interactions energy: -495.277
where: short stacking energy: -240.032
Base-Backbone interact. energy: -4.176
local terms energy: -334.665214
where:
bonds (distance) C4'-P energy: -71.400
bonds (distance) P-C4' energy: -90.636
flat angles C4'-P-C4' energy: -77.637
flat angles P-C4'-P energy: -54.717
tors. eta vs tors. theta energy: -40.275
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -552.585471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.585471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.085471 (E_RNA)
where:
Base-Base interactions energy: -312.329
where: short stacking energy: -158.125
Base-Backbone interact. energy: 3.181
local terms energy: -280.937663
where:
bonds (distance) C4'-P energy: -76.016
bonds (distance) P-C4' energy: -72.238
flat angles C4'-P-C4' energy: -77.303
flat angles P-C4'-P energy: -48.757
tors. eta vs tors. theta energy: -6.624
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -449.545673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.545673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.045673 (E_RNA)
where:
Base-Base interactions energy: -204.749
where: short stacking energy: -140.506
Base-Backbone interact. energy: -1.654
local terms energy: -280.641939
where:
bonds (distance) C4'-P energy: -83.776
bonds (distance) P-C4' energy: -76.673
flat angles C4'-P-C4' energy: -86.140
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: 7.450
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -370.330610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.330610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.830610 (E_RNA)
where:
Base-Base interactions energy: -174.427
where: short stacking energy: -103.280
Base-Backbone interact. energy: 1.529
local terms energy: -234.931629
where:
bonds (distance) C4'-P energy: -71.388
bonds (distance) P-C4' energy: -86.422
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -38.552
tors. eta vs tors. theta energy: 29.918
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1414.912098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.912098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.412098 (E_RNA)
where:
Base-Base interactions energy: -948.156
where: short stacking energy: -456.728
Base-Backbone interact. energy: -0.095
local terms energy: -504.161028
where:
bonds (distance) C4'-P energy: -101.022
bonds (distance) P-C4' energy: -111.940
flat angles C4'-P-C4' energy: -107.504
flat angles P-C4'-P energy: -56.681
tors. eta vs tors. theta energy: -127.015
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1343.517177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.517177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.017177 (E_RNA)
where:
Base-Base interactions energy: -921.036
where: short stacking energy: -399.418
Base-Backbone interact. energy: -0.573
local terms energy: -459.408370
where:
bonds (distance) C4'-P energy: -90.938
bonds (distance) P-C4' energy: -94.717
flat angles C4'-P-C4' energy: -98.627
flat angles P-C4'-P energy: -70.720
tors. eta vs tors. theta energy: -104.405
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1184.283378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.283378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.783378 (E_RNA)
where:
Base-Base interactions energy: -794.544
where: short stacking energy: -374.895
Base-Backbone interact. energy: -0.227
local terms energy: -427.012501
where:
bonds (distance) C4'-P energy: -83.021
bonds (distance) P-C4' energy: -102.727
flat angles C4'-P-C4' energy: -87.427
flat angles P-C4'-P energy: -66.945
tors. eta vs tors. theta energy: -86.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1125.857725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.357725 (E_RNA)
where:
Base-Base interactions energy: -749.101
where: short stacking energy: -363.542
Base-Backbone interact. energy: -2.334
local terms energy: -411.922721
where:
bonds (distance) C4'-P energy: -78.052
bonds (distance) P-C4' energy: -90.555
flat angles C4'-P-C4' energy: -90.214
flat angles P-C4'-P energy: -63.576
tors. eta vs tors. theta energy: -89.526
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -950.076557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.076557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.576557 (E_RNA)
where:
Base-Base interactions energy: -597.654
where: short stacking energy: -282.492
Base-Backbone interact. energy: -0.387
local terms energy: -389.535026
where:
bonds (distance) C4'-P energy: -87.771
bonds (distance) P-C4' energy: -75.702
flat angles C4'-P-C4' energy: -100.113
flat angles P-C4'-P energy: -63.256
tors. eta vs tors. theta energy: -62.693
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -900.013864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.013864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.513864 (E_RNA)
where:
Base-Base interactions energy: -591.793
where: short stacking energy: -290.509
Base-Backbone interact. energy: -0.027
local terms energy: -345.694387
where:
bonds (distance) C4'-P energy: -74.073
bonds (distance) P-C4' energy: -76.873
flat angles C4'-P-C4' energy: -81.857
flat angles P-C4'-P energy: -54.791
tors. eta vs tors. theta energy: -58.101
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -713.295897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.295897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.795897 (E_RNA)
where:
Base-Base interactions energy: -435.550
where: short stacking energy: -219.738
Base-Backbone interact. energy: 1.165
local terms energy: -316.410266
where:
bonds (distance) C4'-P energy: -83.077
bonds (distance) P-C4' energy: -63.305
flat angles C4'-P-C4' energy: -93.324
flat angles P-C4'-P energy: -48.804
tors. eta vs tors. theta energy: -27.901
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -649.488484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.488484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.988484 (E_RNA)
where:
Base-Base interactions energy: -386.019
where: short stacking energy: -185.950
Base-Backbone interact. energy: 1.935
local terms energy: -302.904621
where:
bonds (distance) C4'-P energy: -74.398
bonds (distance) P-C4' energy: -93.661
flat angles C4'-P-C4' energy: -79.185
flat angles P-C4'-P energy: -43.387
tors. eta vs tors. theta energy: -12.274
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -435.049286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.049286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.549286 (E_RNA)
where:
Base-Base interactions energy: -209.383
where: short stacking energy: -140.191
Base-Backbone interact. energy: -1.130
local terms energy: -262.035514
where:
bonds (distance) C4'-P energy: -77.804
bonds (distance) P-C4' energy: -90.617
flat angles C4'-P-C4' energy: -56.422
flat angles P-C4'-P energy: -39.747
tors. eta vs tors. theta energy: 2.554
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -320.648637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.148637 (E_RNA)
where:
Base-Base interactions energy: -115.077
where: short stacking energy: -105.213
Base-Backbone interact. energy: -0.459
local terms energy: -242.612791
where:
bonds (distance) C4'-P energy: -60.757
bonds (distance) P-C4' energy: -85.869
flat angles C4'-P-C4' energy: -68.515
flat angles P-C4'-P energy: -46.189
tors. eta vs tors. theta energy: 18.717
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1406.756918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.756918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.256918 (E_RNA)
where:
Base-Base interactions energy: -958.662
where: short stacking energy: -444.723
Base-Backbone interact. energy: 2.105
local terms energy: -487.700436
where:
bonds (distance) C4'-P energy: -86.467
bonds (distance) P-C4' energy: -94.882
flat angles C4'-P-C4' energy: -104.562
flat angles P-C4'-P energy: -79.946
tors. eta vs tors. theta energy: -121.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1339.690734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.190734 (E_RNA)
where:
Base-Base interactions energy: -916.442
where: short stacking energy: -398.050
Base-Backbone interact. energy: -4.435
local terms energy: -456.313560
where:
bonds (distance) C4'-P energy: -93.853
bonds (distance) P-C4' energy: -92.586
flat angles C4'-P-C4' energy: -102.615
flat angles P-C4'-P energy: -59.620
tors. eta vs tors. theta energy: -107.639
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1258.369796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.369796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.869796 (E_RNA)
where:
Base-Base interactions energy: -849.160
where: short stacking energy: -391.674
Base-Backbone interact. energy: -2.386
local terms energy: -444.324151
where:
bonds (distance) C4'-P energy: -86.621
bonds (distance) P-C4' energy: -80.118
flat angles C4'-P-C4' energy: -102.286
flat angles P-C4'-P energy: -75.801
tors. eta vs tors. theta energy: -99.498
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1125.311670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.311670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.811670 (E_RNA)
where:
Base-Base interactions energy: -759.580
where: short stacking energy: -346.712
Base-Backbone interact. energy: -2.738
local terms energy: -400.494046
where:
bonds (distance) C4'-P energy: -81.826
bonds (distance) P-C4' energy: -80.179
flat angles C4'-P-C4' energy: -91.018
flat angles P-C4'-P energy: -62.417
tors. eta vs tors. theta energy: -85.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -970.603607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.603607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.103607 (E_RNA)
where:
Base-Base interactions energy: -640.351
where: short stacking energy: -296.851
Base-Backbone interact. energy: -1.211
local terms energy: -366.541962
where:
bonds (distance) C4'-P energy: -84.765
bonds (distance) P-C4' energy: -78.300
flat angles C4'-P-C4' energy: -74.118
flat angles P-C4'-P energy: -57.338
tors. eta vs tors. theta energy: -72.020
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -911.639258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.639258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.139258 (E_RNA)
where:
Base-Base interactions energy: -590.505
where: short stacking energy: -286.762
Base-Backbone interact. energy: -1.058
local terms energy: -357.576223
where:
bonds (distance) C4'-P energy: -88.107
bonds (distance) P-C4' energy: -83.572
flat angles C4'-P-C4' energy: -81.143
flat angles P-C4'-P energy: -47.238
tors. eta vs tors. theta energy: -57.516
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -726.068825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.068825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.568825 (E_RNA)
where:
Base-Base interactions energy: -459.768
where: short stacking energy: -224.910
Base-Backbone interact. energy: 0.756
local terms energy: -304.556077
where:
bonds (distance) C4'-P energy: -73.131
bonds (distance) P-C4' energy: -84.512
flat angles C4'-P-C4' energy: -78.909
flat angles P-C4'-P energy: -32.113
tors. eta vs tors. theta energy: -35.891
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -642.161813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.161813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.661813 (E_RNA)
where:
Base-Base interactions energy: -352.520
where: short stacking energy: -212.128
Base-Backbone interact. energy: 6.847
local terms energy: -333.988761
where:
bonds (distance) C4'-P energy: -91.750
bonds (distance) P-C4' energy: -71.244
flat angles C4'-P-C4' energy: -81.444
flat angles P-C4'-P energy: -54.877
tors. eta vs tors. theta energy: -34.674
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -444.396628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.896628 (E_RNA)
where:
Base-Base interactions energy: -252.467
where: short stacking energy: -158.328
Base-Backbone interact. energy: 1.060
local terms energy: -230.489588
where:
bonds (distance) C4'-P energy: -64.938
bonds (distance) P-C4' energy: -75.524
flat angles C4'-P-C4' energy: -58.889
flat angles P-C4'-P energy: -36.221
tors. eta vs tors. theta energy: 5.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -330.735670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.235670 (E_RNA)
where:
Base-Base interactions energy: -134.535
where: short stacking energy: -120.243
Base-Backbone interact. energy: -0.315
local terms energy: -233.386048
where:
bonds (distance) C4'-P energy: -76.890
bonds (distance) P-C4' energy: -69.739
flat angles C4'-P-C4' energy: -58.985
flat angles P-C4'-P energy: -34.416
tors. eta vs tors. theta energy: 6.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1402.539678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.539678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.039678 (E_RNA)
where:
Base-Base interactions energy: -964.888
where: short stacking energy: -450.946
Base-Backbone interact. energy: -3.226
local terms energy: -471.925494
where:
bonds (distance) C4'-P energy: -79.486
bonds (distance) P-C4' energy: -95.267
flat angles C4'-P-C4' energy: -100.538
flat angles P-C4'-P energy: -65.688
tors. eta vs tors. theta energy: -130.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1355.983845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.483845 (E_RNA)
where:
Base-Base interactions energy: -951.499
where: short stacking energy: -388.439
Base-Backbone interact. energy: -1.178
local terms energy: -440.806458
where:
bonds (distance) C4'-P energy: -92.265
bonds (distance) P-C4' energy: -91.918
flat angles C4'-P-C4' energy: -97.660
flat angles P-C4'-P energy: -65.629
tors. eta vs tors. theta energy: -93.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1242.332063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.332063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.832063 (E_RNA)
where:
Base-Base interactions energy: -847.246
where: short stacking energy: -354.938
Base-Backbone interact. energy: -2.820
local terms energy: -429.766814
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -101.888
flat angles C4'-P-C4' energy: -91.538
flat angles P-C4'-P energy: -57.117
tors. eta vs tors. theta energy: -76.237
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1087.837894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.837894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.337894 (E_RNA)
where:
Base-Base interactions energy: -719.186
where: short stacking energy: -337.953
Base-Backbone interact. energy: -2.061
local terms energy: -404.091489
where:
bonds (distance) C4'-P energy: -86.569
bonds (distance) P-C4' energy: -87.295
flat angles C4'-P-C4' energy: -78.872
flat angles P-C4'-P energy: -59.720
tors. eta vs tors. theta energy: -91.636
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1042.068359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.068359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.568359 (E_RNA)
where:
Base-Base interactions energy: -689.312
where: short stacking energy: -327.283
Base-Backbone interact. energy: -3.551
local terms energy: -386.705331
where:
bonds (distance) C4'-P energy: -80.766
bonds (distance) P-C4' energy: -94.126
flat angles C4'-P-C4' energy: -92.206
flat angles P-C4'-P energy: -50.234
tors. eta vs tors. theta energy: -69.373
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -939.036789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.536789 (E_RNA)
where:
Base-Base interactions energy: -617.034
where: short stacking energy: -294.941
Base-Backbone interact. energy: 0.770
local terms energy: -360.272838
where:
bonds (distance) C4'-P energy: -69.832
bonds (distance) P-C4' energy: -97.384
flat angles C4'-P-C4' energy: -86.474
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -61.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -735.126728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.126728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.626728 (E_RNA)
where:
Base-Base interactions energy: -451.733
where: short stacking energy: -225.645
Base-Backbone interact. energy: -1.015
local terms energy: -319.878725
where:
bonds (distance) C4'-P energy: -75.829
bonds (distance) P-C4' energy: -80.846
flat angles C4'-P-C4' energy: -85.224
flat angles P-C4'-P energy: -54.324
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -559.186050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.686050 (E_RNA)
where:
Base-Base interactions energy: -310.334
where: short stacking energy: -160.315
Base-Backbone interact. energy: -3.383
local terms energy: -282.969224
where:
bonds (distance) C4'-P energy: -68.930
bonds (distance) P-C4' energy: -87.204
flat angles C4'-P-C4' energy: -79.484
flat angles P-C4'-P energy: -45.702
tors. eta vs tors. theta energy: -1.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -481.972777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.972777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.472777 (E_RNA)
where:
Base-Base interactions energy: -230.914
where: short stacking energy: -138.841
Base-Backbone interact. energy: 0.565
local terms energy: -289.123548
where:
bonds (distance) C4'-P energy: -77.762
bonds (distance) P-C4' energy: -92.158
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -47.037
tors. eta vs tors. theta energy: -2.703
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -394.611547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.111547 (E_RNA)
where:
Base-Base interactions energy: -182.025
where: short stacking energy: -104.603
Base-Backbone interact. energy: 3.049
local terms energy: -253.135501
where:
bonds (distance) C4'-P energy: -71.233
bonds (distance) P-C4' energy: -79.947
flat angles C4'-P-C4' energy: -71.966
flat angles P-C4'-P energy: -51.132
tors. eta vs tors. theta energy: 21.142
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1430.347926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.347926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.847926 (E_RNA)
where:
Base-Base interactions energy: -977.775
where: short stacking energy: -440.878
Base-Backbone interact. energy: -1.400
local terms energy: -488.673029
where:
bonds (distance) C4'-P energy: -96.973
bonds (distance) P-C4' energy: -94.893
flat angles C4'-P-C4' energy: -111.730
flat angles P-C4'-P energy: -65.003
tors. eta vs tors. theta energy: -120.074
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1351.581358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.081358 (E_RNA)
where:
Base-Base interactions energy: -941.214
where: short stacking energy: -375.361
Base-Backbone interact. energy: -3.521
local terms energy: -444.346102
where:
bonds (distance) C4'-P energy: -84.970
bonds (distance) P-C4' energy: -108.420
flat angles C4'-P-C4' energy: -96.104
flat angles P-C4'-P energy: -60.471
tors. eta vs tors. theta energy: -94.380
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1225.915510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.915510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.415510 (E_RNA)
where:
Base-Base interactions energy: -852.233
where: short stacking energy: -364.683
Base-Backbone interact. energy: -2.910
local terms energy: -408.272778
where:
bonds (distance) C4'-P energy: -79.620
bonds (distance) P-C4' energy: -84.728
flat angles C4'-P-C4' energy: -90.696
flat angles P-C4'-P energy: -63.167
tors. eta vs tors. theta energy: -90.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1061.465082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.465082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.965082 (E_RNA)
where:
Base-Base interactions energy: -705.934
where: short stacking energy: -306.313
Base-Backbone interact. energy: -3.699
local terms energy: -389.331661
where:
bonds (distance) C4'-P energy: -86.793
bonds (distance) P-C4' energy: -94.552
flat angles C4'-P-C4' energy: -81.736
flat angles P-C4'-P energy: -56.025
tors. eta vs tors. theta energy: -70.226
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1088.259910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.259910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.759910 (E_RNA)
where:
Base-Base interactions energy: -718.469
where: short stacking energy: -323.812
Base-Backbone interact. energy: 4.546
local terms energy: -411.836450
where:
bonds (distance) C4'-P energy: -89.931
bonds (distance) P-C4' energy: -91.710
flat angles C4'-P-C4' energy: -99.177
flat angles P-C4'-P energy: -51.136
tors. eta vs tors. theta energy: -79.882
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -924.656737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.656737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.156737 (E_RNA)
where:
Base-Base interactions energy: -598.643
where: short stacking energy: -281.968
Base-Backbone interact. energy: 0.217
local terms energy: -363.730674
where:
bonds (distance) C4'-P energy: -69.201
bonds (distance) P-C4' energy: -82.066
flat angles C4'-P-C4' energy: -92.356
flat angles P-C4'-P energy: -52.389
tors. eta vs tors. theta energy: -67.719
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -752.180478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.680478 (E_RNA)
where:
Base-Base interactions energy: -438.384
where: short stacking energy: -214.805
Base-Backbone interact. energy: -1.406
local terms energy: -349.890562
where:
bonds (distance) C4'-P energy: -97.037
bonds (distance) P-C4' energy: -80.177
flat angles C4'-P-C4' energy: -78.631
flat angles P-C4'-P energy: -55.691
tors. eta vs tors. theta energy: -38.355
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -577.440914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.440914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.940914 (E_RNA)
where:
Base-Base interactions energy: -360.646
where: short stacking energy: -201.797
Base-Backbone interact. energy: -3.218
local terms energy: -251.076512
where:
bonds (distance) C4'-P energy: -76.530
bonds (distance) P-C4' energy: -67.893
flat angles C4'-P-C4' energy: -61.274
flat angles P-C4'-P energy: -39.210
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -534.516820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.516820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.016820 (E_RNA)
where:
Base-Base interactions energy: -297.009
where: short stacking energy: -156.249
Base-Backbone interact. energy: -0.721
local terms energy: -274.286848
where:
bonds (distance) C4'-P energy: -83.934
bonds (distance) P-C4' energy: -75.872
flat angles C4'-P-C4' energy: -70.145
flat angles P-C4'-P energy: -36.184
tors. eta vs tors. theta energy: -8.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -400.766975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.766975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.266975 (E_RNA)
where:
Base-Base interactions energy: -184.291
where: short stacking energy: -139.905
Base-Backbone interact. energy: -0.665
local terms energy: -253.310636
where:
bonds (distance) C4'-P energy: -71.125
bonds (distance) P-C4' energy: -83.310
flat angles C4'-P-C4' energy: -51.517
flat angles P-C4'-P energy: -38.402
tors. eta vs tors. theta energy: -8.956
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1409.289878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.289878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.789878 (E_RNA)
where:
Base-Base interactions energy: -946.641
where: short stacking energy: -429.516
Base-Backbone interact. energy: -0.105
local terms energy: -500.043673
where:
bonds (distance) C4'-P energy: -88.502
bonds (distance) P-C4' energy: -97.882
flat angles C4'-P-C4' energy: -112.363
flat angles P-C4'-P energy: -81.276
tors. eta vs tors. theta energy: -120.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1385.783438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.783438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.283438 (E_RNA)
where:
Base-Base interactions energy: -976.929
where: short stacking energy: -411.858
Base-Backbone interact. energy: -1.523
local terms energy: -444.830553
where:
bonds (distance) C4'-P energy: -81.610
bonds (distance) P-C4' energy: -86.188
flat angles C4'-P-C4' energy: -102.727
flat angles P-C4'-P energy: -73.253
tors. eta vs tors. theta energy: -101.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1214.793126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.793126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.293126 (E_RNA)
where:
Base-Base interactions energy: -814.749
where: short stacking energy: -362.656
Base-Backbone interact. energy: -4.142
local terms energy: -433.401504
where:
bonds (distance) C4'-P energy: -85.275
bonds (distance) P-C4' energy: -92.427
flat angles C4'-P-C4' energy: -99.581
flat angles P-C4'-P energy: -65.133
tors. eta vs tors. theta energy: -90.985
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1079.949502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.949502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.449502 (E_RNA)
where:
Base-Base interactions energy: -712.564
where: short stacking energy: -333.396
Base-Backbone interact. energy: -4.358
local terms energy: -400.526951
where:
bonds (distance) C4'-P energy: -67.953
bonds (distance) P-C4' energy: -92.422
flat angles C4'-P-C4' energy: -92.745
flat angles P-C4'-P energy: -66.095
tors. eta vs tors. theta energy: -81.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1092.789935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.789935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.289935 (E_RNA)
where:
Base-Base interactions energy: -755.189
where: short stacking energy: -342.292
Base-Backbone interact. energy: -2.387
local terms energy: -372.714381
where:
bonds (distance) C4'-P energy: -85.623
bonds (distance) P-C4' energy: -72.617
flat angles C4'-P-C4' energy: -85.002
flat angles P-C4'-P energy: -50.737
tors. eta vs tors. theta energy: -78.736
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -977.287075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.287075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.787075 (E_RNA)
where:
Base-Base interactions energy: -669.673
where: short stacking energy: -289.132
Base-Backbone interact. energy: 0.097
local terms energy: -345.210701
where:
bonds (distance) C4'-P energy: -67.852
bonds (distance) P-C4' energy: -82.948
flat angles C4'-P-C4' energy: -83.197
flat angles P-C4'-P energy: -48.414
tors. eta vs tors. theta energy: -62.801
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -777.960095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.960095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.460095 (E_RNA)
where:
Base-Base interactions energy: -462.013
where: short stacking energy: -257.372
Base-Backbone interact. energy: -1.194
local terms energy: -352.252824
where:
bonds (distance) C4'-P energy: -65.488
bonds (distance) P-C4' energy: -94.281
flat angles C4'-P-C4' energy: -78.189
flat angles P-C4'-P energy: -59.444
tors. eta vs tors. theta energy: -54.850
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -551.428946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.428946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.928946 (E_RNA)
where:
Base-Base interactions energy: -291.549
where: short stacking energy: -179.341
Base-Backbone interact. energy: -1.490
local terms energy: -295.890192
where:
bonds (distance) C4'-P energy: -66.407
bonds (distance) P-C4' energy: -82.185
flat angles C4'-P-C4' energy: -88.027
flat angles P-C4'-P energy: -30.994
tors. eta vs tors. theta energy: -28.277
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -593.690431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.690431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.190431 (E_RNA)
where:
Base-Base interactions energy: -350.095
where: short stacking energy: -172.959
Base-Backbone interact. energy: -2.154
local terms energy: -278.941671
where:
bonds (distance) C4'-P energy: -67.948
bonds (distance) P-C4' energy: -83.284
flat angles C4'-P-C4' energy: -68.133
flat angles P-C4'-P energy: -32.701
tors. eta vs tors. theta energy: -26.876
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -383.237120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.237120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.737120 (E_RNA)
where:
Base-Base interactions energy: -183.700
where: short stacking energy: -129.595
Base-Backbone interact. energy: 2.958
local terms energy: -239.994897
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -78.586
flat angles C4'-P-C4' energy: -68.270
flat angles P-C4'-P energy: -38.064
tors. eta vs tors. theta energy: 5.540
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1433.742222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.242222 (E_RNA)
where:
Base-Base interactions energy: -978.490
where: short stacking energy: -445.930
Base-Backbone interact. energy: -1.737
local terms energy: -491.015612
where:
bonds (distance) C4'-P energy: -86.602
bonds (distance) P-C4' energy: -102.046
flat angles C4'-P-C4' energy: -103.346
flat angles P-C4'-P energy: -68.622
tors. eta vs tors. theta energy: -130.399
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1394.497841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.497841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.997841 (E_RNA)
where:
Base-Base interactions energy: -940.824
where: short stacking energy: -403.710
Base-Backbone interact. energy: -1.818
local terms energy: -489.355258
where:
bonds (distance) C4'-P energy: -93.124
bonds (distance) P-C4' energy: -96.417
flat angles C4'-P-C4' energy: -113.406
flat angles P-C4'-P energy: -72.128
tors. eta vs tors. theta energy: -114.280
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1198.743398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.743398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.243398 (E_RNA)
where:
Base-Base interactions energy: -826.762
where: short stacking energy: -375.428
Base-Backbone interact. energy: -1.877
local terms energy: -407.604263
where:
bonds (distance) C4'-P energy: -92.415
bonds (distance) P-C4' energy: -83.490
flat angles C4'-P-C4' energy: -90.802
flat angles P-C4'-P energy: -63.066
tors. eta vs tors. theta energy: -77.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1105.980413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.980413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.480413 (E_RNA)
where:
Base-Base interactions energy: -753.454
where: short stacking energy: -344.344
Base-Backbone interact. energy: 0.083
local terms energy: -390.109264
where:
bonds (distance) C4'-P energy: -76.704
bonds (distance) P-C4' energy: -83.753
flat angles C4'-P-C4' energy: -93.163
flat angles P-C4'-P energy: -52.128
tors. eta vs tors. theta energy: -84.361
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1063.183985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.183985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.683985 (E_RNA)
where:
Base-Base interactions energy: -735.110
where: short stacking energy: -289.009
Base-Backbone interact. energy: -1.603
local terms energy: -363.971007
where:
bonds (distance) C4'-P energy: -75.075
bonds (distance) P-C4' energy: -80.983
flat angles C4'-P-C4' energy: -82.459
flat angles P-C4'-P energy: -60.559
tors. eta vs tors. theta energy: -64.895
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -958.492077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.492077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.992077 (E_RNA)
where:
Base-Base interactions energy: -621.823
where: short stacking energy: -288.462
Base-Backbone interact. energy: -2.843
local terms energy: -371.326214
where:
bonds (distance) C4'-P energy: -84.360
bonds (distance) P-C4' energy: -79.565
flat angles C4'-P-C4' energy: -88.336
flat angles P-C4'-P energy: -63.605
tors. eta vs tors. theta energy: -55.460
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -772.580063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.580063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.080063 (E_RNA)
where:
Base-Base interactions energy: -473.677
where: short stacking energy: -259.244
Base-Backbone interact. energy: -3.433
local terms energy: -332.969576
where:
bonds (distance) C4'-P energy: -80.869
bonds (distance) P-C4' energy: -76.273
flat angles C4'-P-C4' energy: -80.381
flat angles P-C4'-P energy: -64.285
tors. eta vs tors. theta energy: -31.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -553.318460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.318460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.818460 (E_RNA)
where:
Base-Base interactions energy: -298.062
where: short stacking energy: -174.292
Base-Backbone interact. energy: 2.716
local terms energy: -295.473026
where:
bonds (distance) C4'-P energy: -70.985
bonds (distance) P-C4' energy: -85.572
flat angles C4'-P-C4' energy: -65.122
flat angles P-C4'-P energy: -55.125
tors. eta vs tors. theta energy: -18.669
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -472.207732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.207732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.707732 (E_RNA)
where:
Base-Base interactions energy: -260.613
where: short stacking energy: -133.248
Base-Backbone interact. energy: 0.827
local terms energy: -249.921731
where:
bonds (distance) C4'-P energy: -70.244
bonds (distance) P-C4' energy: -69.837
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -54.364
tors. eta vs tors. theta energy: 16.984
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -323.483885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.483885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.983885 (E_RNA)
where:
Base-Base interactions energy: -133.804
where: short stacking energy: -113.579
Base-Backbone interact. energy: 0.338
local terms energy: -227.517946
where:
bonds (distance) C4'-P energy: -69.332
bonds (distance) P-C4' energy: -80.496
flat angles C4'-P-C4' energy: -59.334
flat angles P-C4'-P energy: -36.833
tors. eta vs tors. theta energy: 18.477
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1417.317283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.317283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.817283 (E_RNA)
where:
Base-Base interactions energy: -987.453
where: short stacking energy: -461.264
Base-Backbone interact. energy: -1.729
local terms energy: -465.634835
where:
bonds (distance) C4'-P energy: -78.948
bonds (distance) P-C4' energy: -88.028
flat angles C4'-P-C4' energy: -101.868
flat angles P-C4'-P energy: -73.609
tors. eta vs tors. theta energy: -123.182
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1375.879701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.879701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.379701 (E_RNA)
where:
Base-Base interactions energy: -930.850
where: short stacking energy: -405.988
Base-Backbone interact. energy: -3.691
local terms energy: -478.839172
where:
bonds (distance) C4'-P energy: -97.642
bonds (distance) P-C4' energy: -101.240
flat angles C4'-P-C4' energy: -106.121
flat angles P-C4'-P energy: -63.260
tors. eta vs tors. theta energy: -110.575
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1193.322128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.322128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.822128 (E_RNA)
where:
Base-Base interactions energy: -825.050
where: short stacking energy: -339.906
Base-Backbone interact. energy: 1.473
local terms energy: -407.245179
where:
bonds (distance) C4'-P energy: -82.978
bonds (distance) P-C4' energy: -88.329
flat angles C4'-P-C4' energy: -92.279
flat angles P-C4'-P energy: -69.663
tors. eta vs tors. theta energy: -73.996
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1060.505326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.505326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.005326 (E_RNA)
where:
Base-Base interactions energy: -707.927
where: short stacking energy: -325.629
Base-Backbone interact. energy: -1.243
local terms energy: -388.835243
where:
bonds (distance) C4'-P energy: -78.606
bonds (distance) P-C4' energy: -85.918
flat angles C4'-P-C4' energy: -101.644
flat angles P-C4'-P energy: -55.838
tors. eta vs tors. theta energy: -66.829
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1054.518782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.018782 (E_RNA)
where:
Base-Base interactions energy: -717.641
where: short stacking energy: -310.523
Base-Backbone interact. energy: -0.766
local terms energy: -373.611872
where:
bonds (distance) C4'-P energy: -80.232
bonds (distance) P-C4' energy: -91.151
flat angles C4'-P-C4' energy: -78.461
flat angles P-C4'-P energy: -57.403
tors. eta vs tors. theta energy: -66.364
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -993.604858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.604858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.104858 (E_RNA)
where:
Base-Base interactions energy: -685.295
where: short stacking energy: -323.411
Base-Backbone interact. energy: -2.299
local terms energy: -343.510774
where:
bonds (distance) C4'-P energy: -82.156
bonds (distance) P-C4' energy: -76.420
flat angles C4'-P-C4' energy: -78.973
flat angles P-C4'-P energy: -37.784
tors. eta vs tors. theta energy: -68.178
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -778.378491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.378491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.878491 (E_RNA)
where:
Base-Base interactions energy: -468.940
where: short stacking energy: -237.419
Base-Backbone interact. energy: -3.345
local terms energy: -343.593586
where:
bonds (distance) C4'-P energy: -66.481
bonds (distance) P-C4' energy: -97.042
flat angles C4'-P-C4' energy: -90.888
flat angles P-C4'-P energy: -49.738
tors. eta vs tors. theta energy: -39.444
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -570.844048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.844048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.344048 (E_RNA)
where:
Base-Base interactions energy: -313.846
where: short stacking energy: -175.266
Base-Backbone interact. energy: 2.271
local terms energy: -296.769291
where:
bonds (distance) C4'-P energy: -78.421
bonds (distance) P-C4' energy: -94.696
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -49.245
tors. eta vs tors. theta energy: -2.093
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -468.488362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.988362 (E_RNA)
where:
Base-Base interactions energy: -276.598
where: short stacking energy: -163.601
Base-Backbone interact. energy: 0.782
local terms energy: -230.172391
where:
bonds (distance) C4'-P energy: -67.205
bonds (distance) P-C4' energy: -74.698
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -30.749
tors. eta vs tors. theta energy: 10.427
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -344.853187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.853187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.353187 (E_RNA)
where:
Base-Base interactions energy: -125.133
where: short stacking energy: -98.679
Base-Backbone interact. energy: 1.299
local terms energy: -258.519358
where:
bonds (distance) C4'-P energy: -68.055
bonds (distance) P-C4' energy: -78.624
flat angles C4'-P-C4' energy: -58.312
flat angles P-C4'-P energy: -57.811
tors. eta vs tors. theta energy: 4.282
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1430.453261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.453261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.953261 (E_RNA)
where:
Base-Base interactions energy: -969.485
where: short stacking energy: -438.496
Base-Backbone interact. energy: -3.326
local terms energy: -495.142755
where:
bonds (distance) C4'-P energy: -99.505
bonds (distance) P-C4' energy: -92.975
flat angles C4'-P-C4' energy: -104.351
flat angles P-C4'-P energy: -64.032
tors. eta vs tors. theta energy: -134.281
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1347.075639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.075639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.575639 (E_RNA)
where:
Base-Base interactions energy: -937.174
where: short stacking energy: -396.217
Base-Backbone interact. energy: -2.546
local terms energy: -444.855117
where:
bonds (distance) C4'-P energy: -85.232
bonds (distance) P-C4' energy: -88.809
flat angles C4'-P-C4' energy: -108.438
flat angles P-C4'-P energy: -62.530
tors. eta vs tors. theta energy: -99.846
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1267.468063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.468063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.968063 (E_RNA)
where:
Base-Base interactions energy: -863.355
where: short stacking energy: -362.045
Base-Backbone interact. energy: -4.000
local terms energy: -437.612970
where:
bonds (distance) C4'-P energy: -83.892
bonds (distance) P-C4' energy: -93.604
flat angles C4'-P-C4' energy: -110.191
flat angles P-C4'-P energy: -61.813
tors. eta vs tors. theta energy: -88.114
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1145.764627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.764627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.264627 (E_RNA)
where:
Base-Base interactions energy: -769.394
where: short stacking energy: -361.286
Base-Backbone interact. energy: 0.845
local terms energy: -414.715590
where:
bonds (distance) C4'-P energy: -79.810
bonds (distance) P-C4' energy: -86.924
flat angles C4'-P-C4' energy: -96.766
flat angles P-C4'-P energy: -54.992
tors. eta vs tors. theta energy: -96.223
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1071.900016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.400016 (E_RNA)
where:
Base-Base interactions energy: -713.852
where: short stacking energy: -325.690
Base-Backbone interact. energy: -2.969
local terms energy: -392.578757
where:
bonds (distance) C4'-P energy: -94.651
bonds (distance) P-C4' energy: -90.407
flat angles C4'-P-C4' energy: -80.526
flat angles P-C4'-P energy: -49.194
tors. eta vs tors. theta energy: -77.801
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -989.913467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.913467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.413467 (E_RNA)
where:
Base-Base interactions energy: -669.285
where: short stacking energy: -299.206
Base-Backbone interact. energy: -2.668
local terms energy: -355.460161
where:
bonds (distance) C4'-P energy: -75.199
bonds (distance) P-C4' energy: -86.256
flat angles C4'-P-C4' energy: -81.150
flat angles P-C4'-P energy: -51.042
tors. eta vs tors. theta energy: -61.813
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -807.298816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.298816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.798816 (E_RNA)
where:
Base-Base interactions energy: -505.535
where: short stacking energy: -234.334
Base-Backbone interact. energy: -1.046
local terms energy: -338.217412
where:
bonds (distance) C4'-P energy: -84.967
bonds (distance) P-C4' energy: -83.850
flat angles C4'-P-C4' energy: -81.023
flat angles P-C4'-P energy: -47.288
tors. eta vs tors. theta energy: -41.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -504.902407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.902407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.402407 (E_RNA)
where:
Base-Base interactions energy: -256.533
where: short stacking energy: -145.756
Base-Backbone interact. energy: 0.478
local terms energy: -286.347676
where:
bonds (distance) C4'-P energy: -77.619
bonds (distance) P-C4' energy: -74.106
flat angles C4'-P-C4' energy: -75.046
flat angles P-C4'-P energy: -58.136
tors. eta vs tors. theta energy: -1.441
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -531.333513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.333513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.833513 (E_RNA)
where:
Base-Base interactions energy: -292.638
where: short stacking energy: -162.774
Base-Backbone interact. energy: 4.890
local terms energy: -281.084827
where:
bonds (distance) C4'-P energy: -85.733
bonds (distance) P-C4' energy: -84.095
flat angles C4'-P-C4' energy: -66.935
flat angles P-C4'-P energy: -41.856
tors. eta vs tors. theta energy: -2.465
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -343.644466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.144466 (E_RNA)
where:
Base-Base interactions energy: -152.448
where: short stacking energy: -98.467
Base-Backbone interact. energy: -0.703
local terms energy: -227.993168
where:
bonds (distance) C4'-P energy: -68.210
bonds (distance) P-C4' energy: -70.885
flat angles C4'-P-C4' energy: -62.324
flat angles P-C4'-P energy: -42.632
tors. eta vs tors. theta energy: 16.057
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1407.489815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.489815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.989815 (E_RNA)
where:
Base-Base interactions energy: -951.856
where: short stacking energy: -447.250
Base-Backbone interact. energy: -2.166
local terms energy: -490.967143
where:
bonds (distance) C4'-P energy: -88.765
bonds (distance) P-C4' energy: -94.769
flat angles C4'-P-C4' energy: -105.873
flat angles P-C4'-P energy: -65.762
tors. eta vs tors. theta energy: -135.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1333.083319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.083319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.583319 (E_RNA)
where:
Base-Base interactions energy: -917.558
where: short stacking energy: -387.246
Base-Backbone interact. energy: -2.298
local terms energy: -450.727645
where:
bonds (distance) C4'-P energy: -91.581
bonds (distance) P-C4' energy: -89.294
flat angles C4'-P-C4' energy: -99.727
flat angles P-C4'-P energy: -65.524
tors. eta vs tors. theta energy: -104.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1262.999215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.999215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.499215 (E_RNA)
where:
Base-Base interactions energy: -891.672
where: short stacking energy: -396.047
Base-Backbone interact. energy: -3.756
local terms energy: -405.071323
where:
bonds (distance) C4'-P energy: -72.945
bonds (distance) P-C4' energy: -87.762
flat angles C4'-P-C4' energy: -97.427
flat angles P-C4'-P energy: -60.044
tors. eta vs tors. theta energy: -86.894
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1174.138384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.138384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.638384 (E_RNA)
where:
Base-Base interactions energy: -789.366
where: short stacking energy: -372.321
Base-Backbone interact. energy: 0.122
local terms energy: -422.394321
where:
bonds (distance) C4'-P energy: -89.262
bonds (distance) P-C4' energy: -80.369
flat angles C4'-P-C4' energy: -99.890
flat angles P-C4'-P energy: -55.666
tors. eta vs tors. theta energy: -97.207
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1052.930253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.930253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.430253 (E_RNA)
where:
Base-Base interactions energy: -705.014
where: short stacking energy: -309.584
Base-Backbone interact. energy: -3.471
local terms energy: -381.945442
where:
bonds (distance) C4'-P energy: -82.746
bonds (distance) P-C4' energy: -83.542
flat angles C4'-P-C4' energy: -95.885
flat angles P-C4'-P energy: -63.967
tors. eta vs tors. theta energy: -55.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -979.168142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.168142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.668142 (E_RNA)
where:
Base-Base interactions energy: -657.716
where: short stacking energy: -305.281
Base-Backbone interact. energy: 1.124
local terms energy: -360.075897
where:
bonds (distance) C4'-P energy: -84.241
bonds (distance) P-C4' energy: -75.879
flat angles C4'-P-C4' energy: -79.648
flat angles P-C4'-P energy: -55.131
tors. eta vs tors. theta energy: -65.177
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -804.275319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.275319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.775319 (E_RNA)
where:
Base-Base interactions energy: -507.074
where: short stacking energy: -260.402
Base-Backbone interact. energy: -2.095
local terms energy: -332.606003
where:
bonds (distance) C4'-P energy: -78.740
bonds (distance) P-C4' energy: -81.284
flat angles C4'-P-C4' energy: -81.007
flat angles P-C4'-P energy: -34.422
tors. eta vs tors. theta energy: -57.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -527.462675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.462675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.962675 (E_RNA)
where:
Base-Base interactions energy: -267.452
where: short stacking energy: -164.548
Base-Backbone interact. energy: -1.263
local terms energy: -296.247896
where:
bonds (distance) C4'-P energy: -78.470
bonds (distance) P-C4' energy: -72.239
flat angles C4'-P-C4' energy: -71.956
flat angles P-C4'-P energy: -54.118
tors. eta vs tors. theta energy: -19.465
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -509.540081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.540081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.040081 (E_RNA)
where:
Base-Base interactions energy: -266.411
where: short stacking energy: -146.989
Base-Backbone interact. energy: 2.647
local terms energy: -283.276695
where:
bonds (distance) C4'-P energy: -83.603
bonds (distance) P-C4' energy: -84.159
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -37.060
tors. eta vs tors. theta energy: -12.062
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -359.611178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.611178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.111178 (E_RNA)
where:
Base-Base interactions energy: -175.471
where: short stacking energy: -126.997
Base-Backbone interact. energy: -1.923
local terms energy: -219.717156
where:
bonds (distance) C4'-P energy: -63.764
bonds (distance) P-C4' energy: -77.981
flat angles C4'-P-C4' energy: -73.885
flat angles P-C4'-P energy: -9.867
tors. eta vs tors. theta energy: 5.780
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1440.956907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.956907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.456907 (E_RNA)
where:
Base-Base interactions energy: -987.473
where: short stacking energy: -424.407
Base-Backbone interact. energy: 0.015
local terms energy: -490.998628
where:
bonds (distance) C4'-P energy: -89.733
bonds (distance) P-C4' energy: -99.945
flat angles C4'-P-C4' energy: -113.626
flat angles P-C4'-P energy: -67.059
tors. eta vs tors. theta energy: -120.636
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1363.937162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.937162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.437162 (E_RNA)
where:
Base-Base interactions energy: -957.203
where: short stacking energy: -397.908
Base-Backbone interact. energy: 1.279
local terms energy: -445.513687
where:
bonds (distance) C4'-P energy: -94.040
bonds (distance) P-C4' energy: -94.200
flat angles C4'-P-C4' energy: -90.083
flat angles P-C4'-P energy: -71.612
tors. eta vs tors. theta energy: -95.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1254.482299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.482299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.982299 (E_RNA)
where:
Base-Base interactions energy: -852.565
where: short stacking energy: -358.527
Base-Backbone interact. energy: 1.221
local terms energy: -440.638300
where:
bonds (distance) C4'-P energy: -101.711
bonds (distance) P-C4' energy: -97.971
flat angles C4'-P-C4' energy: -95.291
flat angles P-C4'-P energy: -62.378
tors. eta vs tors. theta energy: -83.288
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1231.099293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.599293 (E_RNA)
where:
Base-Base interactions energy: -833.699
where: short stacking energy: -376.496
Base-Backbone interact. energy: -1.921
local terms energy: -432.979778
where:
bonds (distance) C4'-P energy: -76.798
bonds (distance) P-C4' energy: -94.651
flat angles C4'-P-C4' energy: -92.091
flat angles P-C4'-P energy: -66.703
tors. eta vs tors. theta energy: -102.736
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1026.540848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.540848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.040848 (E_RNA)
where:
Base-Base interactions energy: -682.542
where: short stacking energy: -306.298
Base-Backbone interact. energy: -1.316
local terms energy: -380.183200
where:
bonds (distance) C4'-P energy: -70.453
bonds (distance) P-C4' energy: -87.748
flat angles C4'-P-C4' energy: -92.052
flat angles P-C4'-P energy: -55.872
tors. eta vs tors. theta energy: -74.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -948.916599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.916599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.416599 (E_RNA)
where:
Base-Base interactions energy: -628.979
where: short stacking energy: -287.552
Base-Backbone interact. energy: 1.976
local terms energy: -359.413451
where:
bonds (distance) C4'-P energy: -81.868
bonds (distance) P-C4' energy: -79.683
flat angles C4'-P-C4' energy: -87.334
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -62.825
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -805.995854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.995854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.495854 (E_RNA)
where:
Base-Base interactions energy: -501.485
where: short stacking energy: -276.030
Base-Backbone interact. energy: 6.220
local terms energy: -348.230821
where:
bonds (distance) C4'-P energy: -85.034
bonds (distance) P-C4' energy: -75.298
flat angles C4'-P-C4' energy: -72.660
flat angles P-C4'-P energy: -53.483
tors. eta vs tors. theta energy: -61.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -586.563696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.563696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.063696 (E_RNA)
where:
Base-Base interactions energy: -359.134
where: short stacking energy: -180.425
Base-Backbone interact. energy: -0.979
local terms energy: -263.950554
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -75.180
flat angles C4'-P-C4' energy: -74.824
flat angles P-C4'-P energy: -39.269
tors. eta vs tors. theta energy: -9.798
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -545.185836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.685836 (E_RNA)
where:
Base-Base interactions energy: -311.556
where: short stacking energy: -179.154
Base-Backbone interact. energy: -0.547
local terms energy: -270.582502
where:
bonds (distance) C4'-P energy: -77.487
bonds (distance) P-C4' energy: -83.808
flat angles C4'-P-C4' energy: -65.248
flat angles P-C4'-P energy: -28.556
tors. eta vs tors. theta energy: -15.483
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -330.765254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.765254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.265254 (E_RNA)
where:
Base-Base interactions energy: -118.823
where: short stacking energy: -98.401
Base-Backbone interact. energy: -0.835
local terms energy: -248.606508
where:
bonds (distance) C4'-P energy: -75.081
bonds (distance) P-C4' energy: -80.234
flat angles C4'-P-C4' energy: -69.807
flat angles P-C4'-P energy: -35.964
tors. eta vs tors. theta energy: 12.481
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1427.481407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.481407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.981407 (E_RNA)
where:
Base-Base interactions energy: -970.247
where: short stacking energy: -439.908
Base-Backbone interact. energy: -3.172
local terms energy: -491.562339
where:
bonds (distance) C4'-P energy: -94.554
bonds (distance) P-C4' energy: -99.604
flat angles C4'-P-C4' energy: -108.720
flat angles P-C4'-P energy: -64.284
tors. eta vs tors. theta energy: -124.401
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1375.134618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.634618 (E_RNA)
where:
Base-Base interactions energy: -978.314
where: short stacking energy: -411.356
Base-Backbone interact. energy: 3.383
local terms energy: -437.703670
where:
bonds (distance) C4'-P energy: -83.146
bonds (distance) P-C4' energy: -86.322
flat angles C4'-P-C4' energy: -91.802
flat angles P-C4'-P energy: -65.945
tors. eta vs tors. theta energy: -110.488
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1254.707869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.707869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.207869 (E_RNA)
where:
Base-Base interactions energy: -869.001
where: short stacking energy: -394.928
Base-Backbone interact. energy: -2.422
local terms energy: -420.784777
where:
bonds (distance) C4'-P energy: -71.943
bonds (distance) P-C4' energy: -92.120
flat angles C4'-P-C4' energy: -96.850
flat angles P-C4'-P energy: -62.762
tors. eta vs tors. theta energy: -97.109
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1190.244071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.244071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.744071 (E_RNA)
where:
Base-Base interactions energy: -825.316
where: short stacking energy: -372.883
Base-Backbone interact. energy: 1.506
local terms energy: -403.934286
where:
bonds (distance) C4'-P energy: -76.369
bonds (distance) P-C4' energy: -73.681
flat angles C4'-P-C4' energy: -97.215
flat angles P-C4'-P energy: -60.145
tors. eta vs tors. theta energy: -96.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1055.802540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.302540 (E_RNA)
where:
Base-Base interactions energy: -710.711
where: short stacking energy: -333.549
Base-Backbone interact. energy: -0.132
local terms energy: -382.459945
where:
bonds (distance) C4'-P energy: -86.421
bonds (distance) P-C4' energy: -78.735
flat angles C4'-P-C4' energy: -79.231
flat angles P-C4'-P energy: -69.745
tors. eta vs tors. theta energy: -68.328
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1019.379771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.379771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.879771 (E_RNA)
where:
Base-Base interactions energy: -685.479
where: short stacking energy: -328.123
Base-Backbone interact. energy: 0.406
local terms energy: -371.806711
where:
bonds (distance) C4'-P energy: -82.443
bonds (distance) P-C4' energy: -84.147
flat angles C4'-P-C4' energy: -78.811
flat angles P-C4'-P energy: -49.841
tors. eta vs tors. theta energy: -76.565
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -827.097631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.597631 (E_RNA)
where:
Base-Base interactions energy: -544.959
where: short stacking energy: -240.234
Base-Backbone interact. energy: 0.022
local terms energy: -319.660411
where:
bonds (distance) C4'-P energy: -79.505
bonds (distance) P-C4' energy: -65.327
flat angles C4'-P-C4' energy: -85.886
flat angles P-C4'-P energy: -40.650
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -564.635093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.635093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.135093 (E_RNA)
where:
Base-Base interactions energy: -302.657
where: short stacking energy: -176.920
Base-Backbone interact. energy: 2.306
local terms energy: -301.783912
where:
bonds (distance) C4'-P energy: -77.718
bonds (distance) P-C4' energy: -85.771
flat angles C4'-P-C4' energy: -67.275
flat angles P-C4'-P energy: -46.845
tors. eta vs tors. theta energy: -24.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -551.866916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.866916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.366916 (E_RNA)
where:
Base-Base interactions energy: -327.136
where: short stacking energy: -191.094
Base-Backbone interact. energy: 1.431
local terms energy: -263.661553
where:
bonds (distance) C4'-P energy: -76.169
bonds (distance) P-C4' energy: -66.814
flat angles C4'-P-C4' energy: -62.425
flat angles P-C4'-P energy: -43.806
tors. eta vs tors. theta energy: -14.447
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -336.698945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.698945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.198945 (E_RNA)
where:
Base-Base interactions energy: -110.501
where: short stacking energy: -98.048
Base-Backbone interact. energy: -0.821
local terms energy: -262.876857
where:
bonds (distance) C4'-P energy: -69.816
bonds (distance) P-C4' energy: -84.876
flat angles C4'-P-C4' energy: -63.550
flat angles P-C4'-P energy: -47.785
tors. eta vs tors. theta energy: 3.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1438.514449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.514449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.014449 (E_RNA)
where:
Base-Base interactions energy: -987.564
where: short stacking energy: -434.798
Base-Backbone interact. energy: -0.486
local terms energy: -487.964410
where:
bonds (distance) C4'-P energy: -95.613
bonds (distance) P-C4' energy: -90.004
flat angles C4'-P-C4' energy: -108.164
flat angles P-C4'-P energy: -68.026
tors. eta vs tors. theta energy: -126.157
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1382.209189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.209189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.709189 (E_RNA)
where:
Base-Base interactions energy: -968.350
where: short stacking energy: -415.395
Base-Backbone interact. energy: -2.101
local terms energy: -449.258578
where:
bonds (distance) C4'-P energy: -86.729
bonds (distance) P-C4' energy: -92.234
flat angles C4'-P-C4' energy: -99.331
flat angles P-C4'-P energy: -69.598
tors. eta vs tors. theta energy: -101.367
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1339.535130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.535130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.035130 (E_RNA)
where:
Base-Base interactions energy: -914.876
where: short stacking energy: -376.488
Base-Backbone interact. energy: -0.723
local terms energy: -461.435634
where:
bonds (distance) C4'-P energy: -89.314
bonds (distance) P-C4' energy: -94.633
flat angles C4'-P-C4' energy: -102.753
flat angles P-C4'-P energy: -78.391
tors. eta vs tors. theta energy: -96.346
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1181.181571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.681571 (E_RNA)
where:
Base-Base interactions energy: -809.284
where: short stacking energy: -348.477
Base-Backbone interact. energy: -0.133
local terms energy: -409.265123
where:
bonds (distance) C4'-P energy: -72.366
bonds (distance) P-C4' energy: -83.667
flat angles C4'-P-C4' energy: -90.598
flat angles P-C4'-P energy: -62.842
tors. eta vs tors. theta energy: -99.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1003.125819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.125819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.625819 (E_RNA)
where:
Base-Base interactions energy: -688.563
where: short stacking energy: -300.214
Base-Backbone interact. energy: 3.809
local terms energy: -355.872372
where:
bonds (distance) C4'-P energy: -61.456
bonds (distance) P-C4' energy: -90.768
flat angles C4'-P-C4' energy: -82.776
flat angles P-C4'-P energy: -61.819
tors. eta vs tors. theta energy: -59.054
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1008.655625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.655625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.155625 (E_RNA)
where:
Base-Base interactions energy: -668.839
where: short stacking energy: -311.279
Base-Backbone interact. energy: 1.120
local terms energy: -378.436511
where:
bonds (distance) C4'-P energy: -74.769
bonds (distance) P-C4' energy: -88.982
flat angles C4'-P-C4' energy: -91.262
flat angles P-C4'-P energy: -55.922
tors. eta vs tors. theta energy: -67.502
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -784.542057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.042057 (E_RNA)
where:
Base-Base interactions energy: -470.418
where: short stacking energy: -230.256
Base-Backbone interact. energy: -2.906
local terms energy: -348.718024
where:
bonds (distance) C4'-P energy: -83.894
bonds (distance) P-C4' energy: -87.174
flat angles C4'-P-C4' energy: -65.700
flat angles P-C4'-P energy: -51.867
tors. eta vs tors. theta energy: -60.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -581.252417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.252417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.752417 (E_RNA)
where:
Base-Base interactions energy: -320.646
where: short stacking energy: -180.527
Base-Backbone interact. energy: -1.166
local terms energy: -296.940309
where:
bonds (distance) C4'-P energy: -64.748
bonds (distance) P-C4' energy: -90.653
flat angles C4'-P-C4' energy: -81.463
flat angles P-C4'-P energy: -47.328
tors. eta vs tors. theta energy: -12.748
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -480.248432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.248432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.748432 (E_RNA)
where:
Base-Base interactions energy: -253.552
where: short stacking energy: -159.166
Base-Backbone interact. energy: -1.068
local terms energy: -263.128453
where:
bonds (distance) C4'-P energy: -70.814
bonds (distance) P-C4' energy: -82.862
flat angles C4'-P-C4' energy: -59.050
flat angles P-C4'-P energy: -36.130
tors. eta vs tors. theta energy: -14.273
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -352.376894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.376894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.876894 (E_RNA)
where:
Base-Base interactions energy: -140.543
where: short stacking energy: -107.967
Base-Backbone interact. energy: -1.267
local terms energy: -248.066452
where:
bonds (distance) C4'-P energy: -70.120
bonds (distance) P-C4' energy: -85.895
flat angles C4'-P-C4' energy: -62.892
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: 12.735
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1437.522297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.522297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.022297 (E_RNA)
where:
Base-Base interactions energy: -991.133
where: short stacking energy: -448.781
Base-Backbone interact. energy: -3.657
local terms energy: -480.232186
where:
bonds (distance) C4'-P energy: -91.440
bonds (distance) P-C4' energy: -94.953
flat angles C4'-P-C4' energy: -102.633
flat angles P-C4'-P energy: -64.676
tors. eta vs tors. theta energy: -126.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1369.431822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.431822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.931822 (E_RNA)
where:
Base-Base interactions energy: -938.851
where: short stacking energy: -420.473
Base-Backbone interact. energy: -2.380
local terms energy: -465.700883
where:
bonds (distance) C4'-P energy: -94.111
bonds (distance) P-C4' energy: -95.976
flat angles C4'-P-C4' energy: -94.921
flat angles P-C4'-P energy: -69.749
tors. eta vs tors. theta energy: -110.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1279.426275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.426275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.926275 (E_RNA)
where:
Base-Base interactions energy: -891.932
where: short stacking energy: -360.619
Base-Backbone interact. energy: -1.125
local terms energy: -423.869196
where:
bonds (distance) C4'-P energy: -91.767
bonds (distance) P-C4' energy: -85.778
flat angles C4'-P-C4' energy: -96.152
flat angles P-C4'-P energy: -58.246
tors. eta vs tors. theta energy: -91.926
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1203.918896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.918896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.418896 (E_RNA)
where:
Base-Base interactions energy: -819.501
where: short stacking energy: -355.054
Base-Backbone interact. energy: 0.538
local terms energy: -422.455280
where:
bonds (distance) C4'-P energy: -87.256
bonds (distance) P-C4' energy: -86.245
flat angles C4'-P-C4' energy: -87.976
flat angles P-C4'-P energy: -66.940
tors. eta vs tors. theta energy: -94.039
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1018.157352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.157352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.657352 (E_RNA)
where:
Base-Base interactions energy: -658.308
where: short stacking energy: -287.846
Base-Backbone interact. energy: 2.225
local terms energy: -399.574114
where:
bonds (distance) C4'-P energy: -97.308
bonds (distance) P-C4' energy: -92.038
flat angles C4'-P-C4' energy: -89.546
flat angles P-C4'-P energy: -52.917
tors. eta vs tors. theta energy: -67.766
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1030.301566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.801566 (E_RNA)
where:
Base-Base interactions energy: -718.232
where: short stacking energy: -316.327
Base-Backbone interact. energy: 0.321
local terms energy: -349.890547
where:
bonds (distance) C4'-P energy: -70.173
bonds (distance) P-C4' energy: -81.789
flat angles C4'-P-C4' energy: -84.017
flat angles P-C4'-P energy: -44.913
tors. eta vs tors. theta energy: -68.998
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -793.143919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.143919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.643919 (E_RNA)
where:
Base-Base interactions energy: -502.265
where: short stacking energy: -227.634
Base-Backbone interact. energy: 2.506
local terms energy: -330.885548
where:
bonds (distance) C4'-P energy: -91.139
bonds (distance) P-C4' energy: -82.252
flat angles C4'-P-C4' energy: -71.136
flat angles P-C4'-P energy: -44.273
tors. eta vs tors. theta energy: -42.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -609.648556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.148556 (E_RNA)
where:
Base-Base interactions energy: -325.295
where: short stacking energy: -197.225
Base-Backbone interact. energy: -1.827
local terms energy: -320.026554
where:
bonds (distance) C4'-P energy: -80.423
bonds (distance) P-C4' energy: -71.080
flat angles C4'-P-C4' energy: -87.284
flat angles P-C4'-P energy: -52.561
tors. eta vs tors. theta energy: -28.679
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -482.986411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.486411 (E_RNA)
where:
Base-Base interactions energy: -263.066
where: short stacking energy: -172.561
Base-Backbone interact. energy: -2.170
local terms energy: -255.250392
where:
bonds (distance) C4'-P energy: -70.733
bonds (distance) P-C4' energy: -73.018
flat angles C4'-P-C4' energy: -58.773
flat angles P-C4'-P energy: -45.606
tors. eta vs tors. theta energy: -7.121
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -371.637756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.637756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.137756 (E_RNA)
where:
Base-Base interactions energy: -164.700
where: short stacking energy: -141.842
Base-Backbone interact. energy: 0.801
local terms energy: -245.238316
where:
bonds (distance) C4'-P energy: -63.238
bonds (distance) P-C4' energy: -80.771
flat angles C4'-P-C4' energy: -63.218
flat angles P-C4'-P energy: -31.176
tors. eta vs tors. theta energy: -6.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1428.632920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.632920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.132920 (E_RNA)
where:
Base-Base interactions energy: -979.650
where: short stacking energy: -474.303
Base-Backbone interact. energy: -2.305
local terms energy: -484.177353
where:
bonds (distance) C4'-P energy: -95.019
bonds (distance) P-C4' energy: -99.436
flat angles C4'-P-C4' energy: -92.182
flat angles P-C4'-P energy: -69.469
tors. eta vs tors. theta energy: -128.073
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1314.322894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.322894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.822894 (E_RNA)
where:
Base-Base interactions energy: -895.607
where: short stacking energy: -393.656
Base-Backbone interact. energy: -3.858
local terms energy: -452.357480
where:
bonds (distance) C4'-P energy: -91.828
bonds (distance) P-C4' energy: -109.989
flat angles C4'-P-C4' energy: -96.424
flat angles P-C4'-P energy: -63.513
tors. eta vs tors. theta energy: -90.604
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1289.857151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.857151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.357151 (E_RNA)
where:
Base-Base interactions energy: -884.755
where: short stacking energy: -370.215
Base-Backbone interact. energy: -1.729
local terms energy: -440.873323
where:
bonds (distance) C4'-P energy: -86.916
bonds (distance) P-C4' energy: -95.319
flat angles C4'-P-C4' energy: -100.486
flat angles P-C4'-P energy: -64.556
tors. eta vs tors. theta energy: -93.596
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1180.373382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.373382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.873382 (E_RNA)
where:
Base-Base interactions energy: -830.189
where: short stacking energy: -361.638
Base-Backbone interact. energy: 1.016
local terms energy: -388.700233
where:
bonds (distance) C4'-P energy: -65.849
bonds (distance) P-C4' energy: -83.933
flat angles C4'-P-C4' energy: -90.165
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -98.014
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1063.582000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.582000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.082000 (E_RNA)
where:
Base-Base interactions energy: -703.740
where: short stacking energy: -318.079
Base-Backbone interact. energy: -2.758
local terms energy: -394.583922
where:
bonds (distance) C4'-P energy: -77.439
bonds (distance) P-C4' energy: -84.494
flat angles C4'-P-C4' energy: -88.409
flat angles P-C4'-P energy: -62.479
tors. eta vs tors. theta energy: -81.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -975.719048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.719048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.219048 (E_RNA)
where:
Base-Base interactions energy: -657.826
where: short stacking energy: -287.604
Base-Backbone interact. energy: 1.788
local terms energy: -357.180744
where:
bonds (distance) C4'-P energy: -89.093
bonds (distance) P-C4' energy: -78.631
flat angles C4'-P-C4' energy: -84.111
flat angles P-C4'-P energy: -59.873
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -797.375018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.375018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.875018 (E_RNA)
where:
Base-Base interactions energy: -497.420
where: short stacking energy: -267.905
Base-Backbone interact. energy: -3.391
local terms energy: -334.063749
where:
bonds (distance) C4'-P energy: -76.183
bonds (distance) P-C4' energy: -88.397
flat angles C4'-P-C4' energy: -68.604
flat angles P-C4'-P energy: -56.675
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -679.785089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.785089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.285089 (E_RNA)
where:
Base-Base interactions energy: -414.677
where: short stacking energy: -211.394
Base-Backbone interact. energy: -1.712
local terms energy: -300.895232
where:
bonds (distance) C4'-P energy: -77.791
bonds (distance) P-C4' energy: -77.918
flat angles C4'-P-C4' energy: -67.016
flat angles P-C4'-P energy: -52.022
tors. eta vs tors. theta energy: -26.149
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -475.177198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.177198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.677198 (E_RNA)
where:
Base-Base interactions energy: -262.050
where: short stacking energy: -153.939
Base-Backbone interact. energy: -1.578
local terms energy: -249.049863
where:
bonds (distance) C4'-P energy: -70.149
bonds (distance) P-C4' energy: -73.937
flat angles C4'-P-C4' energy: -76.816
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -6.792
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -348.685594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.685594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.185594 (E_RNA)
where:
Base-Base interactions energy: -150.406
where: short stacking energy: -121.126
Base-Backbone interact. energy: 0.600
local terms energy: -236.379841
where:
bonds (distance) C4'-P energy: -78.045
bonds (distance) P-C4' energy: -80.682
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: 9.523
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1428.254362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.254362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.754362 (E_RNA)
where:
Base-Base interactions energy: -979.930
where: short stacking energy: -443.999
Base-Backbone interact. energy: 0.557
local terms energy: -486.381431
where:
bonds (distance) C4'-P energy: -101.524
bonds (distance) P-C4' energy: -88.953
flat angles C4'-P-C4' energy: -102.395
flat angles P-C4'-P energy: -64.151
tors. eta vs tors. theta energy: -129.358
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1371.745274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.745274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.245274 (E_RNA)
where:
Base-Base interactions energy: -969.492
where: short stacking energy: -413.500
Base-Backbone interact. energy: 4.059
local terms energy: -443.811424
where:
bonds (distance) C4'-P energy: -92.952
bonds (distance) P-C4' energy: -91.197
flat angles C4'-P-C4' energy: -93.269
flat angles P-C4'-P energy: -69.543
tors. eta vs tors. theta energy: -96.851
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1301.336692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.336692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.836692 (E_RNA)
where:
Base-Base interactions energy: -911.622
where: short stacking energy: -371.428
Base-Backbone interact. energy: -0.711
local terms energy: -426.503946
where:
bonds (distance) C4'-P energy: -85.736
bonds (distance) P-C4' energy: -94.499
flat angles C4'-P-C4' energy: -92.327
flat angles P-C4'-P energy: -65.090
tors. eta vs tors. theta energy: -88.852
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1209.861380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.861380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.361380 (E_RNA)
where:
Base-Base interactions energy: -813.199
where: short stacking energy: -353.442
Base-Backbone interact. energy: -1.138
local terms energy: -433.023770
where:
bonds (distance) C4'-P energy: -88.004
bonds (distance) P-C4' energy: -83.538
flat angles C4'-P-C4' energy: -96.869
flat angles P-C4'-P energy: -68.767
tors. eta vs tors. theta energy: -95.845
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1071.212612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.712612 (E_RNA)
where:
Base-Base interactions energy: -712.610
where: short stacking energy: -319.605
Base-Backbone interact. energy: -1.301
local terms energy: -394.801958
where:
bonds (distance) C4'-P energy: -82.585
bonds (distance) P-C4' energy: -93.088
flat angles C4'-P-C4' energy: -89.981
flat angles P-C4'-P energy: -62.259
tors. eta vs tors. theta energy: -66.888
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -974.173487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.673487 (E_RNA)
where:
Base-Base interactions energy: -656.363
where: short stacking energy: -290.532
Base-Backbone interact. energy: -2.896
local terms energy: -352.414628
where:
bonds (distance) C4'-P energy: -85.763
bonds (distance) P-C4' energy: -68.862
flat angles C4'-P-C4' energy: -76.104
flat angles P-C4'-P energy: -60.614
tors. eta vs tors. theta energy: -61.072
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -802.390467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.390467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.890467 (E_RNA)
where:
Base-Base interactions energy: -499.669
where: short stacking energy: -219.327
Base-Backbone interact. energy: 0.489
local terms energy: -340.709759
where:
bonds (distance) C4'-P energy: -84.660
bonds (distance) P-C4' energy: -91.303
flat angles C4'-P-C4' energy: -95.360
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -42.885
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -696.885075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.885075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.385075 (E_RNA)
where:
Base-Base interactions energy: -431.174
where: short stacking energy: -212.119
Base-Backbone interact. energy: -0.360
local terms energy: -302.851628
where:
bonds (distance) C4'-P energy: -79.925
bonds (distance) P-C4' energy: -70.811
flat angles C4'-P-C4' energy: -86.172
flat angles P-C4'-P energy: -39.994
tors. eta vs tors. theta energy: -25.950
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -456.440516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.440516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.940516 (E_RNA)
where:
Base-Base interactions energy: -238.102
where: short stacking energy: -125.827
Base-Backbone interact. energy: -2.688
local terms energy: -253.149797
where:
bonds (distance) C4'-P energy: -64.830
bonds (distance) P-C4' energy: -94.250
flat angles C4'-P-C4' energy: -55.223
flat angles P-C4'-P energy: -57.062
tors. eta vs tors. theta energy: 18.215
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -334.130831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.130831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.630831 (E_RNA)
where:
Base-Base interactions energy: -133.594
where: short stacking energy: -113.204
Base-Backbone interact. energy: -2.865
local terms energy: -235.171741
where:
bonds (distance) C4'-P energy: -64.328
bonds (distance) P-C4' energy: -81.967
flat angles C4'-P-C4' energy: -59.258
flat angles P-C4'-P energy: -51.068
tors. eta vs tors. theta energy: 21.450
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1408.577965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.577965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.077965 (E_RNA)
where:
Base-Base interactions energy: -980.982
where: short stacking energy: -439.936
Base-Backbone interact. energy: -0.726
local terms energy: -464.369265
where:
bonds (distance) C4'-P energy: -85.489
bonds (distance) P-C4' energy: -83.386
flat angles C4'-P-C4' energy: -97.282
flat angles P-C4'-P energy: -75.093
tors. eta vs tors. theta energy: -123.119
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1358.902937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.902937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.402937 (E_RNA)
where:
Base-Base interactions energy: -954.566
where: short stacking energy: -411.365
Base-Backbone interact. energy: -0.421
local terms energy: -441.416283
where:
bonds (distance) C4'-P energy: -100.537
bonds (distance) P-C4' energy: -87.531
flat angles C4'-P-C4' energy: -87.736
flat angles P-C4'-P energy: -62.423
tors. eta vs tors. theta energy: -103.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1304.786948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.786948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.286948 (E_RNA)
where:
Base-Base interactions energy: -920.058
where: short stacking energy: -405.342
Base-Backbone interact. energy: -3.948
local terms energy: -418.280825
where:
bonds (distance) C4'-P energy: -76.151
bonds (distance) P-C4' energy: -96.137
flat angles C4'-P-C4' energy: -89.299
flat angles P-C4'-P energy: -64.676
tors. eta vs tors. theta energy: -92.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1206.108523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.108523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.608523 (E_RNA)
where:
Base-Base interactions energy: -808.347
where: short stacking energy: -381.363
Base-Backbone interact. energy: -1.794
local terms energy: -433.467638
where:
bonds (distance) C4'-P energy: -82.208
bonds (distance) P-C4' energy: -90.802
flat angles C4'-P-C4' energy: -97.870
flat angles P-C4'-P energy: -63.224
tors. eta vs tors. theta energy: -99.364
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1025.397716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.397716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.897716 (E_RNA)
where:
Base-Base interactions energy: -667.871
where: short stacking energy: -321.328
Base-Backbone interact. energy: -0.090
local terms energy: -394.936884
where:
bonds (distance) C4'-P energy: -81.706
bonds (distance) P-C4' energy: -84.349
flat angles C4'-P-C4' energy: -85.610
flat angles P-C4'-P energy: -73.341
tors. eta vs tors. theta energy: -69.931
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -943.084647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.084647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.584647 (E_RNA)
where:
Base-Base interactions energy: -625.257
where: short stacking energy: -256.577
Base-Backbone interact. energy: -0.394
local terms energy: -354.933022
where:
bonds (distance) C4'-P energy: -90.423
bonds (distance) P-C4' energy: -82.731
flat angles C4'-P-C4' energy: -91.614
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -50.513
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -830.149638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.149638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.649638 (E_RNA)
where:
Base-Base interactions energy: -518.014
where: short stacking energy: -257.192
Base-Backbone interact. energy: 0.152
local terms energy: -349.787795
where:
bonds (distance) C4'-P energy: -79.036
bonds (distance) P-C4' energy: -83.262
flat angles C4'-P-C4' energy: -89.862
flat angles P-C4'-P energy: -43.992
tors. eta vs tors. theta energy: -53.635
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -734.344957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.844957 (E_RNA)
where:
Base-Base interactions energy: -444.400
where: short stacking energy: -203.667
Base-Backbone interact. energy: 2.531
local terms energy: -329.975707
where:
bonds (distance) C4'-P energy: -79.412
bonds (distance) P-C4' energy: -83.907
flat angles C4'-P-C4' energy: -74.872
flat angles P-C4'-P energy: -60.046
tors. eta vs tors. theta energy: -31.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -478.993596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.993596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.493596 (E_RNA)
where:
Base-Base interactions energy: -248.787
where: short stacking energy: -165.868
Base-Backbone interact. energy: -0.422
local terms energy: -267.285103
where:
bonds (distance) C4'-P energy: -76.754
bonds (distance) P-C4' energy: -70.790
flat angles C4'-P-C4' energy: -63.712
flat angles P-C4'-P energy: -37.432
tors. eta vs tors. theta energy: -18.597
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -348.155406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.655406 (E_RNA)
where:
Base-Base interactions energy: -145.896
where: short stacking energy: -122.085
Base-Backbone interact. energy: 1.793
local terms energy: -241.552519
where:
bonds (distance) C4'-P energy: -68.476
bonds (distance) P-C4' energy: -69.310
flat angles C4'-P-C4' energy: -74.674
flat angles P-C4'-P energy: -44.056
tors. eta vs tors. theta energy: 14.963
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1401.812269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.312269 (E_RNA)
where:
Base-Base interactions energy: -960.836
where: short stacking energy: -426.576
Base-Backbone interact. energy: 0.902
local terms energy: -479.377601
where:
bonds (distance) C4'-P energy: -94.910
bonds (distance) P-C4' energy: -94.433
flat angles C4'-P-C4' energy: -103.286
flat angles P-C4'-P energy: -66.349
tors. eta vs tors. theta energy: -120.400
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1353.761390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.761390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.261390 (E_RNA)
where:
Base-Base interactions energy: -939.518
where: short stacking energy: -401.513
Base-Backbone interact. energy: 0.270
local terms energy: -452.013735
where:
bonds (distance) C4'-P energy: -77.238
bonds (distance) P-C4' energy: -96.747
flat angles C4'-P-C4' energy: -108.119
flat angles P-C4'-P energy: -64.625
tors. eta vs tors. theta energy: -105.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1300.856318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.856318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.356318 (E_RNA)
where:
Base-Base interactions energy: -917.672
where: short stacking energy: -401.054
Base-Backbone interact. energy: -5.364
local terms energy: -415.320472
where:
bonds (distance) C4'-P energy: -82.233
bonds (distance) P-C4' energy: -86.487
flat angles C4'-P-C4' energy: -90.845
flat angles P-C4'-P energy: -58.299
tors. eta vs tors. theta energy: -97.457
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1207.491359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.491359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.991359 (E_RNA)
where:
Base-Base interactions energy: -808.022
where: short stacking energy: -351.012
Base-Backbone interact. energy: -1.520
local terms energy: -435.449374
where:
bonds (distance) C4'-P energy: -84.962
bonds (distance) P-C4' energy: -92.874
flat angles C4'-P-C4' energy: -95.869
flat angles P-C4'-P energy: -68.557
tors. eta vs tors. theta energy: -93.188
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1029.857087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.857087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.357087 (E_RNA)
where:
Base-Base interactions energy: -669.050
where: short stacking energy: -303.977
Base-Backbone interact. energy: 0.417
local terms energy: -398.724242
where:
bonds (distance) C4'-P energy: -85.045
bonds (distance) P-C4' energy: -92.170
flat angles C4'-P-C4' energy: -102.018
flat angles P-C4'-P energy: -55.406
tors. eta vs tors. theta energy: -64.087
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -953.571738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.071738 (E_RNA)
where:
Base-Base interactions energy: -630.952
where: short stacking energy: -278.485
Base-Backbone interact. energy: 0.241
local terms energy: -360.360970
where:
bonds (distance) C4'-P energy: -91.213
bonds (distance) P-C4' energy: -82.078
flat angles C4'-P-C4' energy: -84.702
flat angles P-C4'-P energy: -48.238
tors. eta vs tors. theta energy: -54.130
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -791.787080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.787080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.287080 (E_RNA)
where:
Base-Base interactions energy: -491.554
where: short stacking energy: -245.628
Base-Backbone interact. energy: -1.704
local terms energy: -336.028494
where:
bonds (distance) C4'-P energy: -66.330
bonds (distance) P-C4' energy: -86.516
flat angles C4'-P-C4' energy: -76.566
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -55.774
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -771.769219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.769219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.269219 (E_RNA)
where:
Base-Base interactions energy: -490.753
where: short stacking energy: -236.985
Base-Backbone interact. energy: -0.058
local terms energy: -318.458401
where:
bonds (distance) C4'-P energy: -88.017
bonds (distance) P-C4' energy: -73.256
flat angles C4'-P-C4' energy: -63.781
flat angles P-C4'-P energy: -51.221
tors. eta vs tors. theta energy: -42.183
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -473.439618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.439618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.939618 (E_RNA)
where:
Base-Base interactions energy: -232.799
where: short stacking energy: -146.119
Base-Backbone interact. energy: 1.510
local terms energy: -279.650050
where:
bonds (distance) C4'-P energy: -93.140
bonds (distance) P-C4' energy: -77.345
flat angles C4'-P-C4' energy: -57.329
flat angles P-C4'-P energy: -39.531
tors. eta vs tors. theta energy: -12.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -365.175153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.175153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.675153 (E_RNA)
where:
Base-Base interactions energy: -128.586
where: short stacking energy: -113.060
Base-Backbone interact. energy: 2.967
local terms energy: -277.056827
where:
bonds (distance) C4'-P energy: -85.073
bonds (distance) P-C4' energy: -96.403
flat angles C4'-P-C4' energy: -65.571
flat angles P-C4'-P energy: -40.955
tors. eta vs tors. theta energy: 10.945
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1403.527433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.527433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.027433 (E_RNA)
where:
Base-Base interactions energy: -953.638
where: short stacking energy: -433.680
Base-Backbone interact. energy: -2.347
local terms energy: -485.042980
where:
bonds (distance) C4'-P energy: -92.254
bonds (distance) P-C4' energy: -97.592
flat angles C4'-P-C4' energy: -105.763
flat angles P-C4'-P energy: -69.326
tors. eta vs tors. theta energy: -120.108
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1398.593339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.593339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.093339 (E_RNA)
where:
Base-Base interactions energy: -995.450
where: short stacking energy: -432.961
Base-Backbone interact. energy: -2.359
local terms energy: -438.284162
where:
bonds (distance) C4'-P energy: -82.109
bonds (distance) P-C4' energy: -87.816
flat angles C4'-P-C4' energy: -97.160
flat angles P-C4'-P energy: -62.957
tors. eta vs tors. theta energy: -108.242
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1323.976174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.976174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.476174 (E_RNA)
where:
Base-Base interactions energy: -925.541
where: short stacking energy: -395.838
Base-Backbone interact. energy: -4.596
local terms energy: -431.338696
where:
bonds (distance) C4'-P energy: -87.992
bonds (distance) P-C4' energy: -84.163
flat angles C4'-P-C4' energy: -91.283
flat angles P-C4'-P energy: -77.217
tors. eta vs tors. theta energy: -90.684
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1233.418221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.418221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.918221 (E_RNA)
where:
Base-Base interactions energy: -855.850
where: short stacking energy: -377.885
Base-Backbone interact. energy: 3.911
local terms energy: -418.978785
where:
bonds (distance) C4'-P energy: -70.357
bonds (distance) P-C4' energy: -98.176
flat angles C4'-P-C4' energy: -93.122
flat angles P-C4'-P energy: -60.467
tors. eta vs tors. theta energy: -96.857
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1036.155583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.155583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.655583 (E_RNA)
where:
Base-Base interactions energy: -691.358
where: short stacking energy: -326.445
Base-Backbone interact. energy: -2.802
local terms energy: -379.495419
where:
bonds (distance) C4'-P energy: -84.771
bonds (distance) P-C4' energy: -81.335
flat angles C4'-P-C4' energy: -82.364
flat angles P-C4'-P energy: -56.814
tors. eta vs tors. theta energy: -74.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1004.135195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.135195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.635195 (E_RNA)
where:
Base-Base interactions energy: -671.717
where: short stacking energy: -270.249
Base-Backbone interact. energy: 1.974
local terms energy: -371.892105
where:
bonds (distance) C4'-P energy: -93.163
bonds (distance) P-C4' energy: -91.315
flat angles C4'-P-C4' energy: -80.185
flat angles P-C4'-P energy: -53.584
tors. eta vs tors. theta energy: -53.645
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -827.928024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.428024 (E_RNA)
where:
Base-Base interactions energy: -553.730
where: short stacking energy: -241.907
Base-Backbone interact. energy: 1.313
local terms energy: -313.011640
where:
bonds (distance) C4'-P energy: -74.383
bonds (distance) P-C4' energy: -93.951
flat angles C4'-P-C4' energy: -66.865
flat angles P-C4'-P energy: -36.031
tors. eta vs tors. theta energy: -41.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -751.090037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.090037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.590037 (E_RNA)
where:
Base-Base interactions energy: -462.103
where: short stacking energy: -219.697
Base-Backbone interact. energy: 0.513
local terms energy: -326.999946
where:
bonds (distance) C4'-P energy: -63.413
bonds (distance) P-C4' energy: -93.770
flat angles C4'-P-C4' energy: -75.930
flat angles P-C4'-P energy: -53.567
tors. eta vs tors. theta energy: -40.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -463.696205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.696205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.196205 (E_RNA)
where:
Base-Base interactions energy: -216.584
where: short stacking energy: -126.746
Base-Backbone interact. energy: 0.831
local terms energy: -285.443476
where:
bonds (distance) C4'-P energy: -84.672
bonds (distance) P-C4' energy: -70.340
flat angles C4'-P-C4' energy: -75.352
flat angles P-C4'-P energy: -58.575
tors. eta vs tors. theta energy: 3.495
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -352.404665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.404665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.904665 (E_RNA)
where:
Base-Base interactions energy: -121.173
where: short stacking energy: -120.646
Base-Backbone interact. energy: -1.572
local terms energy: -267.159470
where:
bonds (distance) C4'-P energy: -83.181
bonds (distance) P-C4' energy: -80.217
flat angles C4'-P-C4' energy: -61.102
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: 4.767
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1414.802459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.802459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.302459 (E_RNA)
where:
Base-Base interactions energy: -966.877
where: short stacking energy: -419.170
Base-Backbone interact. energy: -3.596
local terms energy: -481.829391
where:
bonds (distance) C4'-P energy: -88.312
bonds (distance) P-C4' energy: -101.749
flat angles C4'-P-C4' energy: -101.290
flat angles P-C4'-P energy: -70.255
tors. eta vs tors. theta energy: -120.223
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1384.074032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.574032 (E_RNA)
where:
Base-Base interactions energy: -981.248
where: short stacking energy: -386.119
Base-Backbone interact. energy: -3.261
local terms energy: -437.065328
where:
bonds (distance) C4'-P energy: -87.975
bonds (distance) P-C4' energy: -96.417
flat angles C4'-P-C4' energy: -104.291
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -102.457
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1286.035934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.535934 (E_RNA)
where:
Base-Base interactions energy: -885.574
where: short stacking energy: -371.979
Base-Backbone interact. energy: -1.132
local terms energy: -436.829205
where:
bonds (distance) C4'-P energy: -88.074
bonds (distance) P-C4' energy: -85.813
flat angles C4'-P-C4' energy: -98.451
flat angles P-C4'-P energy: -67.853
tors. eta vs tors. theta energy: -96.639
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1168.290711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.290711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.790711 (E_RNA)
where:
Base-Base interactions energy: -768.987
where: short stacking energy: -329.467
Base-Backbone interact. energy: 2.509
local terms energy: -439.312600
where:
bonds (distance) C4'-P energy: -92.851
bonds (distance) P-C4' energy: -106.242
flat angles C4'-P-C4' energy: -94.560
flat angles P-C4'-P energy: -60.021
tors. eta vs tors. theta energy: -85.639
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1072.692013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.692013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.192013 (E_RNA)
where:
Base-Base interactions energy: -717.831
where: short stacking energy: -327.783
Base-Backbone interact. energy: -2.678
local terms energy: -389.683187
where:
bonds (distance) C4'-P energy: -65.447
bonds (distance) P-C4' energy: -85.504
flat angles C4'-P-C4' energy: -91.127
flat angles P-C4'-P energy: -56.685
tors. eta vs tors. theta energy: -90.920
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1062.908582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.908582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.408582 (E_RNA)
where:
Base-Base interactions energy: -708.254
where: short stacking energy: -313.725
Base-Backbone interact. energy: -2.891
local terms energy: -389.263847
where:
bonds (distance) C4'-P energy: -83.246
bonds (distance) P-C4' energy: -90.359
flat angles C4'-P-C4' energy: -85.377
flat angles P-C4'-P energy: -49.866
tors. eta vs tors. theta energy: -80.417
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -782.685408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.685408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.185408 (E_RNA)
where:
Base-Base interactions energy: -500.743
where: short stacking energy: -263.119
Base-Backbone interact. energy: -3.758
local terms energy: -315.684776
where:
bonds (distance) C4'-P energy: -88.885
bonds (distance) P-C4' energy: -56.434
flat angles C4'-P-C4' energy: -85.676
flat angles P-C4'-P energy: -46.672
tors. eta vs tors. theta energy: -38.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -801.158148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.158148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.658148 (E_RNA)
where:
Base-Base interactions energy: -512.661
where: short stacking energy: -226.390
Base-Backbone interact. energy: 1.361
local terms energy: -327.358044
where:
bonds (distance) C4'-P energy: -79.223
bonds (distance) P-C4' energy: -81.840
flat angles C4'-P-C4' energy: -76.328
flat angles P-C4'-P energy: -54.422
tors. eta vs tors. theta energy: -35.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -368.336282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.336282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.836282 (E_RNA)
where:
Base-Base interactions energy: -161.062
where: short stacking energy: -117.532
Base-Backbone interact. energy: 2.731
local terms energy: -247.505839
where:
bonds (distance) C4'-P energy: -74.510
bonds (distance) P-C4' energy: -71.660
flat angles C4'-P-C4' energy: -59.144
flat angles P-C4'-P energy: -49.005
tors. eta vs tors. theta energy: 6.813
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -357.813511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.813511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.313511 (E_RNA)
where:
Base-Base interactions energy: -166.995
where: short stacking energy: -123.828
Base-Backbone interact. energy: 0.106
local terms energy: -228.424286
where:
bonds (distance) C4'-P energy: -77.544
bonds (distance) P-C4' energy: -87.641
flat angles C4'-P-C4' energy: -40.156
flat angles P-C4'-P energy: -34.628
tors. eta vs tors. theta energy: 11.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1415.428751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.928751 (E_RNA)
where:
Base-Base interactions energy: -971.381
where: short stacking energy: -427.375
Base-Backbone interact. energy: -2.131
local terms energy: -479.416884
where:
bonds (distance) C4'-P energy: -96.251
bonds (distance) P-C4' energy: -96.919
flat angles C4'-P-C4' energy: -95.041
flat angles P-C4'-P energy: -71.896
tors. eta vs tors. theta energy: -119.310
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1391.372879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.372879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.872879 (E_RNA)
where:
Base-Base interactions energy: -974.837
where: short stacking energy: -415.663
Base-Backbone interact. energy: -4.941
local terms energy: -449.094725
where:
bonds (distance) C4'-P energy: -91.266
bonds (distance) P-C4' energy: -85.318
flat angles C4'-P-C4' energy: -89.904
flat angles P-C4'-P energy: -76.220
tors. eta vs tors. theta energy: -106.387
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1270.781870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.781870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.281870 (E_RNA)
where:
Base-Base interactions energy: -871.877
where: short stacking energy: -372.586
Base-Backbone interact. energy: -1.876
local terms energy: -434.528879
where:
bonds (distance) C4'-P energy: -76.378
bonds (distance) P-C4' energy: -87.751
flat angles C4'-P-C4' energy: -97.484
flat angles P-C4'-P energy: -75.267
tors. eta vs tors. theta energy: -97.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1236.103586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.603586 (E_RNA)
where:
Base-Base interactions energy: -841.464
where: short stacking energy: -386.376
Base-Backbone interact. energy: -1.852
local terms energy: -430.287384
where:
bonds (distance) C4'-P energy: -84.701
bonds (distance) P-C4' energy: -89.320
flat angles C4'-P-C4' energy: -99.617
flat angles P-C4'-P energy: -61.711
tors. eta vs tors. theta energy: -94.937
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1021.267182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.267182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.767182 (E_RNA)
where:
Base-Base interactions energy: -657.525
where: short stacking energy: -345.795
Base-Backbone interact. energy: -2.662
local terms energy: -398.580308
where:
bonds (distance) C4'-P energy: -78.590
bonds (distance) P-C4' energy: -95.141
flat angles C4'-P-C4' energy: -84.827
flat angles P-C4'-P energy: -57.673
tors. eta vs tors. theta energy: -82.349
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1064.340959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.340959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.840959 (E_RNA)
where:
Base-Base interactions energy: -693.386
where: short stacking energy: -320.090
Base-Backbone interact. energy: 3.023
local terms energy: -411.477612
where:
bonds (distance) C4'-P energy: -98.615
bonds (distance) P-C4' energy: -79.216
flat angles C4'-P-C4' energy: -85.578
flat angles P-C4'-P energy: -65.175
tors. eta vs tors. theta energy: -82.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -879.185851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.685851 (E_RNA)
where:
Base-Base interactions energy: -577.224
where: short stacking energy: -277.854
Base-Backbone interact. energy: -2.345
local terms energy: -337.116412
where:
bonds (distance) C4'-P energy: -55.169
bonds (distance) P-C4' energy: -82.146
flat angles C4'-P-C4' energy: -77.878
flat angles P-C4'-P energy: -55.788
tors. eta vs tors. theta energy: -66.136
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -738.013261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.013261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.513261 (E_RNA)
where:
Base-Base interactions energy: -475.440
where: short stacking energy: -235.518
Base-Backbone interact. energy: 0.008
local terms energy: -300.081254
where:
bonds (distance) C4'-P energy: -76.807
bonds (distance) P-C4' energy: -79.991
flat angles C4'-P-C4' energy: -65.244
flat angles P-C4'-P energy: -39.533
tors. eta vs tors. theta energy: -38.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -389.945156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.945156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.445156 (E_RNA)
where:
Base-Base interactions energy: -151.990
where: short stacking energy: -152.456
Base-Backbone interact. energy: -1.056
local terms energy: -274.399103
where:
bonds (distance) C4'-P energy: -55.596
bonds (distance) P-C4' energy: -78.004
flat angles C4'-P-C4' energy: -73.228
flat angles P-C4'-P energy: -49.961
tors. eta vs tors. theta energy: -17.610
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -343.113202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.113202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.613202 (E_RNA)
where:
Base-Base interactions energy: -112.337
where: short stacking energy: -87.442
Base-Backbone interact. energy: -2.335
local terms energy: -265.941374
where:
bonds (distance) C4'-P energy: -83.712
bonds (distance) P-C4' energy: -81.176
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -51.675
tors. eta vs tors. theta energy: 18.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1423.927805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.927805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.427805 (E_RNA)
where:
Base-Base interactions energy: -956.405
where: short stacking energy: -453.535
Base-Backbone interact. energy: 0.433
local terms energy: -505.456164
where:
bonds (distance) C4'-P energy: -94.667
bonds (distance) P-C4' energy: -97.612
flat angles C4'-P-C4' energy: -107.697
flat angles P-C4'-P energy: -78.005
tors. eta vs tors. theta energy: -127.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1379.073192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.073192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.573192 (E_RNA)
where:
Base-Base interactions energy: -946.576
where: short stacking energy: -393.085
Base-Backbone interact. energy: -2.057
local terms energy: -467.940629
where:
bonds (distance) C4'-P energy: -94.703
bonds (distance) P-C4' energy: -101.511
flat angles C4'-P-C4' energy: -92.863
flat angles P-C4'-P energy: -72.783
tors. eta vs tors. theta energy: -106.080
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1274.189043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.689043 (E_RNA)
where:
Base-Base interactions energy: -900.102
where: short stacking energy: -372.886
Base-Backbone interact. energy: -0.231
local terms energy: -411.355708
where:
bonds (distance) C4'-P energy: -86.777
bonds (distance) P-C4' energy: -95.657
flat angles C4'-P-C4' energy: -88.644
flat angles P-C4'-P energy: -59.295
tors. eta vs tors. theta energy: -80.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1252.872777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.872777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.372777 (E_RNA)
where:
Base-Base interactions energy: -847.967
where: short stacking energy: -378.393
Base-Backbone interact. energy: -0.358
local terms energy: -442.046929
where:
bonds (distance) C4'-P energy: -93.057
bonds (distance) P-C4' energy: -88.436
flat angles C4'-P-C4' energy: -94.251
flat angles P-C4'-P energy: -62.036
tors. eta vs tors. theta energy: -104.267
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1015.721832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.721832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.221832 (E_RNA)
where:
Base-Base interactions energy: -660.546
where: short stacking energy: -324.584
Base-Backbone interact. energy: 0.309
local terms energy: -392.984218
where:
bonds (distance) C4'-P energy: -82.778
bonds (distance) P-C4' energy: -90.782
flat angles C4'-P-C4' energy: -89.662
flat angles P-C4'-P energy: -56.200
tors. eta vs tors. theta energy: -73.562
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1016.081672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.081672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.581672 (E_RNA)
where:
Base-Base interactions energy: -699.110
where: short stacking energy: -295.506
Base-Backbone interact. energy: 0.915
local terms energy: -355.386130
where:
bonds (distance) C4'-P energy: -76.705
bonds (distance) P-C4' energy: -75.899
flat angles C4'-P-C4' energy: -76.960
flat angles P-C4'-P energy: -55.644
tors. eta vs tors. theta energy: -70.180
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -961.740745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.240745 (E_RNA)
where:
Base-Base interactions energy: -639.069
where: short stacking energy: -284.760
Base-Backbone interact. energy: 2.786
local terms energy: -362.957904
where:
bonds (distance) C4'-P energy: -83.920
bonds (distance) P-C4' energy: -73.214
flat angles C4'-P-C4' energy: -83.624
flat angles P-C4'-P energy: -57.779
tors. eta vs tors. theta energy: -64.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -712.608381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.608381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.108381 (E_RNA)
where:
Base-Base interactions energy: -460.042
where: short stacking energy: -223.807
Base-Backbone interact. energy: 1.526
local terms energy: -291.591513
where:
bonds (distance) C4'-P energy: -67.183
bonds (distance) P-C4' energy: -81.674
flat angles C4'-P-C4' energy: -81.869
flat angles P-C4'-P energy: -26.310
tors. eta vs tors. theta energy: -34.555
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -439.402677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.402677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.902677 (E_RNA)
where:
Base-Base interactions energy: -199.217
where: short stacking energy: -152.347
Base-Backbone interact. energy: 2.671
local terms energy: -280.356733
where:
bonds (distance) C4'-P energy: -77.245
bonds (distance) P-C4' energy: -86.183
flat angles C4'-P-C4' energy: -68.680
flat angles P-C4'-P energy: -43.480
tors. eta vs tors. theta energy: -4.770
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -374.944803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.944803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.444803 (E_RNA)
where:
Base-Base interactions energy: -188.349
where: short stacking energy: -129.150
Base-Backbone interact. energy: 1.011
local terms energy: -225.106493
where:
bonds (distance) C4'-P energy: -66.523
bonds (distance) P-C4' energy: -66.225
flat angles C4'-P-C4' energy: -57.633
flat angles P-C4'-P energy: -34.948
tors. eta vs tors. theta energy: 0.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1466.813729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.813729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.313729 (E_RNA)
where:
Base-Base interactions energy: -1034.957
where: short stacking energy: -432.225
Base-Backbone interact. energy: -1.284
local terms energy: -468.072662
where:
bonds (distance) C4'-P energy: -94.747
bonds (distance) P-C4' energy: -94.283
flat angles C4'-P-C4' energy: -98.090
flat angles P-C4'-P energy: -62.697
tors. eta vs tors. theta energy: -118.255
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1373.171714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.171714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.671714 (E_RNA)
where:
Base-Base interactions energy: -946.172
where: short stacking energy: -429.638
Base-Backbone interact. energy: -2.023
local terms energy: -462.476221
where:
bonds (distance) C4'-P energy: -98.481
bonds (distance) P-C4' energy: -96.518
flat angles C4'-P-C4' energy: -91.533
flat angles P-C4'-P energy: -66.327
tors. eta vs tors. theta energy: -109.617
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1282.494344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.994344 (E_RNA)
where:
Base-Base interactions energy: -894.228
where: short stacking energy: -390.515
Base-Backbone interact. energy: -2.312
local terms energy: -423.453767
where:
bonds (distance) C4'-P energy: -86.517
bonds (distance) P-C4' energy: -92.500
flat angles C4'-P-C4' energy: -78.742
flat angles P-C4'-P energy: -60.103
tors. eta vs tors. theta energy: -105.592
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1251.900303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.900303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.400303 (E_RNA)
where:
Base-Base interactions energy: -864.942
where: short stacking energy: -382.618
Base-Backbone interact. energy: 3.353
local terms energy: -427.811536
where:
bonds (distance) C4'-P energy: -88.632
bonds (distance) P-C4' energy: -74.771
flat angles C4'-P-C4' energy: -101.275
flat angles P-C4'-P energy: -63.615
tors. eta vs tors. theta energy: -99.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1063.871856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.871856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.371856 (E_RNA)
where:
Base-Base interactions energy: -699.263
where: short stacking energy: -290.295
Base-Backbone interact. energy: -4.254
local terms energy: -397.854870
where:
bonds (distance) C4'-P energy: -87.759
bonds (distance) P-C4' energy: -84.138
flat angles C4'-P-C4' energy: -98.232
flat angles P-C4'-P energy: -58.318
tors. eta vs tors. theta energy: -69.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1036.533182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.533182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.033182 (E_RNA)
where:
Base-Base interactions energy: -684.955
where: short stacking energy: -301.494
Base-Backbone interact. energy: 1.267
local terms energy: -390.345326
where:
bonds (distance) C4'-P energy: -76.954
bonds (distance) P-C4' energy: -88.879
flat angles C4'-P-C4' energy: -93.004
flat angles P-C4'-P energy: -62.582
tors. eta vs tors. theta energy: -68.926
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -994.730999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.730999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.230999 (E_RNA)
where:
Base-Base interactions energy: -639.898
where: short stacking energy: -296.259
Base-Backbone interact. energy: -2.000
local terms energy: -390.332567
where:
bonds (distance) C4'-P energy: -83.099
bonds (distance) P-C4' energy: -82.290
flat angles C4'-P-C4' energy: -85.905
flat angles P-C4'-P energy: -55.860
tors. eta vs tors. theta energy: -83.179
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -673.426616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.426616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.926616 (E_RNA)
where:
Base-Base interactions energy: -410.339
where: short stacking energy: -218.281
Base-Backbone interact. energy: 3.067
local terms energy: -303.655186
where:
bonds (distance) C4'-P energy: -70.785
bonds (distance) P-C4' energy: -76.634
flat angles C4'-P-C4' energy: -73.025
flat angles P-C4'-P energy: -53.257
tors. eta vs tors. theta energy: -29.953
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -399.845349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.845349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.345349 (E_RNA)
where:
Base-Base interactions energy: -168.740
where: short stacking energy: -131.006
Base-Backbone interact. energy: 0.928
local terms energy: -269.533354
where:
bonds (distance) C4'-P energy: -73.685
bonds (distance) P-C4' energy: -84.087
flat angles C4'-P-C4' energy: -70.497
flat angles P-C4'-P energy: -41.110
tors. eta vs tors. theta energy: -0.155
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -347.270479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.770479 (E_RNA)
where:
Base-Base interactions energy: -138.117
where: short stacking energy: -115.054
Base-Backbone interact. energy: 0.440
local terms energy: -247.093753
where:
bonds (distance) C4'-P energy: -66.689
bonds (distance) P-C4' energy: -73.730
flat angles C4'-P-C4' energy: -70.062
flat angles P-C4'-P energy: -45.164
tors. eta vs tors. theta energy: 8.552
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1469.943718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.943718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.443718 (E_RNA)
where:
Base-Base interactions energy: -1043.549
where: short stacking energy: -464.719
Base-Backbone interact. energy: -0.915
local terms energy: -462.980658
where:
bonds (distance) C4'-P energy: -89.468
bonds (distance) P-C4' energy: -91.709
flat angles C4'-P-C4' energy: -108.711
flat angles P-C4'-P energy: -57.018
tors. eta vs tors. theta energy: -116.075
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1396.386620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.886620 (E_RNA)
where:
Base-Base interactions energy: -959.511
where: short stacking energy: -435.564
Base-Backbone interact. energy: -0.862
local terms energy: -473.513346
where:
bonds (distance) C4'-P energy: -91.385
bonds (distance) P-C4' energy: -91.109
flat angles C4'-P-C4' energy: -101.382
flat angles P-C4'-P energy: -71.140
tors. eta vs tors. theta energy: -118.498
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1328.157049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.157049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.657049 (E_RNA)
where:
Base-Base interactions energy: -925.583
where: short stacking energy: -380.230
Base-Backbone interact. energy: -1.788
local terms energy: -438.285799
where:
bonds (distance) C4'-P energy: -81.833
bonds (distance) P-C4' energy: -88.756
flat angles C4'-P-C4' energy: -92.386
flat angles P-C4'-P energy: -81.124
tors. eta vs tors. theta energy: -94.188
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1268.485608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.485608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.985608 (E_RNA)
where:
Base-Base interactions energy: -880.623
where: short stacking energy: -383.598
Base-Backbone interact. energy: -1.975
local terms energy: -423.387734
where:
bonds (distance) C4'-P energy: -85.269
bonds (distance) P-C4' energy: -83.124
flat angles C4'-P-C4' energy: -94.931
flat angles P-C4'-P energy: -57.042
tors. eta vs tors. theta energy: -103.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1086.531298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.531298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.031298 (E_RNA)
where:
Base-Base interactions energy: -746.221
where: short stacking energy: -336.526
Base-Backbone interact. energy: -1.162
local terms energy: -376.648570
where:
bonds (distance) C4'-P energy: -77.402
bonds (distance) P-C4' energy: -85.667
flat angles C4'-P-C4' energy: -90.576
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -72.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1068.765313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.765313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.265313 (E_RNA)
where:
Base-Base interactions energy: -726.913
where: short stacking energy: -311.151
Base-Backbone interact. energy: 1.244
local terms energy: -380.596053
where:
bonds (distance) C4'-P energy: -92.201
bonds (distance) P-C4' energy: -91.710
flat angles C4'-P-C4' energy: -77.289
flat angles P-C4'-P energy: -54.620
tors. eta vs tors. theta energy: -64.776
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -972.613851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.613851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.113851 (E_RNA)
where:
Base-Base interactions energy: -640.932
where: short stacking energy: -289.369
Base-Backbone interact. energy: 4.115
local terms energy: -373.296715
where:
bonds (distance) C4'-P energy: -84.627
bonds (distance) P-C4' energy: -83.892
flat angles C4'-P-C4' energy: -81.259
flat angles P-C4'-P energy: -65.636
tors. eta vs tors. theta energy: -57.883
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -645.962077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.962077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.462077 (E_RNA)
where:
Base-Base interactions energy: -370.286
where: short stacking energy: -197.735
Base-Backbone interact. energy: 0.323
local terms energy: -313.499367
where:
bonds (distance) C4'-P energy: -76.544
bonds (distance) P-C4' energy: -79.144
flat angles C4'-P-C4' energy: -87.685
flat angles P-C4'-P energy: -38.581
tors. eta vs tors. theta energy: -31.546
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -410.859466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.859466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.359466 (E_RNA)
where:
Base-Base interactions energy: -193.723
where: short stacking energy: -145.575
Base-Backbone interact. energy: 3.806
local terms energy: -258.442397
where:
bonds (distance) C4'-P energy: -78.202
bonds (distance) P-C4' energy: -78.357
flat angles C4'-P-C4' energy: -69.740
flat angles P-C4'-P energy: -40.563
tors. eta vs tors. theta energy: 8.419
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -324.657880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.657880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.157880 (E_RNA)
where:
Base-Base interactions energy: -122.709
where: short stacking energy: -103.720
Base-Backbone interact. energy: -2.811
local terms energy: -236.637623
where:
bonds (distance) C4'-P energy: -72.453
bonds (distance) P-C4' energy: -62.668
flat angles C4'-P-C4' energy: -68.344
flat angles P-C4'-P energy: -49.493
tors. eta vs tors. theta energy: 16.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1474.057006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.057006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.557006 (E_RNA)
where:
Base-Base interactions energy: -1038.708
where: short stacking energy: -439.947
Base-Backbone interact. energy: -1.776
local terms energy: -471.072154
where:
bonds (distance) C4'-P energy: -93.769
bonds (distance) P-C4' energy: -91.926
flat angles C4'-P-C4' energy: -103.452
flat angles P-C4'-P energy: -67.270
tors. eta vs tors. theta energy: -114.654
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1416.641303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.641303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.141303 (E_RNA)
where:
Base-Base interactions energy: -973.169
where: short stacking energy: -433.390
Base-Backbone interact. energy: -4.783
local terms energy: -476.189506
where:
bonds (distance) C4'-P energy: -90.230
bonds (distance) P-C4' energy: -99.961
flat angles C4'-P-C4' energy: -95.962
flat angles P-C4'-P energy: -62.256
tors. eta vs tors. theta energy: -127.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1321.983137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.483137 (E_RNA)
where:
Base-Base interactions energy: -892.973
where: short stacking energy: -411.590
Base-Backbone interact. energy: -0.930
local terms energy: -465.579978
where:
bonds (distance) C4'-P energy: -94.312
bonds (distance) P-C4' energy: -82.001
flat angles C4'-P-C4' energy: -97.179
flat angles P-C4'-P energy: -73.869
tors. eta vs tors. theta energy: -118.218
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1270.765073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.765073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.265073 (E_RNA)
where:
Base-Base interactions energy: -881.544
where: short stacking energy: -365.034
Base-Backbone interact. energy: -4.162
local terms energy: -422.559494
where:
bonds (distance) C4'-P energy: -70.840
bonds (distance) P-C4' energy: -92.465
flat angles C4'-P-C4' energy: -88.834
flat angles P-C4'-P energy: -79.978
tors. eta vs tors. theta energy: -90.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1141.371156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.371156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.871156 (E_RNA)
where:
Base-Base interactions energy: -763.707
where: short stacking energy: -333.767
Base-Backbone interact. energy: -2.246
local terms energy: -412.917753
where:
bonds (distance) C4'-P energy: -78.090
bonds (distance) P-C4' energy: -83.232
flat angles C4'-P-C4' energy: -102.454
flat angles P-C4'-P energy: -61.262
tors. eta vs tors. theta energy: -87.879
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1061.659086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.659086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.159086 (E_RNA)
where:
Base-Base interactions energy: -702.246
where: short stacking energy: -305.043
Base-Backbone interact. energy: -2.797
local terms energy: -394.115643
where:
bonds (distance) C4'-P energy: -81.017
bonds (distance) P-C4' energy: -99.464
flat angles C4'-P-C4' energy: -82.414
flat angles P-C4'-P energy: -58.273
tors. eta vs tors. theta energy: -72.948
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -959.224986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.224986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.724986 (E_RNA)
where:
Base-Base interactions energy: -613.457
where: short stacking energy: -297.289
Base-Backbone interact. energy: 2.947
local terms energy: -386.215125
where:
bonds (distance) C4'-P energy: -86.329
bonds (distance) P-C4' energy: -81.176
flat angles C4'-P-C4' energy: -85.060
flat angles P-C4'-P energy: -65.058
tors. eta vs tors. theta energy: -68.592
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -649.685518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.685518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.185518 (E_RNA)
where:
Base-Base interactions energy: -392.688
where: short stacking energy: -173.858
Base-Backbone interact. energy: -1.739
local terms energy: -292.758116
where:
bonds (distance) C4'-P energy: -79.754
bonds (distance) P-C4' energy: -84.948
flat angles C4'-P-C4' energy: -70.735
flat angles P-C4'-P energy: -36.384
tors. eta vs tors. theta energy: -20.937
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -389.627829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.627829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.127829 (E_RNA)
where:
Base-Base interactions energy: -173.601
where: short stacking energy: -120.383
Base-Backbone interact. energy: 1.393
local terms energy: -254.919621
where:
bonds (distance) C4'-P energy: -83.253
bonds (distance) P-C4' energy: -86.416
flat angles C4'-P-C4' energy: -55.582
flat angles P-C4'-P energy: -31.406
tors. eta vs tors. theta energy: 1.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -354.145115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.145115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.645115 (E_RNA)
where:
Base-Base interactions energy: -137.513
where: short stacking energy: -119.116
Base-Backbone interact. energy: -0.341
local terms energy: -253.791011
where:
bonds (distance) C4'-P energy: -79.978
bonds (distance) P-C4' energy: -78.417
flat angles C4'-P-C4' energy: -80.376
flat angles P-C4'-P energy: -31.628
tors. eta vs tors. theta energy: 16.609
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1491.479993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.479993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.979993 (E_RNA)
where:
Base-Base interactions energy: -1049.427
where: short stacking energy: -438.907
Base-Backbone interact. energy: -1.857
local terms energy: -477.695848
where:
bonds (distance) C4'-P energy: -96.775
bonds (distance) P-C4' energy: -92.993
flat angles C4'-P-C4' energy: -97.502
flat angles P-C4'-P energy: -67.587
tors. eta vs tors. theta energy: -122.838
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1401.162942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.162942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.662942 (E_RNA)
where:
Base-Base interactions energy: -957.531
where: short stacking energy: -427.079
Base-Backbone interact. energy: 2.084
local terms energy: -483.216209
where:
bonds (distance) C4'-P energy: -90.891
bonds (distance) P-C4' energy: -96.948
flat angles C4'-P-C4' energy: -94.594
flat angles P-C4'-P energy: -73.448
tors. eta vs tors. theta energy: -127.335
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1306.454441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.454441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.954441 (E_RNA)
where:
Base-Base interactions energy: -898.272
where: short stacking energy: -409.117
Base-Backbone interact. energy: 0.275
local terms energy: -445.957724
where:
bonds (distance) C4'-P energy: -93.003
bonds (distance) P-C4' energy: -82.047
flat angles C4'-P-C4' energy: -100.290
flat angles P-C4'-P energy: -61.166
tors. eta vs tors. theta energy: -109.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1229.830102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.830102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.330102 (E_RNA)
where:
Base-Base interactions energy: -851.119
where: short stacking energy: -366.741
Base-Backbone interact. energy: 2.680
local terms energy: -418.891000
where:
bonds (distance) C4'-P energy: -92.248
bonds (distance) P-C4' energy: -82.286
flat angles C4'-P-C4' energy: -94.245
flat angles P-C4'-P energy: -60.355
tors. eta vs tors. theta energy: -89.758
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1191.213236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.213236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.713236 (E_RNA)
where:
Base-Base interactions energy: -821.285
where: short stacking energy: -356.342
Base-Backbone interact. energy: 4.056
local terms energy: -411.484171
where:
bonds (distance) C4'-P energy: -88.745
bonds (distance) P-C4' energy: -94.323
flat angles C4'-P-C4' energy: -85.770
flat angles P-C4'-P energy: -59.361
tors. eta vs tors. theta energy: -83.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1117.134592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.134592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.634592 (E_RNA)
where:
Base-Base interactions energy: -764.461
where: short stacking energy: -300.188
Base-Backbone interact. energy: -2.104
local terms energy: -388.069201
where:
bonds (distance) C4'-P energy: -89.589
bonds (distance) P-C4' energy: -79.050
flat angles C4'-P-C4' energy: -92.654
flat angles P-C4'-P energy: -55.467
tors. eta vs tors. theta energy: -71.309
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -947.481260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.481260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.981260 (E_RNA)
where:
Base-Base interactions energy: -613.695
where: short stacking energy: -290.246
Base-Backbone interact. energy: -0.010
local terms energy: -371.275985
where:
bonds (distance) C4'-P energy: -87.004
bonds (distance) P-C4' energy: -84.678
flat angles C4'-P-C4' energy: -76.570
flat angles P-C4'-P energy: -49.127
tors. eta vs tors. theta energy: -73.897
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -591.421850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.421850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.921850 (E_RNA)
where:
Base-Base interactions energy: -327.705
where: short stacking energy: -185.623
Base-Backbone interact. energy: -1.546
local terms energy: -299.670437
where:
bonds (distance) C4'-P energy: -64.927
bonds (distance) P-C4' energy: -90.088
flat angles C4'-P-C4' energy: -82.184
flat angles P-C4'-P energy: -48.857
tors. eta vs tors. theta energy: -13.613
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -434.083699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.083699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.583699 (E_RNA)
where:
Base-Base interactions energy: -203.381
where: short stacking energy: -142.823
Base-Backbone interact. energy: 7.362
local terms energy: -275.565372
where:
bonds (distance) C4'-P energy: -70.677
bonds (distance) P-C4' energy: -83.183
flat angles C4'-P-C4' energy: -74.380
flat angles P-C4'-P energy: -51.905
tors. eta vs tors. theta energy: 4.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -336.275970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.275970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.775970 (E_RNA)
where:
Base-Base interactions energy: -125.866
where: short stacking energy: -103.136
Base-Backbone interact. energy: -3.203
local terms energy: -244.706600
where:
bonds (distance) C4'-P energy: -76.467
bonds (distance) P-C4' energy: -77.326
flat angles C4'-P-C4' energy: -66.293
flat angles P-C4'-P energy: -43.066
tors. eta vs tors. theta energy: 18.445
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1473.556459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.556459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.056459 (E_RNA)
where:
Base-Base interactions energy: -1033.055
where: short stacking energy: -431.356
Base-Backbone interact. energy: -4.548
local terms energy: -473.454058
where:
bonds (distance) C4'-P energy: -94.670
bonds (distance) P-C4' energy: -89.151
flat angles C4'-P-C4' energy: -102.985
flat angles P-C4'-P energy: -75.245
tors. eta vs tors. theta energy: -111.404
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1421.610047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.610047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.110047 (E_RNA)
where:
Base-Base interactions energy: -962.673
where: short stacking energy: -443.201
Base-Backbone interact. energy: -2.422
local terms energy: -494.015226
where:
bonds (distance) C4'-P energy: -85.990
bonds (distance) P-C4' energy: -94.355
flat angles C4'-P-C4' energy: -112.810
flat angles P-C4'-P energy: -71.830
tors. eta vs tors. theta energy: -129.030
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1326.764611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.764611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.264611 (E_RNA)
where:
Base-Base interactions energy: -920.817
where: short stacking energy: -417.846
Base-Backbone interact. energy: 0.694
local terms energy: -444.141943
where:
bonds (distance) C4'-P energy: -82.950
bonds (distance) P-C4' energy: -95.578
flat angles C4'-P-C4' energy: -94.273
flat angles P-C4'-P energy: -61.890
tors. eta vs tors. theta energy: -109.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1202.656353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.656353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.156353 (E_RNA)
where:
Base-Base interactions energy: -823.852
where: short stacking energy: -358.887
Base-Backbone interact. energy: 0.208
local terms energy: -416.512465
where:
bonds (distance) C4'-P energy: -81.827
bonds (distance) P-C4' energy: -89.442
flat angles C4'-P-C4' energy: -112.095
flat angles P-C4'-P energy: -49.644
tors. eta vs tors. theta energy: -83.505
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1116.273595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.273595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.773595 (E_RNA)
where:
Base-Base interactions energy: -751.262
where: short stacking energy: -324.840
Base-Backbone interact. energy: -2.127
local terms energy: -400.384280
where:
bonds (distance) C4'-P energy: -105.784
bonds (distance) P-C4' energy: -65.966
flat angles C4'-P-C4' energy: -92.768
flat angles P-C4'-P energy: -61.452
tors. eta vs tors. theta energy: -74.414
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1078.976109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.976109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.476109 (E_RNA)
where:
Base-Base interactions energy: -737.185
where: short stacking energy: -326.119
Base-Backbone interact. energy: -1.267
local terms energy: -378.024296
where:
bonds (distance) C4'-P energy: -70.601
bonds (distance) P-C4' energy: -80.869
flat angles C4'-P-C4' energy: -94.337
flat angles P-C4'-P energy: -52.186
tors. eta vs tors. theta energy: -80.030
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -948.708558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.708558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.208558 (E_RNA)
where:
Base-Base interactions energy: -622.741
where: short stacking energy: -272.410
Base-Backbone interact. energy: -1.628
local terms energy: -361.839454
where:
bonds (distance) C4'-P energy: -83.079
bonds (distance) P-C4' energy: -87.859
flat angles C4'-P-C4' energy: -83.767
flat angles P-C4'-P energy: -49.749
tors. eta vs tors. theta energy: -57.386
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -606.539571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.539571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.039571 (E_RNA)
where:
Base-Base interactions energy: -375.053
where: short stacking energy: -189.201
Base-Backbone interact. energy: -1.178
local terms energy: -267.808487
where:
bonds (distance) C4'-P energy: -65.680
bonds (distance) P-C4' energy: -88.486
flat angles C4'-P-C4' energy: -68.590
flat angles P-C4'-P energy: -32.948
tors. eta vs tors. theta energy: -12.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -366.660283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.660283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.160283 (E_RNA)
where:
Base-Base interactions energy: -128.782
where: short stacking energy: -110.684
Base-Backbone interact. energy: 0.313
local terms energy: -275.691413
where:
bonds (distance) C4'-P energy: -79.092
bonds (distance) P-C4' energy: -79.639
flat angles C4'-P-C4' energy: -83.628
flat angles P-C4'-P energy: -37.047
tors. eta vs tors. theta energy: 3.715
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -399.255790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.255790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.755790 (E_RNA)
where:
Base-Base interactions energy: -205.835
where: short stacking energy: -133.208
Base-Backbone interact. energy: 4.582
local terms energy: -235.503239
where:
bonds (distance) C4'-P energy: -75.139
bonds (distance) P-C4' energy: -61.794
flat angles C4'-P-C4' energy: -78.982
flat angles P-C4'-P energy: -30.653
tors. eta vs tors. theta energy: 11.064
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1490.188538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.188538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.688538 (E_RNA)
where:
Base-Base interactions energy: -1067.893
where: short stacking energy: -446.049
Base-Backbone interact. energy: 4.229
local terms energy: -464.024716
where:
bonds (distance) C4'-P energy: -87.546
bonds (distance) P-C4' energy: -88.957
flat angles C4'-P-C4' energy: -108.440
flat angles P-C4'-P energy: -61.792
tors. eta vs tors. theta energy: -117.290
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1387.355081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.355081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.855081 (E_RNA)
where:
Base-Base interactions energy: -974.486
where: short stacking energy: -432.330
Base-Backbone interact. energy: -0.769
local terms energy: -449.600113
where:
bonds (distance) C4'-P energy: -90.272
bonds (distance) P-C4' energy: -96.316
flat angles C4'-P-C4' energy: -95.356
flat angles P-C4'-P energy: -52.011
tors. eta vs tors. theta energy: -115.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1340.608636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.608636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.108636 (E_RNA)
where:
Base-Base interactions energy: -934.298
where: short stacking energy: -424.131
Base-Backbone interact. energy: -2.896
local terms energy: -440.915326
where:
bonds (distance) C4'-P energy: -92.484
bonds (distance) P-C4' energy: -82.514
flat angles C4'-P-C4' energy: -99.976
flat angles P-C4'-P energy: -51.820
tors. eta vs tors. theta energy: -114.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1252.643495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.643495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.143495 (E_RNA)
where:
Base-Base interactions energy: -855.896
where: short stacking energy: -373.184
Base-Backbone interact. energy: -0.773
local terms energy: -433.474544
where:
bonds (distance) C4'-P energy: -85.881
bonds (distance) P-C4' energy: -94.243
flat angles C4'-P-C4' energy: -90.637
flat angles P-C4'-P energy: -63.621
tors. eta vs tors. theta energy: -99.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1165.298331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.298331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.798331 (E_RNA)
where:
Base-Base interactions energy: -794.929
where: short stacking energy: -354.521
Base-Backbone interact. energy: -2.484
local terms energy: -405.385923
where:
bonds (distance) C4'-P energy: -80.405
bonds (distance) P-C4' energy: -83.953
flat angles C4'-P-C4' energy: -94.649
flat angles P-C4'-P energy: -63.199
tors. eta vs tors. theta energy: -83.180
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1076.909905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.909905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.409905 (E_RNA)
where:
Base-Base interactions energy: -732.770
where: short stacking energy: -333.591
Base-Backbone interact. energy: 1.632
local terms energy: -383.272428
where:
bonds (distance) C4'-P energy: -90.004
bonds (distance) P-C4' energy: -77.148
flat angles C4'-P-C4' energy: -81.041
flat angles P-C4'-P energy: -52.564
tors. eta vs tors. theta energy: -82.515
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -947.769756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.769756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.269756 (E_RNA)
where:
Base-Base interactions energy: -622.513
where: short stacking energy: -289.810
Base-Backbone interact. energy: 1.492
local terms energy: -364.248581
where:
bonds (distance) C4'-P energy: -73.404
bonds (distance) P-C4' energy: -89.194
flat angles C4'-P-C4' energy: -87.519
flat angles P-C4'-P energy: -47.324
tors. eta vs tors. theta energy: -66.808
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -665.560386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.560386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.060386 (E_RNA)
where:
Base-Base interactions energy: -426.417
where: short stacking energy: -221.314
Base-Backbone interact. energy: -0.759
local terms energy: -275.884346
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -98.311
flat angles P-C4'-P energy: -28.152
tors. eta vs tors. theta energy: -22.540
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -383.848914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.848914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.348914 (E_RNA)
where:
Base-Base interactions energy: -151.260
where: short stacking energy: -140.360
Base-Backbone interact. energy: -1.319
local terms energy: -268.769480
where:
bonds (distance) C4'-P energy: -77.901
bonds (distance) P-C4' energy: -79.003
flat angles C4'-P-C4' energy: -65.109
flat angles P-C4'-P energy: -42.336
tors. eta vs tors. theta energy: -4.420
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -418.291241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.291241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.791241 (E_RNA)
where:
Base-Base interactions energy: -199.919
where: short stacking energy: -129.615
Base-Backbone interact. energy: 0.305
local terms energy: -256.176931
where:
bonds (distance) C4'-P energy: -68.344
bonds (distance) P-C4' energy: -64.662
flat angles C4'-P-C4' energy: -80.494
flat angles P-C4'-P energy: -48.350
tors. eta vs tors. theta energy: 5.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1477.968471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.968471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.468471 (E_RNA)
where:
Base-Base interactions energy: -1060.830
where: short stacking energy: -462.560
Base-Backbone interact. energy: -1.705
local terms energy: -452.933486
where:
bonds (distance) C4'-P energy: -86.710
bonds (distance) P-C4' energy: -87.871
flat angles C4'-P-C4' energy: -104.822
flat angles P-C4'-P energy: -60.032
tors. eta vs tors. theta energy: -113.498
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1357.016723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.016723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.516723 (E_RNA)
where:
Base-Base interactions energy: -937.085
where: short stacking energy: -430.232
Base-Backbone interact. energy: -0.855
local terms energy: -456.576766
where:
bonds (distance) C4'-P energy: -80.432
bonds (distance) P-C4' energy: -96.199
flat angles C4'-P-C4' energy: -102.435
flat angles P-C4'-P energy: -68.797
tors. eta vs tors. theta energy: -108.713
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1351.949576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.949576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.449576 (E_RNA)
where:
Base-Base interactions energy: -945.543
where: short stacking energy: -407.796
Base-Backbone interact. energy: 1.144
local terms energy: -445.050628
where:
bonds (distance) C4'-P energy: -102.068
bonds (distance) P-C4' energy: -80.283
flat angles C4'-P-C4' energy: -86.453
flat angles P-C4'-P energy: -63.603
tors. eta vs tors. theta energy: -112.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1254.240213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.240213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.740213 (E_RNA)
where:
Base-Base interactions energy: -883.675
where: short stacking energy: -356.739
Base-Backbone interact. energy: -0.859
local terms energy: -407.206116
where:
bonds (distance) C4'-P energy: -72.931
bonds (distance) P-C4' energy: -83.983
flat angles C4'-P-C4' energy: -101.443
flat angles P-C4'-P energy: -59.102
tors. eta vs tors. theta energy: -89.747
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1154.742124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.742124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.242124 (E_RNA)
where:
Base-Base interactions energy: -787.415
where: short stacking energy: -350.983
Base-Backbone interact. energy: -2.435
local terms energy: -402.392331
where:
bonds (distance) C4'-P energy: -72.251
bonds (distance) P-C4' energy: -82.682
flat angles C4'-P-C4' energy: -106.299
flat angles P-C4'-P energy: -54.048
tors. eta vs tors. theta energy: -87.113
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1022.424811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.924811 (E_RNA)
where:
Base-Base interactions energy: -687.762
where: short stacking energy: -330.013
Base-Backbone interact. energy: 0.747
local terms energy: -372.910220
where:
bonds (distance) C4'-P energy: -82.083
bonds (distance) P-C4' energy: -83.534
flat angles C4'-P-C4' energy: -83.821
flat angles P-C4'-P energy: -46.343
tors. eta vs tors. theta energy: -77.129
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -957.573110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.573110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.073110 (E_RNA)
where:
Base-Base interactions energy: -629.127
where: short stacking energy: -273.715
Base-Backbone interact. energy: -1.418
local terms energy: -364.527637
where:
bonds (distance) C4'-P energy: -75.554
bonds (distance) P-C4' energy: -87.168
flat angles C4'-P-C4' energy: -85.726
flat angles P-C4'-P energy: -52.599
tors. eta vs tors. theta energy: -63.481
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -739.398250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.398250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.898250 (E_RNA)
where:
Base-Base interactions energy: -467.040
where: short stacking energy: -231.408
Base-Backbone interact. energy: 2.651
local terms energy: -312.509446
where:
bonds (distance) C4'-P energy: -83.895
bonds (distance) P-C4' energy: -74.144
flat angles C4'-P-C4' energy: -77.496
flat angles P-C4'-P energy: -37.501
tors. eta vs tors. theta energy: -39.473
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -401.879706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.879706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.379706 (E_RNA)
where:
Base-Base interactions energy: -165.629
where: short stacking energy: -130.528
Base-Backbone interact. energy: 1.190
local terms energy: -274.941465
where:
bonds (distance) C4'-P energy: -76.658
bonds (distance) P-C4' energy: -91.331
flat angles C4'-P-C4' energy: -74.130
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: 15.845
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -339.047370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.047370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.547370 (E_RNA)
where:
Base-Base interactions energy: -111.548
where: short stacking energy: -81.694
Base-Backbone interact. energy: 0.388
local terms energy: -265.387351
where:
bonds (distance) C4'-P energy: -77.190
bonds (distance) P-C4' energy: -84.834
flat angles C4'-P-C4' energy: -71.670
flat angles P-C4'-P energy: -41.797
tors. eta vs tors. theta energy: 10.103
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1480.027215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.527215 (E_RNA)
where:
Base-Base interactions energy: -1046.831
where: short stacking energy: -438.016
Base-Backbone interact. energy: -2.297
local terms energy: -468.399227
where:
bonds (distance) C4'-P energy: -94.085
bonds (distance) P-C4' energy: -91.413
flat angles C4'-P-C4' energy: -97.321
flat angles P-C4'-P energy: -66.923
tors. eta vs tors. theta energy: -118.658
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1416.229881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.229881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.729881 (E_RNA)
where:
Base-Base interactions energy: -965.120
where: short stacking energy: -451.841
Base-Backbone interact. energy: 1.046
local terms energy: -489.656006
where:
bonds (distance) C4'-P energy: -98.164
bonds (distance) P-C4' energy: -89.784
flat angles C4'-P-C4' energy: -118.087
flat angles P-C4'-P energy: -63.047
tors. eta vs tors. theta energy: -120.574
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1314.550457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.050457 (E_RNA)
where:
Base-Base interactions energy: -882.045
where: short stacking energy: -388.152
Base-Backbone interact. energy: 0.143
local terms energy: -470.148402
where:
bonds (distance) C4'-P energy: -90.724
bonds (distance) P-C4' energy: -82.405
flat angles C4'-P-C4' energy: -102.179
flat angles P-C4'-P energy: -77.399
tors. eta vs tors. theta energy: -117.441
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1267.853339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.853339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.353339 (E_RNA)
where:
Base-Base interactions energy: -887.075
where: short stacking energy: -385.211
Base-Backbone interact. energy: 0.624
local terms energy: -418.902468
where:
bonds (distance) C4'-P energy: -85.195
bonds (distance) P-C4' energy: -75.026
flat angles C4'-P-C4' energy: -92.275
flat angles P-C4'-P energy: -58.973
tors. eta vs tors. theta energy: -107.432
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1199.554266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.554266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.054266 (E_RNA)
where:
Base-Base interactions energy: -844.029
where: short stacking energy: -335.101
Base-Backbone interact. energy: -1.081
local terms energy: -391.944452
where:
bonds (distance) C4'-P energy: -78.064
bonds (distance) P-C4' energy: -87.357
flat angles C4'-P-C4' energy: -88.470
flat angles P-C4'-P energy: -55.544
tors. eta vs tors. theta energy: -82.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1058.291039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.291039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.791039 (E_RNA)
where:
Base-Base interactions energy: -715.707
where: short stacking energy: -312.254
Base-Backbone interact. energy: -0.603
local terms energy: -379.481404
where:
bonds (distance) C4'-P energy: -83.878
bonds (distance) P-C4' energy: -84.604
flat angles C4'-P-C4' energy: -83.377
flat angles P-C4'-P energy: -47.794
tors. eta vs tors. theta energy: -79.828
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -974.265050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.765050 (E_RNA)
where:
Base-Base interactions energy: -633.564
where: short stacking energy: -304.360
Base-Backbone interact. energy: -1.618
local terms energy: -376.582459
where:
bonds (distance) C4'-P energy: -73.265
bonds (distance) P-C4' energy: -88.608
flat angles C4'-P-C4' energy: -87.296
flat angles P-C4'-P energy: -50.271
tors. eta vs tors. theta energy: -77.143
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -735.389048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.389048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.889048 (E_RNA)
where:
Base-Base interactions energy: -477.006
where: short stacking energy: -234.859
Base-Backbone interact. energy: -1.251
local terms energy: -294.632456
where:
bonds (distance) C4'-P energy: -89.649
bonds (distance) P-C4' energy: -77.439
flat angles C4'-P-C4' energy: -59.569
flat angles P-C4'-P energy: -31.838
tors. eta vs tors. theta energy: -36.138
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -412.329768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.829768 (E_RNA)
where:
Base-Base interactions energy: -161.820
where: short stacking energy: -118.105
Base-Backbone interact. energy: 1.158
local terms energy: -289.167105
where:
bonds (distance) C4'-P energy: -80.207
bonds (distance) P-C4' energy: -81.812
flat angles C4'-P-C4' energy: -83.918
flat angles P-C4'-P energy: -42.454
tors. eta vs tors. theta energy: -0.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -335.631297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.131297 (E_RNA)
where:
Base-Base interactions energy: -125.865
where: short stacking energy: -105.500
Base-Backbone interact. energy: 3.652
local terms energy: -250.919057
where:
bonds (distance) C4'-P energy: -82.971
bonds (distance) P-C4' energy: -81.989
flat angles C4'-P-C4' energy: -67.418
flat angles P-C4'-P energy: -36.084
tors. eta vs tors. theta energy: 17.543
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1475.432315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.432315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.932315 (E_RNA)
where:
Base-Base interactions energy: -1037.274
where: short stacking energy: -437.847
Base-Backbone interact. energy: -1.661
local terms energy: -473.997383
where:
bonds (distance) C4'-P energy: -104.830
bonds (distance) P-C4' energy: -99.417
flat angles C4'-P-C4' energy: -101.461
flat angles P-C4'-P energy: -49.088
tors. eta vs tors. theta energy: -119.201
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1432.408031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.908031 (E_RNA)
where:
Base-Base interactions energy: -992.578
where: short stacking energy: -415.618
Base-Backbone interact. energy: -1.803
local terms energy: -475.527407
where:
bonds (distance) C4'-P energy: -84.454
bonds (distance) P-C4' energy: -96.691
flat angles C4'-P-C4' energy: -105.586
flat angles P-C4'-P energy: -69.779
tors. eta vs tors. theta energy: -119.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1300.204034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.204034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.704034 (E_RNA)
where:
Base-Base interactions energy: -883.526
where: short stacking energy: -397.423
Base-Backbone interact. energy: -1.697
local terms energy: -452.481886
where:
bonds (distance) C4'-P energy: -85.093
bonds (distance) P-C4' energy: -90.466
flat angles C4'-P-C4' energy: -100.365
flat angles P-C4'-P energy: -58.982
tors. eta vs tors. theta energy: -117.576
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1265.583166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.583166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.083166 (E_RNA)
where:
Base-Base interactions energy: -864.833
where: short stacking energy: -397.966
Base-Backbone interact. energy: -1.976
local terms energy: -436.273812
where:
bonds (distance) C4'-P energy: -80.898
bonds (distance) P-C4' energy: -89.624
flat angles C4'-P-C4' energy: -87.812
flat angles P-C4'-P energy: -67.843
tors. eta vs tors. theta energy: -110.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1157.432952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.432952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.932952 (E_RNA)
where:
Base-Base interactions energy: -795.396
where: short stacking energy: -325.927
Base-Backbone interact. energy: -0.447
local terms energy: -399.089162
where:
bonds (distance) C4'-P energy: -61.384
bonds (distance) P-C4' energy: -88.354
flat angles C4'-P-C4' energy: -99.762
flat angles P-C4'-P energy: -65.678
tors. eta vs tors. theta energy: -83.911
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1063.374816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.374816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.874816 (E_RNA)
where:
Base-Base interactions energy: -728.148
where: short stacking energy: -328.565
Base-Backbone interact. energy: 1.247
local terms energy: -373.974098
where:
bonds (distance) C4'-P energy: -80.759
bonds (distance) P-C4' energy: -78.061
flat angles C4'-P-C4' energy: -94.606
flat angles P-C4'-P energy: -33.342
tors. eta vs tors. theta energy: -87.207
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -841.355436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.355436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.855436 (E_RNA)
where:
Base-Base interactions energy: -546.959
where: short stacking energy: -269.948
Base-Backbone interact. energy: 1.042
local terms energy: -332.938053
where:
bonds (distance) C4'-P energy: -76.511
bonds (distance) P-C4' energy: -88.260
flat angles C4'-P-C4' energy: -90.241
flat angles P-C4'-P energy: -35.159
tors. eta vs tors. theta energy: -42.767
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -745.243054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.243054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.743054 (E_RNA)
where:
Base-Base interactions energy: -449.515
where: short stacking energy: -225.581
Base-Backbone interact. energy: 1.321
local terms energy: -334.549477
where:
bonds (distance) C4'-P energy: -77.147
bonds (distance) P-C4' energy: -82.796
flat angles C4'-P-C4' energy: -73.173
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -54.586
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -368.866663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.866663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.366663 (E_RNA)
where:
Base-Base interactions energy: -122.226
where: short stacking energy: -105.551
Base-Backbone interact. energy: 0.839
local terms energy: -284.979849
where:
bonds (distance) C4'-P energy: -81.018
bonds (distance) P-C4' energy: -97.231
flat angles C4'-P-C4' energy: -67.667
flat angles P-C4'-P energy: -46.411
tors. eta vs tors. theta energy: 7.347
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -346.397082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.397082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.897082 (E_RNA)
where:
Base-Base interactions energy: -120.260
where: short stacking energy: -97.902
Base-Backbone interact. energy: -1.853
local terms energy: -261.783813
where:
bonds (distance) C4'-P energy: -86.958
bonds (distance) P-C4' energy: -95.749
flat angles C4'-P-C4' energy: -59.948
flat angles P-C4'-P energy: -39.288
tors. eta vs tors. theta energy: 20.159
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1457.720918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.220918 (E_RNA)
where:
Base-Base interactions energy: -1033.185
where: short stacking energy: -444.583
Base-Backbone interact. energy: -2.005
local terms energy: -460.030782
where:
bonds (distance) C4'-P energy: -94.146
bonds (distance) P-C4' energy: -93.592
flat angles C4'-P-C4' energy: -90.345
flat angles P-C4'-P energy: -63.195
tors. eta vs tors. theta energy: -118.753
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1427.702025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.702025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.202025 (E_RNA)
where:
Base-Base interactions energy: -983.494
where: short stacking energy: -431.243
Base-Backbone interact. energy: -1.185
local terms energy: -480.523108
where:
bonds (distance) C4'-P energy: -82.606
bonds (distance) P-C4' energy: -88.724
flat angles C4'-P-C4' energy: -106.253
flat angles P-C4'-P energy: -77.830
tors. eta vs tors. theta energy: -125.109
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1311.109180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.109180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.609180 (E_RNA)
where:
Base-Base interactions energy: -897.422
where: short stacking energy: -400.187
Base-Backbone interact. energy: -2.352
local terms energy: -448.834410
where:
bonds (distance) C4'-P energy: -88.891
bonds (distance) P-C4' energy: -94.335
flat angles C4'-P-C4' energy: -89.774
flat angles P-C4'-P energy: -66.644
tors. eta vs tors. theta energy: -109.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1234.044324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.544324 (E_RNA)
where:
Base-Base interactions energy: -843.826
where: short stacking energy: -376.614
Base-Backbone interact. energy: -1.377
local terms energy: -426.340631
where:
bonds (distance) C4'-P energy: -83.165
bonds (distance) P-C4' energy: -90.333
flat angles C4'-P-C4' energy: -95.695
flat angles P-C4'-P energy: -56.414
tors. eta vs tors. theta energy: -100.734
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1180.230998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.230998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.730998 (E_RNA)
where:
Base-Base interactions energy: -829.348
where: short stacking energy: -357.542
Base-Backbone interact. energy: 0.153
local terms energy: -388.535762
where:
bonds (distance) C4'-P energy: -66.268
bonds (distance) P-C4' energy: -90.623
flat angles C4'-P-C4' energy: -89.171
flat angles P-C4'-P energy: -51.066
tors. eta vs tors. theta energy: -91.408
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1073.931736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.931736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.431736 (E_RNA)
where:
Base-Base interactions energy: -724.463
where: short stacking energy: -328.268
Base-Backbone interact. energy: 5.188
local terms energy: -392.156632
where:
bonds (distance) C4'-P energy: -93.481
bonds (distance) P-C4' energy: -75.239
flat angles C4'-P-C4' energy: -83.081
flat angles P-C4'-P energy: -50.428
tors. eta vs tors. theta energy: -89.928
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -885.820390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.820390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.320390 (E_RNA)
where:
Base-Base interactions energy: -581.966
where: short stacking energy: -244.695
Base-Backbone interact. energy: -3.622
local terms energy: -337.732992
where:
bonds (distance) C4'-P energy: -80.173
bonds (distance) P-C4' energy: -88.241
flat angles C4'-P-C4' energy: -86.122
flat angles P-C4'-P energy: -49.064
tors. eta vs tors. theta energy: -34.134
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -794.549624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.549624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.049624 (E_RNA)
where:
Base-Base interactions energy: -489.463
where: short stacking energy: -249.655
Base-Backbone interact. energy: -2.067
local terms energy: -340.520089
where:
bonds (distance) C4'-P energy: -79.540
bonds (distance) P-C4' energy: -75.650
flat angles C4'-P-C4' energy: -93.462
flat angles P-C4'-P energy: -45.994
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -404.178545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.178545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.678545 (E_RNA)
where:
Base-Base interactions energy: -186.841
where: short stacking energy: -115.586
Base-Backbone interact. energy: 3.691
local terms energy: -258.529261
where:
bonds (distance) C4'-P energy: -63.278
bonds (distance) P-C4' energy: -85.286
flat angles C4'-P-C4' energy: -72.262
flat angles P-C4'-P energy: -44.295
tors. eta vs tors. theta energy: 6.592
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -387.458491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.458491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.958491 (E_RNA)
where:
Base-Base interactions energy: -175.630
where: short stacking energy: -116.412
Base-Backbone interact. energy: -1.817
local terms energy: -247.511339
where:
bonds (distance) C4'-P energy: -74.254
bonds (distance) P-C4' energy: -77.974
flat angles C4'-P-C4' energy: -57.624
flat angles P-C4'-P energy: -35.963
tors. eta vs tors. theta energy: -1.696
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1482.804471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.804471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.304471 (E_RNA)
where:
Base-Base interactions energy: -1041.715
where: short stacking energy: -435.102
Base-Backbone interact. energy: -1.680
local terms energy: -476.909994
where:
bonds (distance) C4'-P energy: -97.274
bonds (distance) P-C4' energy: -86.581
flat angles C4'-P-C4' energy: -109.108
flat angles P-C4'-P energy: -69.728
tors. eta vs tors. theta energy: -114.218
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1480.654229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.654229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.154229 (E_RNA)
where:
Base-Base interactions energy: -1037.856
where: short stacking energy: -444.208
Base-Backbone interact. energy: 0.853
local terms energy: -481.151963
where:
bonds (distance) C4'-P energy: -77.333
bonds (distance) P-C4' energy: -93.923
flat angles C4'-P-C4' energy: -99.397
flat angles P-C4'-P energy: -78.683
tors. eta vs tors. theta energy: -131.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1259.454461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.454461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.954461 (E_RNA)
where:
Base-Base interactions energy: -846.184
where: short stacking energy: -390.803
Base-Backbone interact. energy: -1.322
local terms energy: -449.448275
where:
bonds (distance) C4'-P energy: -77.767
bonds (distance) P-C4' energy: -93.740
flat angles C4'-P-C4' energy: -97.913
flat angles P-C4'-P energy: -67.566
tors. eta vs tors. theta energy: -112.462
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1261.735331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.735331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.235331 (E_RNA)
where:
Base-Base interactions energy: -906.246
where: short stacking energy: -397.534
Base-Backbone interact. energy: 1.227
local terms energy: -394.216687
where:
bonds (distance) C4'-P energy: -82.802
bonds (distance) P-C4' energy: -95.867
flat angles C4'-P-C4' energy: -90.150
flat angles P-C4'-P energy: -42.777
tors. eta vs tors. theta energy: -82.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1212.638463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.638463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.138463 (E_RNA)
where:
Base-Base interactions energy: -839.519
where: short stacking energy: -334.595
Base-Backbone interact. energy: -4.153
local terms energy: -406.466526
where:
bonds (distance) C4'-P energy: -76.012
bonds (distance) P-C4' energy: -103.237
flat angles C4'-P-C4' energy: -86.192
flat angles P-C4'-P energy: -57.375
tors. eta vs tors. theta energy: -83.651
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1095.729712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.729712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.229712 (E_RNA)
where:
Base-Base interactions energy: -733.392
where: short stacking energy: -341.951
Base-Backbone interact. energy: -1.859
local terms energy: -397.979289
where:
bonds (distance) C4'-P energy: -78.908
bonds (distance) P-C4' energy: -84.427
flat angles C4'-P-C4' energy: -89.111
flat angles P-C4'-P energy: -47.600
tors. eta vs tors. theta energy: -97.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -901.805867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.805867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.305867 (E_RNA)
where:
Base-Base interactions energy: -614.475
where: short stacking energy: -270.999
Base-Backbone interact. energy: -2.885
local terms energy: -321.945790
where:
bonds (distance) C4'-P energy: -60.972
bonds (distance) P-C4' energy: -90.385
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -42.533
tors. eta vs tors. theta energy: -56.229
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -757.129544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.129544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.629544 (E_RNA)
where:
Base-Base interactions energy: -490.731
where: short stacking energy: -240.057
Base-Backbone interact. energy: -0.754
local terms energy: -303.144872
where:
bonds (distance) C4'-P energy: -53.730
bonds (distance) P-C4' energy: -89.097
flat angles C4'-P-C4' energy: -76.382
flat angles P-C4'-P energy: -43.769
tors. eta vs tors. theta energy: -40.167
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -430.031659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.031659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.531659 (E_RNA)
where:
Base-Base interactions energy: -197.517
where: short stacking energy: -148.083
Base-Backbone interact. energy: -1.464
local terms energy: -268.549912
where:
bonds (distance) C4'-P energy: -85.668
bonds (distance) P-C4' energy: -82.757
flat angles C4'-P-C4' energy: -65.110
flat angles P-C4'-P energy: -40.656
tors. eta vs tors. theta energy: 5.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -364.412279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.412279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.912279 (E_RNA)
where:
Base-Base interactions energy: -159.765
where: short stacking energy: -90.553
Base-Backbone interact. energy: -1.248
local terms energy: -240.899187
where:
bonds (distance) C4'-P energy: -75.653
bonds (distance) P-C4' energy: -82.596
flat angles C4'-P-C4' energy: -56.046
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: 18.815
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1465.006243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.006243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.506243 (E_RNA)
where:
Base-Base interactions energy: -1032.248
where: short stacking energy: -425.617
Base-Backbone interact. energy: -4.141
local terms energy: -466.117573
where:
bonds (distance) C4'-P energy: -100.808
bonds (distance) P-C4' energy: -92.411
flat angles C4'-P-C4' energy: -103.701
flat angles P-C4'-P energy: -54.538
tors. eta vs tors. theta energy: -114.660
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1464.350134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.350134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.850134 (E_RNA)
where:
Base-Base interactions energy: -1021.231
where: short stacking energy: -436.951
Base-Backbone interact. energy: -1.782
local terms energy: -478.837459
where:
bonds (distance) C4'-P energy: -96.946
bonds (distance) P-C4' energy: -89.684
flat angles C4'-P-C4' energy: -110.548
flat angles P-C4'-P energy: -64.294
tors. eta vs tors. theta energy: -117.365
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1287.734003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.734003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.234003 (E_RNA)
where:
Base-Base interactions energy: -890.561
where: short stacking energy: -401.934
Base-Backbone interact. energy: 4.318
local terms energy: -438.990817
where:
bonds (distance) C4'-P energy: -91.214
bonds (distance) P-C4' energy: -94.829
flat angles C4'-P-C4' energy: -91.623
flat angles P-C4'-P energy: -50.678
tors. eta vs tors. theta energy: -110.648
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1271.524253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.024253 (E_RNA)
where:
Base-Base interactions energy: -877.312
where: short stacking energy: -384.346
Base-Backbone interact. energy: -2.531
local terms energy: -429.180537
where:
bonds (distance) C4'-P energy: -91.320
bonds (distance) P-C4' energy: -83.582
flat angles C4'-P-C4' energy: -95.109
flat angles P-C4'-P energy: -58.602
tors. eta vs tors. theta energy: -100.567
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1264.268806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.268806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.768806 (E_RNA)
where:
Base-Base interactions energy: -878.368
where: short stacking energy: -387.277
Base-Backbone interact. energy: -3.904
local terms energy: -419.496716
where:
bonds (distance) C4'-P energy: -79.011
bonds (distance) P-C4' energy: -83.857
flat angles C4'-P-C4' energy: -95.322
flat angles P-C4'-P energy: -54.568
tors. eta vs tors. theta energy: -106.739
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1041.998143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.998143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.498143 (E_RNA)
where:
Base-Base interactions energy: -683.637
where: short stacking energy: -324.738
Base-Backbone interact. energy: 1.274
local terms energy: -397.135304
where:
bonds (distance) C4'-P energy: -84.556
bonds (distance) P-C4' energy: -73.450
flat angles C4'-P-C4' energy: -91.384
flat angles P-C4'-P energy: -53.853
tors. eta vs tors. theta energy: -93.892
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -906.477121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.477121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.977121 (E_RNA)
where:
Base-Base interactions energy: -591.793
where: short stacking energy: -280.989
Base-Backbone interact. energy: -0.449
local terms energy: -351.734757
where:
bonds (distance) C4'-P energy: -86.962
bonds (distance) P-C4' energy: -84.199
flat angles C4'-P-C4' energy: -82.358
flat angles P-C4'-P energy: -39.347
tors. eta vs tors. theta energy: -58.868
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -742.844994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.844994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.344994 (E_RNA)
where:
Base-Base interactions energy: -462.978
where: short stacking energy: -233.929
Base-Backbone interact. energy: 0.267
local terms energy: -317.634423
where:
bonds (distance) C4'-P energy: -80.482
bonds (distance) P-C4' energy: -78.155
flat angles C4'-P-C4' energy: -73.104
flat angles P-C4'-P energy: -29.830
tors. eta vs tors. theta energy: -56.063
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -419.006966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.006966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.506966 (E_RNA)
where:
Base-Base interactions energy: -192.490
where: short stacking energy: -134.818
Base-Backbone interact. energy: 1.387
local terms energy: -265.404131
where:
bonds (distance) C4'-P energy: -69.420
bonds (distance) P-C4' energy: -77.982
flat angles C4'-P-C4' energy: -69.479
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -4.079
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -383.512145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.512145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.012145 (E_RNA)
where:
Base-Base interactions energy: -182.028
where: short stacking energy: -122.887
Base-Backbone interact. energy: -0.755
local terms energy: -238.229348
where:
bonds (distance) C4'-P energy: -63.338
bonds (distance) P-C4' energy: -72.319
flat angles C4'-P-C4' energy: -71.904
flat angles P-C4'-P energy: -41.019
tors. eta vs tors. theta energy: 10.351
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1519.443091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.443091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.943091 (E_RNA)
where:
Base-Base interactions energy: -1069.272
where: short stacking energy: -468.051
Base-Backbone interact. energy: -2.913
local terms energy: -484.758003
where:
bonds (distance) C4'-P energy: -93.919
bonds (distance) P-C4' energy: -84.364
flat angles C4'-P-C4' energy: -102.323
flat angles P-C4'-P energy: -68.988
tors. eta vs tors. theta energy: -135.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1433.052383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.052383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.552383 (E_RNA)
where:
Base-Base interactions energy: -1015.358
where: short stacking energy: -423.747
Base-Backbone interact. energy: -2.759
local terms energy: -452.434594
where:
bonds (distance) C4'-P energy: -90.108
bonds (distance) P-C4' energy: -95.228
flat angles C4'-P-C4' energy: -96.381
flat angles P-C4'-P energy: -63.206
tors. eta vs tors. theta energy: -107.512
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1266.511748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.511748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.011748 (E_RNA)
where:
Base-Base interactions energy: -866.318
where: short stacking energy: -403.823
Base-Backbone interact. energy: 1.940
local terms energy: -439.634240
where:
bonds (distance) C4'-P energy: -79.942
bonds (distance) P-C4' energy: -89.893
flat angles C4'-P-C4' energy: -94.169
flat angles P-C4'-P energy: -71.670
tors. eta vs tors. theta energy: -103.960
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1285.999928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.999928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.499928 (E_RNA)
where:
Base-Base interactions energy: -881.845
where: short stacking energy: -403.770
Base-Backbone interact. energy: 0.506
local terms energy: -442.161051
where:
bonds (distance) C4'-P energy: -101.894
bonds (distance) P-C4' energy: -87.376
flat angles C4'-P-C4' energy: -92.642
flat angles P-C4'-P energy: -52.204
tors. eta vs tors. theta energy: -108.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1234.826704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.826704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.326704 (E_RNA)
where:
Base-Base interactions energy: -862.142
where: short stacking energy: -382.820
Base-Backbone interact. energy: -3.102
local terms energy: -407.082633
where:
bonds (distance) C4'-P energy: -74.882
bonds (distance) P-C4' energy: -88.918
flat angles C4'-P-C4' energy: -92.767
flat angles P-C4'-P energy: -55.620
tors. eta vs tors. theta energy: -94.895
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1026.535943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.535943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.035943 (E_RNA)
where:
Base-Base interactions energy: -715.555
where: short stacking energy: -339.050
Base-Backbone interact. energy: 4.500
local terms energy: -352.981138
where:
bonds (distance) C4'-P energy: -74.981
bonds (distance) P-C4' energy: -63.040
flat angles C4'-P-C4' energy: -83.701
flat angles P-C4'-P energy: -50.728
tors. eta vs tors. theta energy: -80.531
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -929.874061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.874061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.374061 (E_RNA)
where:
Base-Base interactions energy: -613.439
where: short stacking energy: -264.331
Base-Backbone interact. energy: -0.798
local terms energy: -353.137487
where:
bonds (distance) C4'-P energy: -82.915
bonds (distance) P-C4' energy: -77.603
flat angles C4'-P-C4' energy: -80.802
flat angles P-C4'-P energy: -64.766
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -722.497787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.497787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.997787 (E_RNA)
where:
Base-Base interactions energy: -433.167
where: short stacking energy: -238.297
Base-Backbone interact. energy: -1.944
local terms energy: -324.886809
where:
bonds (distance) C4'-P energy: -80.130
bonds (distance) P-C4' energy: -86.516
flat angles C4'-P-C4' energy: -63.409
flat angles P-C4'-P energy: -55.320
tors. eta vs tors. theta energy: -39.512
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -446.127889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.127889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.627889 (E_RNA)
where:
Base-Base interactions energy: -213.452
where: short stacking energy: -140.518
Base-Backbone interact. energy: -2.029
local terms energy: -268.147468
where:
bonds (distance) C4'-P energy: -89.267
bonds (distance) P-C4' energy: -74.958
flat angles C4'-P-C4' energy: -67.635
flat angles P-C4'-P energy: -43.101
tors. eta vs tors. theta energy: 6.814
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -336.066452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.066452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.566452 (E_RNA)
where:
Base-Base interactions energy: -148.489
where: short stacking energy: -99.033
Base-Backbone interact. energy: 6.915
local terms energy: -231.991799
where:
bonds (distance) C4'-P energy: -66.895
bonds (distance) P-C4' energy: -85.086
flat angles C4'-P-C4' energy: -54.692
flat angles P-C4'-P energy: -35.922
tors. eta vs tors. theta energy: 10.603
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1531.999259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.999259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.499259 (E_RNA)
where:
Base-Base interactions energy: -1083.443
where: short stacking energy: -451.177
Base-Backbone interact. energy: -3.344
local terms energy: -482.711455
where:
bonds (distance) C4'-P energy: -99.341
bonds (distance) P-C4' energy: -97.836
flat angles C4'-P-C4' energy: -103.805
flat angles P-C4'-P energy: -63.370
tors. eta vs tors. theta energy: -118.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1435.797774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.797774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.297774 (E_RNA)
where:
Base-Base interactions energy: -1037.452
where: short stacking energy: -444.469
Base-Backbone interact. energy: 1.508
local terms energy: -437.354360
where:
bonds (distance) C4'-P energy: -81.709
bonds (distance) P-C4' energy: -83.289
flat angles C4'-P-C4' energy: -101.730
flat angles P-C4'-P energy: -59.957
tors. eta vs tors. theta energy: -110.669
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1232.019745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.019745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.519745 (E_RNA)
where:
Base-Base interactions energy: -811.713
where: short stacking energy: -388.630
Base-Backbone interact. energy: -2.627
local terms energy: -455.179388
where:
bonds (distance) C4'-P energy: -93.029
bonds (distance) P-C4' energy: -90.666
flat angles C4'-P-C4' energy: -100.800
flat angles P-C4'-P energy: -67.767
tors. eta vs tors. theta energy: -102.918
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1262.930753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.930753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.430753 (E_RNA)
where:
Base-Base interactions energy: -877.657
where: short stacking energy: -387.549
Base-Backbone interact. energy: -3.443
local terms energy: -419.330502
where:
bonds (distance) C4'-P energy: -87.406
bonds (distance) P-C4' energy: -81.071
flat angles C4'-P-C4' energy: -82.579
flat angles P-C4'-P energy: -68.012
tors. eta vs tors. theta energy: -100.263
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1227.864896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.864896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.364896 (E_RNA)
where:
Base-Base interactions energy: -851.187
where: short stacking energy: -371.667
Base-Backbone interact. energy: -2.396
local terms energy: -411.782263
where:
bonds (distance) C4'-P energy: -75.895
bonds (distance) P-C4' energy: -83.222
flat angles C4'-P-C4' energy: -96.647
flat angles P-C4'-P energy: -61.361
tors. eta vs tors. theta energy: -94.658
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1062.212649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.212649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.712649 (E_RNA)
where:
Base-Base interactions energy: -726.776
where: short stacking energy: -325.370
Base-Backbone interact. energy: 0.890
local terms energy: -373.826354
where:
bonds (distance) C4'-P energy: -73.720
bonds (distance) P-C4' energy: -73.989
flat angles C4'-P-C4' energy: -87.376
flat angles P-C4'-P energy: -55.865
tors. eta vs tors. theta energy: -82.876
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -927.391159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.391159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.891159 (E_RNA)
where:
Base-Base interactions energy: -599.910
where: short stacking energy: -293.631
Base-Backbone interact. energy: -1.853
local terms energy: -363.128112
where:
bonds (distance) C4'-P energy: -86.390
bonds (distance) P-C4' energy: -84.062
flat angles C4'-P-C4' energy: -77.856
flat angles P-C4'-P energy: -59.347
tors. eta vs tors. theta energy: -55.473
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -686.996241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.996241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.496241 (E_RNA)
where:
Base-Base interactions energy: -420.786
where: short stacking energy: -218.099
Base-Backbone interact. energy: -0.496
local terms energy: -303.213772
where:
bonds (distance) C4'-P energy: -59.519
bonds (distance) P-C4' energy: -85.338
flat angles C4'-P-C4' energy: -78.309
flat angles P-C4'-P energy: -47.159
tors. eta vs tors. theta energy: -32.889
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -464.186598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.186598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.686598 (E_RNA)
where:
Base-Base interactions energy: -211.702
where: short stacking energy: -155.676
Base-Backbone interact. energy: 1.363
local terms energy: -291.347406
where:
bonds (distance) C4'-P energy: -78.884
bonds (distance) P-C4' energy: -84.562
flat angles C4'-P-C4' energy: -77.220
flat angles P-C4'-P energy: -44.229
tors. eta vs tors. theta energy: -6.453
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -352.489747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.489747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.989747 (E_RNA)
where:
Base-Base interactions energy: -132.626
where: short stacking energy: -96.097
Base-Backbone interact. energy: 0.203
local terms energy: -257.566825
where:
bonds (distance) C4'-P energy: -82.938
bonds (distance) P-C4' energy: -83.242
flat angles C4'-P-C4' energy: -63.646
flat angles P-C4'-P energy: -38.299
tors. eta vs tors. theta energy: 10.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1472.526539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.526539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.026539 (E_RNA)
where:
Base-Base interactions energy: -1040.139
where: short stacking energy: -439.602
Base-Backbone interact. energy: 1.589
local terms energy: -471.476268
where:
bonds (distance) C4'-P energy: -81.750
bonds (distance) P-C4' energy: -100.777
flat angles C4'-P-C4' energy: -105.822
flat angles P-C4'-P energy: -70.414
tors. eta vs tors. theta energy: -112.713
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1490.448591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.448591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.948591 (E_RNA)
where:
Base-Base interactions energy: -1040.433
where: short stacking energy: -442.600
Base-Backbone interact. energy: -2.178
local terms energy: -485.337637
where:
bonds (distance) C4'-P energy: -87.591
bonds (distance) P-C4' energy: -99.155
flat angles C4'-P-C4' energy: -100.308
flat angles P-C4'-P energy: -74.613
tors. eta vs tors. theta energy: -123.671
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1301.735915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.735915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.235915 (E_RNA)
where:
Base-Base interactions energy: -911.179
where: short stacking energy: -393.364
Base-Backbone interact. energy: 0.268
local terms energy: -428.324873
where:
bonds (distance) C4'-P energy: -75.024
bonds (distance) P-C4' energy: -95.109
flat angles C4'-P-C4' energy: -92.060
flat angles P-C4'-P energy: -64.797
tors. eta vs tors. theta energy: -101.335
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1207.764875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.764875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.264875 (E_RNA)
where:
Base-Base interactions energy: -799.976
where: short stacking energy: -375.592
Base-Backbone interact. energy: -1.652
local terms energy: -443.636117
where:
bonds (distance) C4'-P energy: -86.397
bonds (distance) P-C4' energy: -87.809
flat angles C4'-P-C4' energy: -97.807
flat angles P-C4'-P energy: -69.091
tors. eta vs tors. theta energy: -102.531
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1246.376879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.376879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.876879 (E_RNA)
where:
Base-Base interactions energy: -870.156
where: short stacking energy: -381.768
Base-Backbone interact. energy: -2.407
local terms energy: -411.312985
where:
bonds (distance) C4'-P energy: -78.570
bonds (distance) P-C4' energy: -74.196
flat angles C4'-P-C4' energy: -94.855
flat angles P-C4'-P energy: -59.280
tors. eta vs tors. theta energy: -104.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1079.769077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.769077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.269077 (E_RNA)
where:
Base-Base interactions energy: -709.726
where: short stacking energy: -317.143
Base-Backbone interact. energy: -0.053
local terms energy: -407.490658
where:
bonds (distance) C4'-P energy: -78.991
bonds (distance) P-C4' energy: -87.847
flat angles C4'-P-C4' energy: -96.010
flat angles P-C4'-P energy: -62.412
tors. eta vs tors. theta energy: -82.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -981.994916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.494916 (E_RNA)
where:
Base-Base interactions energy: -625.318
where: short stacking energy: -293.877
Base-Backbone interact. energy: 0.535
local terms energy: -394.712318
where:
bonds (distance) C4'-P energy: -89.562
bonds (distance) P-C4' energy: -93.337
flat angles C4'-P-C4' energy: -88.779
flat angles P-C4'-P energy: -52.813
tors. eta vs tors. theta energy: -70.221
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -723.074701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.074701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.574701 (E_RNA)
where:
Base-Base interactions energy: -465.513
where: short stacking energy: -240.760
Base-Backbone interact. energy: 1.057
local terms energy: -296.118173
where:
bonds (distance) C4'-P energy: -64.388
bonds (distance) P-C4' energy: -84.618
flat angles C4'-P-C4' energy: -71.644
flat angles P-C4'-P energy: -42.261
tors. eta vs tors. theta energy: -33.208
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -470.147348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.147348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.647348 (E_RNA)
where:
Base-Base interactions energy: -245.396
where: short stacking energy: -150.610
Base-Backbone interact. energy: -1.764
local terms energy: -260.487242
where:
bonds (distance) C4'-P energy: -85.495
bonds (distance) P-C4' energy: -88.773
flat angles C4'-P-C4' energy: -51.378
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -11.565
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -394.689973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.689973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.189973 (E_RNA)
where:
Base-Base interactions energy: -192.437
where: short stacking energy: -106.325
Base-Backbone interact. energy: -0.125
local terms energy: -239.627721
where:
bonds (distance) C4'-P energy: -87.054
bonds (distance) P-C4' energy: -69.755
flat angles C4'-P-C4' energy: -63.214
flat angles P-C4'-P energy: -31.473
tors. eta vs tors. theta energy: 11.869
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1462.803929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.303929 (E_RNA)
where:
Base-Base interactions energy: -1027.361
where: short stacking energy: -456.121
Base-Backbone interact. energy: 3.640
local terms energy: -476.583404
where:
bonds (distance) C4'-P energy: -95.095
bonds (distance) P-C4' energy: -92.459
flat angles C4'-P-C4' energy: -97.749
flat angles P-C4'-P energy: -75.183
tors. eta vs tors. theta energy: -116.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1498.677422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.177422 (E_RNA)
where:
Base-Base interactions energy: -1067.420
where: short stacking energy: -455.888
Base-Backbone interact. energy: -1.554
local terms energy: -467.204073
where:
bonds (distance) C4'-P energy: -95.892
bonds (distance) P-C4' energy: -89.273
flat angles C4'-P-C4' energy: -93.579
flat angles P-C4'-P energy: -70.317
tors. eta vs tors. theta energy: -118.143
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1323.065250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.565250 (E_RNA)
where:
Base-Base interactions energy: -909.165
where: short stacking energy: -399.484
Base-Backbone interact. energy: -0.920
local terms energy: -450.480657
where:
bonds (distance) C4'-P energy: -81.355
bonds (distance) P-C4' energy: -92.115
flat angles C4'-P-C4' energy: -90.757
flat angles P-C4'-P energy: -73.948
tors. eta vs tors. theta energy: -112.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1273.738174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.738174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.238174 (E_RNA)
where:
Base-Base interactions energy: -872.339
where: short stacking energy: -396.946
Base-Backbone interact. energy: 0.275
local terms energy: -439.173539
where:
bonds (distance) C4'-P energy: -91.684
bonds (distance) P-C4' energy: -82.271
flat angles C4'-P-C4' energy: -105.144
flat angles P-C4'-P energy: -63.952
tors. eta vs tors. theta energy: -96.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1123.953231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.953231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.453231 (E_RNA)
where:
Base-Base interactions energy: -740.340
where: short stacking energy: -364.036
Base-Backbone interact. energy: -1.226
local terms energy: -419.887178
where:
bonds (distance) C4'-P energy: -86.174
bonds (distance) P-C4' energy: -76.882
flat angles C4'-P-C4' energy: -103.416
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -103.107
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1024.554174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.554174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.054174 (E_RNA)
where:
Base-Base interactions energy: -658.454
where: short stacking energy: -304.845
Base-Backbone interact. energy: -2.381
local terms energy: -401.219869
where:
bonds (distance) C4'-P energy: -94.421
bonds (distance) P-C4' energy: -89.675
flat angles C4'-P-C4' energy: -87.599
flat angles P-C4'-P energy: -55.132
tors. eta vs tors. theta energy: -74.393
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1053.962607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.962607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.462607 (E_RNA)
where:
Base-Base interactions energy: -729.651
where: short stacking energy: -331.959
Base-Backbone interact. energy: -1.441
local terms energy: -360.370672
where:
bonds (distance) C4'-P energy: -67.325
bonds (distance) P-C4' energy: -76.322
flat angles C4'-P-C4' energy: -88.492
flat angles P-C4'-P energy: -57.589
tors. eta vs tors. theta energy: -70.642
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -728.880923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.880923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.380923 (E_RNA)
where:
Base-Base interactions energy: -434.026
where: short stacking energy: -221.072
Base-Backbone interact. energy: -2.089
local terms energy: -330.265522
where:
bonds (distance) C4'-P energy: -82.842
bonds (distance) P-C4' energy: -96.356
flat angles C4'-P-C4' energy: -70.342
flat angles P-C4'-P energy: -44.087
tors. eta vs tors. theta energy: -36.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -467.273731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.273731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.773731 (E_RNA)
where:
Base-Base interactions energy: -218.705
where: short stacking energy: -147.944
Base-Backbone interact. energy: -1.383
local terms energy: -284.685815
where:
bonds (distance) C4'-P energy: -85.083
bonds (distance) P-C4' energy: -82.273
flat angles C4'-P-C4' energy: -72.865
flat angles P-C4'-P energy: -38.411
tors. eta vs tors. theta energy: -6.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -371.672936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.172936 (E_RNA)
where:
Base-Base interactions energy: -162.329
where: short stacking energy: -122.741
Base-Backbone interact. energy: 3.449
local terms energy: -250.292444
where:
bonds (distance) C4'-P energy: -71.146
bonds (distance) P-C4' energy: -91.304
flat angles C4'-P-C4' energy: -60.668
flat angles P-C4'-P energy: -49.225
tors. eta vs tors. theta energy: 22.050
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1526.508947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.508947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.008947 (E_RNA)
where:
Base-Base interactions energy: -1081.319
where: short stacking energy: -464.917
Base-Backbone interact. energy: -0.997
local terms energy: -481.692524
where:
bonds (distance) C4'-P energy: -85.193
bonds (distance) P-C4' energy: -96.739
flat angles C4'-P-C4' energy: -100.373
flat angles P-C4'-P energy: -73.159
tors. eta vs tors. theta energy: -126.228
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1458.851228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.351228 (E_RNA)
where:
Base-Base interactions energy: -1021.550
where: short stacking energy: -419.349
Base-Backbone interact. energy: -4.253
local terms energy: -470.547771
where:
bonds (distance) C4'-P energy: -98.414
bonds (distance) P-C4' energy: -93.050
flat angles C4'-P-C4' energy: -104.035
flat angles P-C4'-P energy: -59.156
tors. eta vs tors. theta energy: -115.894
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1338.567276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.567276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.067276 (E_RNA)
where:
Base-Base interactions energy: -960.121
where: short stacking energy: -403.998
Base-Backbone interact. energy: 3.605
local terms energy: -419.551031
where:
bonds (distance) C4'-P energy: -66.207
bonds (distance) P-C4' energy: -87.933
flat angles C4'-P-C4' energy: -89.249
flat angles P-C4'-P energy: -69.786
tors. eta vs tors. theta energy: -106.375
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1289.345720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.845720 (E_RNA)
where:
Base-Base interactions energy: -885.565
where: short stacking energy: -383.484
Base-Backbone interact. energy: -1.094
local terms energy: -440.186150
where:
bonds (distance) C4'-P energy: -84.826
bonds (distance) P-C4' energy: -96.549
flat angles C4'-P-C4' energy: -90.510
flat angles P-C4'-P energy: -63.366
tors. eta vs tors. theta energy: -104.935
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1176.577989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.577989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.077989 (E_RNA)
where:
Base-Base interactions energy: -765.760
where: short stacking energy: -355.891
Base-Backbone interact. energy: -0.694
local terms energy: -447.624387
where:
bonds (distance) C4'-P energy: -90.682
bonds (distance) P-C4' energy: -91.842
flat angles C4'-P-C4' energy: -105.518
flat angles P-C4'-P energy: -55.161
tors. eta vs tors. theta energy: -104.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1038.719057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.219057 (E_RNA)
where:
Base-Base interactions energy: -701.095
where: short stacking energy: -308.193
Base-Backbone interact. energy: -1.787
local terms energy: -373.337755
where:
bonds (distance) C4'-P energy: -60.498
bonds (distance) P-C4' energy: -81.843
flat angles C4'-P-C4' energy: -92.221
flat angles P-C4'-P energy: -43.994
tors. eta vs tors. theta energy: -94.782
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -984.051717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.051717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.551717 (E_RNA)
where:
Base-Base interactions energy: -645.461
where: short stacking energy: -293.734
Base-Backbone interact. energy: -0.428
local terms energy: -375.662713
where:
bonds (distance) C4'-P energy: -81.759
bonds (distance) P-C4' energy: -73.554
flat angles C4'-P-C4' energy: -91.029
flat angles P-C4'-P energy: -64.455
tors. eta vs tors. theta energy: -64.865
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -750.060581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.060581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.560581 (E_RNA)
where:
Base-Base interactions energy: -501.428
where: short stacking energy: -239.745
Base-Backbone interact. energy: -0.758
local terms energy: -285.374279
where:
bonds (distance) C4'-P energy: -69.785
bonds (distance) P-C4' energy: -72.964
flat angles C4'-P-C4' energy: -65.556
flat angles P-C4'-P energy: -38.837
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -560.845827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.845827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.345827 (E_RNA)
where:
Base-Base interactions energy: -279.570
where: short stacking energy: -157.047
Base-Backbone interact. energy: 0.685
local terms energy: -319.461458
where:
bonds (distance) C4'-P energy: -81.590
bonds (distance) P-C4' energy: -94.171
flat angles C4'-P-C4' energy: -79.409
flat angles P-C4'-P energy: -51.996
tors. eta vs tors. theta energy: -12.296
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -341.410985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.410985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.910985 (E_RNA)
where:
Base-Base interactions energy: -110.865
where: short stacking energy: -93.655
Base-Backbone interact. energy: 1.386
local terms energy: -269.432194
where:
bonds (distance) C4'-P energy: -85.877
bonds (distance) P-C4' energy: -70.599
flat angles C4'-P-C4' energy: -71.073
flat angles P-C4'-P energy: -55.010
tors. eta vs tors. theta energy: 13.128
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1517.273631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.273631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.773631 (E_RNA)
where:
Base-Base interactions energy: -1064.447
where: short stacking energy: -454.031
Base-Backbone interact. energy: -1.426
local terms energy: -488.900901
where:
bonds (distance) C4'-P energy: -88.755
bonds (distance) P-C4' energy: -99.722
flat angles C4'-P-C4' energy: -104.318
flat angles P-C4'-P energy: -78.213
tors. eta vs tors. theta energy: -117.892
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1438.837950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.837950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.337950 (E_RNA)
where:
Base-Base interactions energy: -1018.754
where: short stacking energy: -429.634
Base-Backbone interact. energy: -3.717
local terms energy: -453.866216
where:
bonds (distance) C4'-P energy: -75.021
bonds (distance) P-C4' energy: -104.106
flat angles C4'-P-C4' energy: -94.111
flat angles P-C4'-P energy: -72.077
tors. eta vs tors. theta energy: -108.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1342.436691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.436691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.936691 (E_RNA)
where:
Base-Base interactions energy: -923.920
where: short stacking energy: -405.793
Base-Backbone interact. energy: -1.975
local terms energy: -454.041539
where:
bonds (distance) C4'-P energy: -88.333
bonds (distance) P-C4' energy: -92.316
flat angles C4'-P-C4' energy: -97.094
flat angles P-C4'-P energy: -60.582
tors. eta vs tors. theta energy: -115.717
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1305.147679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.147679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.647679 (E_RNA)
where:
Base-Base interactions energy: -928.429
where: short stacking energy: -397.312
Base-Backbone interact. energy: 0.740
local terms energy: -414.958992
where:
bonds (distance) C4'-P energy: -86.680
bonds (distance) P-C4' energy: -77.295
flat angles C4'-P-C4' energy: -99.497
flat angles P-C4'-P energy: -53.480
tors. eta vs tors. theta energy: -98.006
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1152.830831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.830831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.330831 (E_RNA)
where:
Base-Base interactions energy: -803.851
where: short stacking energy: -378.417
Base-Backbone interact. energy: -0.085
local terms energy: -386.394923
where:
bonds (distance) C4'-P energy: -78.291
bonds (distance) P-C4' energy: -68.359
flat angles C4'-P-C4' energy: -89.196
flat angles P-C4'-P energy: -52.780
tors. eta vs tors. theta energy: -97.770
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1070.064796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.064796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.564796 (E_RNA)
where:
Base-Base interactions energy: -722.424
where: short stacking energy: -318.398
Base-Backbone interact. energy: 7.647
local terms energy: -392.788309
where:
bonds (distance) C4'-P energy: -87.708
bonds (distance) P-C4' energy: -92.571
flat angles C4'-P-C4' energy: -87.690
flat angles P-C4'-P energy: -52.739
tors. eta vs tors. theta energy: -72.080
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -979.796748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.796748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.296748 (E_RNA)
where:
Base-Base interactions energy: -666.193
where: short stacking energy: -305.317
Base-Backbone interact. energy: 1.012
local terms energy: -352.115830
where:
bonds (distance) C4'-P energy: -73.188
bonds (distance) P-C4' energy: -70.756
flat angles C4'-P-C4' energy: -90.161
flat angles P-C4'-P energy: -50.282
tors. eta vs tors. theta energy: -67.728
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -784.385749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.385749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.885749 (E_RNA)
where:
Base-Base interactions energy: -517.164
where: short stacking energy: -251.218
Base-Backbone interact. energy: 1.496
local terms energy: -306.218285
where:
bonds (distance) C4'-P energy: -85.704
bonds (distance) P-C4' energy: -80.265
flat angles C4'-P-C4' energy: -51.892
flat angles P-C4'-P energy: -42.059
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -514.538405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.538405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.038405 (E_RNA)
where:
Base-Base interactions energy: -263.189
where: short stacking energy: -145.471
Base-Backbone interact. energy: -3.309
local terms energy: -285.540332
where:
bonds (distance) C4'-P energy: -66.876
bonds (distance) P-C4' energy: -88.795
flat angles C4'-P-C4' energy: -80.414
flat angles P-C4'-P energy: -46.870
tors. eta vs tors. theta energy: -2.586
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -352.374635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.374635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.874635 (E_RNA)
where:
Base-Base interactions energy: -160.943
where: short stacking energy: -148.321
Base-Backbone interact. energy: -1.583
local terms energy: -227.348360
where:
bonds (distance) C4'-P energy: -76.532
bonds (distance) P-C4' energy: -80.353
flat angles C4'-P-C4' energy: -71.368
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: 23.250
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1542.529978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.529978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.029978 (E_RNA)
where:
Base-Base interactions energy: -1088.393
where: short stacking energy: -476.412
Base-Backbone interact. energy: -2.457
local terms energy: -489.180356
where:
bonds (distance) C4'-P energy: -85.916
bonds (distance) P-C4' energy: -83.338
flat angles C4'-P-C4' energy: -113.143
flat angles P-C4'-P energy: -81.026
tors. eta vs tors. theta energy: -125.758
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1408.264658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.264658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.764658 (E_RNA)
where:
Base-Base interactions energy: -1004.623
where: short stacking energy: -414.741
Base-Backbone interact. energy: -1.864
local terms energy: -439.278207
where:
bonds (distance) C4'-P energy: -82.101
bonds (distance) P-C4' energy: -92.661
flat angles C4'-P-C4' energy: -94.110
flat angles P-C4'-P energy: -66.367
tors. eta vs tors. theta energy: -104.040
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1339.035755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.035755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.535755 (E_RNA)
where:
Base-Base interactions energy: -929.699
where: short stacking energy: -412.089
Base-Backbone interact. energy: -1.993
local terms energy: -444.843995
where:
bonds (distance) C4'-P energy: -89.199
bonds (distance) P-C4' energy: -86.426
flat angles C4'-P-C4' energy: -99.858
flat angles P-C4'-P energy: -57.018
tors. eta vs tors. theta energy: -112.343
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1267.710936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.710936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.210936 (E_RNA)
where:
Base-Base interactions energy: -893.773
where: short stacking energy: -403.904
Base-Backbone interact. energy: -1.724
local terms energy: -409.713816
where:
bonds (distance) C4'-P energy: -73.505
bonds (distance) P-C4' energy: -87.967
flat angles C4'-P-C4' energy: -88.769
flat angles P-C4'-P energy: -63.138
tors. eta vs tors. theta energy: -96.335
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1141.689646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.189646 (E_RNA)
where:
Base-Base interactions energy: -776.151
where: short stacking energy: -368.951
Base-Backbone interact. energy: -4.265
local terms energy: -398.773703
where:
bonds (distance) C4'-P energy: -86.642
bonds (distance) P-C4' energy: -82.169
flat angles C4'-P-C4' energy: -93.337
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -96.447
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1131.011682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.011682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.511682 (E_RNA)
where:
Base-Base interactions energy: -783.320
where: short stacking energy: -325.454
Base-Backbone interact. energy: -4.357
local terms energy: -380.834060
where:
bonds (distance) C4'-P energy: -79.564
bonds (distance) P-C4' energy: -79.923
flat angles C4'-P-C4' energy: -80.428
flat angles P-C4'-P energy: -60.939
tors. eta vs tors. theta energy: -79.979
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1015.924361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.424361 (E_RNA)
where:
Base-Base interactions energy: -688.306
where: short stacking energy: -309.664
Base-Backbone interact. energy: -1.209
local terms energy: -363.909230
where:
bonds (distance) C4'-P energy: -69.419
bonds (distance) P-C4' energy: -81.771
flat angles C4'-P-C4' energy: -80.354
flat angles P-C4'-P energy: -55.549
tors. eta vs tors. theta energy: -76.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -732.238874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.238874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.738874 (E_RNA)
where:
Base-Base interactions energy: -455.028
where: short stacking energy: -239.443
Base-Backbone interact. energy: 4.199
local terms energy: -318.910119
where:
bonds (distance) C4'-P energy: -62.733
bonds (distance) P-C4' energy: -93.429
flat angles C4'-P-C4' energy: -69.190
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -498.970887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.470887 (E_RNA)
where:
Base-Base interactions energy: -285.127
where: short stacking energy: -145.191
Base-Backbone interact. energy: 1.603
local terms energy: -252.946224
where:
bonds (distance) C4'-P energy: -66.858
bonds (distance) P-C4' energy: -84.654
flat angles C4'-P-C4' energy: -58.784
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -2.659
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -333.423499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.423499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.923499 (E_RNA)
where:
Base-Base interactions energy: -132.530
where: short stacking energy: -111.475
Base-Backbone interact. energy: -1.540
local terms energy: -236.853748
where:
bonds (distance) C4'-P energy: -58.972
bonds (distance) P-C4' energy: -82.852
flat angles C4'-P-C4' energy: -69.547
flat angles P-C4'-P energy: -41.897
tors. eta vs tors. theta energy: 16.414
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1544.793193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.793193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.293193 (E_RNA)
where:
Base-Base interactions energy: -1088.818
where: short stacking energy: -470.806
Base-Backbone interact. energy: -1.695
local terms energy: -491.780252
where:
bonds (distance) C4'-P energy: -92.413
bonds (distance) P-C4' energy: -91.905
flat angles C4'-P-C4' energy: -114.130
flat angles P-C4'-P energy: -64.721
tors. eta vs tors. theta energy: -128.611
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1403.265667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.765667 (E_RNA)
where:
Base-Base interactions energy: -987.555
where: short stacking energy: -395.274
Base-Backbone interact. energy: -1.480
local terms energy: -451.730546
where:
bonds (distance) C4'-P energy: -84.498
bonds (distance) P-C4' energy: -99.794
flat angles C4'-P-C4' energy: -107.054
flat angles P-C4'-P energy: -61.348
tors. eta vs tors. theta energy: -99.037
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1272.596102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.596102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.096102 (E_RNA)
where:
Base-Base interactions energy: -882.871
where: short stacking energy: -373.737
Base-Backbone interact. energy: -1.274
local terms energy: -425.950920
where:
bonds (distance) C4'-P energy: -78.070
bonds (distance) P-C4' energy: -89.404
flat angles C4'-P-C4' energy: -103.844
flat angles P-C4'-P energy: -59.893
tors. eta vs tors. theta energy: -94.740
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1259.669299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.169299 (E_RNA)
where:
Base-Base interactions energy: -883.814
where: short stacking energy: -368.858
Base-Backbone interact. energy: -2.446
local terms energy: -410.909076
where:
bonds (distance) C4'-P energy: -78.307
bonds (distance) P-C4' energy: -91.244
flat angles C4'-P-C4' energy: -97.297
flat angles P-C4'-P energy: -49.276
tors. eta vs tors. theta energy: -94.785
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1184.977971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.977971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.477971 (E_RNA)
where:
Base-Base interactions energy: -802.326
where: short stacking energy: -368.642
Base-Backbone interact. energy: -0.338
local terms energy: -419.813802
where:
bonds (distance) C4'-P energy: -88.071
bonds (distance) P-C4' energy: -82.759
flat angles C4'-P-C4' energy: -96.926
flat angles P-C4'-P energy: -56.189
tors. eta vs tors. theta energy: -95.868
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1178.421634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.421634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.921634 (E_RNA)
where:
Base-Base interactions energy: -831.497
where: short stacking energy: -354.477
Base-Backbone interact. energy: -2.820
local terms energy: -381.604455
where:
bonds (distance) C4'-P energy: -83.659
bonds (distance) P-C4' energy: -83.022
flat angles C4'-P-C4' energy: -75.418
flat angles P-C4'-P energy: -59.103
tors. eta vs tors. theta energy: -80.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -893.445887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.445887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.945887 (E_RNA)
where:
Base-Base interactions energy: -592.532
where: short stacking energy: -262.032
Base-Backbone interact. energy: 4.622
local terms energy: -343.036005
where:
bonds (distance) C4'-P energy: -63.220
bonds (distance) P-C4' energy: -70.071
flat angles C4'-P-C4' energy: -82.841
flat angles P-C4'-P energy: -61.835
tors. eta vs tors. theta energy: -65.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -674.850818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.850818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.350818 (E_RNA)
where:
Base-Base interactions energy: -419.505
where: short stacking energy: -228.904
Base-Backbone interact. energy: -1.167
local terms energy: -291.678875
where:
bonds (distance) C4'-P energy: -77.942
bonds (distance) P-C4' energy: -70.664
flat angles C4'-P-C4' energy: -55.474
flat angles P-C4'-P energy: -52.888
tors. eta vs tors. theta energy: -34.711
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -545.708833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.708833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.208833 (E_RNA)
where:
Base-Base interactions energy: -330.109
where: short stacking energy: -159.990
Base-Backbone interact. energy: 1.337
local terms energy: -254.436408
where:
bonds (distance) C4'-P energy: -66.993
bonds (distance) P-C4' energy: -77.262
flat angles C4'-P-C4' energy: -66.485
flat angles P-C4'-P energy: -29.230
tors. eta vs tors. theta energy: -14.466
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -350.399690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.399690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.899690 (E_RNA)
where:
Base-Base interactions energy: -145.494
where: short stacking energy: -129.865
Base-Backbone interact. energy: 0.383
local terms energy: -242.789006
where:
bonds (distance) C4'-P energy: -78.676
bonds (distance) P-C4' energy: -72.126
flat angles C4'-P-C4' energy: -59.173
flat angles P-C4'-P energy: -36.971
tors. eta vs tors. theta energy: 4.157
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1539.384561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.884561 (E_RNA)
where:
Base-Base interactions energy: -1055.989
where: short stacking energy: -467.301
Base-Backbone interact. energy: -0.044
local terms energy: -520.850840
where:
bonds (distance) C4'-P energy: -96.749
bonds (distance) P-C4' energy: -100.968
flat angles C4'-P-C4' energy: -106.252
flat angles P-C4'-P energy: -80.056
tors. eta vs tors. theta energy: -136.826
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1427.574134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.574134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.074134 (E_RNA)
where:
Base-Base interactions energy: -1001.805
where: short stacking energy: -416.045
Base-Backbone interact. energy: -0.906
local terms energy: -462.363897
where:
bonds (distance) C4'-P energy: -94.582
bonds (distance) P-C4' energy: -101.197
flat angles C4'-P-C4' energy: -93.735
flat angles P-C4'-P energy: -62.689
tors. eta vs tors. theta energy: -110.160
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1252.037608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.537608 (E_RNA)
where:
Base-Base interactions energy: -846.907
where: short stacking energy: -366.539
Base-Backbone interact. energy: -0.974
local terms energy: -441.656239
where:
bonds (distance) C4'-P energy: -94.049
bonds (distance) P-C4' energy: -90.282
flat angles C4'-P-C4' energy: -104.146
flat angles P-C4'-P energy: -59.534
tors. eta vs tors. theta energy: -93.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1285.844424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.844424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.344424 (E_RNA)
where:
Base-Base interactions energy: -896.450
where: short stacking energy: -385.442
Base-Backbone interact. energy: -1.192
local terms energy: -425.701850
where:
bonds (distance) C4'-P energy: -71.303
bonds (distance) P-C4' energy: -89.395
flat angles C4'-P-C4' energy: -93.783
flat angles P-C4'-P energy: -63.126
tors. eta vs tors. theta energy: -108.094
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1174.923787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.423787 (E_RNA)
where:
Base-Base interactions energy: -808.132
where: short stacking energy: -349.286
Base-Backbone interact. energy: -2.939
local terms energy: -401.352759
where:
bonds (distance) C4'-P energy: -77.415
bonds (distance) P-C4' energy: -90.903
flat angles C4'-P-C4' energy: -87.044
flat angles P-C4'-P energy: -55.812
tors. eta vs tors. theta energy: -90.179
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1099.058543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.058543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.558543 (E_RNA)
where:
Base-Base interactions energy: -737.717
where: short stacking energy: -327.414
Base-Backbone interact. energy: -1.263
local terms energy: -397.578834
where:
bonds (distance) C4'-P energy: -71.430
bonds (distance) P-C4' energy: -84.341
flat angles C4'-P-C4' energy: -97.046
flat angles P-C4'-P energy: -51.174
tors. eta vs tors. theta energy: -93.587
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -935.834617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.834617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.334617 (E_RNA)
where:
Base-Base interactions energy: -600.233
where: short stacking energy: -301.359
Base-Backbone interact. energy: -0.636
local terms energy: -372.466463
where:
bonds (distance) C4'-P energy: -89.291
bonds (distance) P-C4' energy: -80.251
flat angles C4'-P-C4' energy: -81.757
flat angles P-C4'-P energy: -39.731
tors. eta vs tors. theta energy: -81.436
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -711.168245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.668245 (E_RNA)
where:
Base-Base interactions energy: -425.855
where: short stacking energy: -207.003
Base-Backbone interact. energy: 0.847
local terms energy: -323.660178
where:
bonds (distance) C4'-P energy: -78.487
bonds (distance) P-C4' energy: -91.052
flat angles C4'-P-C4' energy: -81.154
flat angles P-C4'-P energy: -39.958
tors. eta vs tors. theta energy: -33.010
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -526.703866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.703866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.203866 (E_RNA)
where:
Base-Base interactions energy: -277.589
where: short stacking energy: -174.300
Base-Backbone interact. energy: -0.922
local terms energy: -285.693022
where:
bonds (distance) C4'-P energy: -77.741
bonds (distance) P-C4' energy: -74.244
flat angles C4'-P-C4' energy: -73.322
flat angles P-C4'-P energy: -51.926
tors. eta vs tors. theta energy: -8.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -378.694410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.694410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.194410 (E_RNA)
where:
Base-Base interactions energy: -169.612
where: short stacking energy: -131.570
Base-Backbone interact. energy: -0.813
local terms energy: -245.769971
where:
bonds (distance) C4'-P energy: -81.435
bonds (distance) P-C4' energy: -68.772
flat angles C4'-P-C4' energy: -71.220
flat angles P-C4'-P energy: -34.099
tors. eta vs tors. theta energy: 9.756
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1544.675324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.675324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.175324 (E_RNA)
where:
Base-Base interactions energy: -1076.964
where: short stacking energy: -465.867
Base-Backbone interact. energy: -4.019
local terms energy: -501.191961
where:
bonds (distance) C4'-P energy: -90.807
bonds (distance) P-C4' energy: -87.726
flat angles C4'-P-C4' energy: -106.146
flat angles P-C4'-P energy: -76.730
tors. eta vs tors. theta energy: -139.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1459.456245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.456245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.956245 (E_RNA)
where:
Base-Base interactions energy: -1028.184
where: short stacking energy: -423.689
Base-Backbone interact. energy: -2.302
local terms energy: -466.470030
where:
bonds (distance) C4'-P energy: -92.349
bonds (distance) P-C4' energy: -97.397
flat angles C4'-P-C4' energy: -98.583
flat angles P-C4'-P energy: -64.781
tors. eta vs tors. theta energy: -113.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1269.098249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.598249 (E_RNA)
where:
Base-Base interactions energy: -871.305
where: short stacking energy: -401.659
Base-Backbone interact. energy: 0.227
local terms energy: -435.520238
where:
bonds (distance) C4'-P energy: -90.115
bonds (distance) P-C4' energy: -86.373
flat angles C4'-P-C4' energy: -97.099
flat angles P-C4'-P energy: -53.539
tors. eta vs tors. theta energy: -108.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1267.128194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.128194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.628194 (E_RNA)
where:
Base-Base interactions energy: -873.067
where: short stacking energy: -395.661
Base-Backbone interact. energy: -3.132
local terms energy: -428.429804
where:
bonds (distance) C4'-P energy: -86.765
bonds (distance) P-C4' energy: -85.947
flat angles C4'-P-C4' energy: -100.019
flat angles P-C4'-P energy: -59.861
tors. eta vs tors. theta energy: -95.838
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1197.873291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.373291 (E_RNA)
where:
Base-Base interactions energy: -810.721
where: short stacking energy: -356.518
Base-Backbone interact. energy: -0.626
local terms energy: -424.025865
where:
bonds (distance) C4'-P energy: -83.531
bonds (distance) P-C4' energy: -82.173
flat angles C4'-P-C4' energy: -98.502
flat angles P-C4'-P energy: -68.850
tors. eta vs tors. theta energy: -90.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -995.606027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.606027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.106027 (E_RNA)
where:
Base-Base interactions energy: -667.869
where: short stacking energy: -291.791
Base-Backbone interact. energy: -2.826
local terms energy: -362.410056
where:
bonds (distance) C4'-P energy: -79.960
bonds (distance) P-C4' energy: -85.389
flat angles C4'-P-C4' energy: -78.018
flat angles P-C4'-P energy: -50.939
tors. eta vs tors. theta energy: -68.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -925.695723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.695723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.195723 (E_RNA)
where:
Base-Base interactions energy: -596.815
where: short stacking energy: -297.032
Base-Backbone interact. energy: -1.410
local terms energy: -364.970571
where:
bonds (distance) C4'-P energy: -82.465
bonds (distance) P-C4' energy: -73.065
flat angles C4'-P-C4' energy: -91.429
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -71.574
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -724.286939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.286939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.786939 (E_RNA)
where:
Base-Base interactions energy: -436.933
where: short stacking energy: -202.540
Base-Backbone interact. energy: -2.634
local terms energy: -322.220146
where:
bonds (distance) C4'-P energy: -83.904
bonds (distance) P-C4' energy: -86.475
flat angles C4'-P-C4' energy: -71.586
flat angles P-C4'-P energy: -52.538
tors. eta vs tors. theta energy: -27.716
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -493.929808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.929808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.429808 (E_RNA)
where:
Base-Base interactions energy: -265.026
where: short stacking energy: -142.523
Base-Backbone interact. energy: 1.085
local terms energy: -267.489503
where:
bonds (distance) C4'-P energy: -71.108
bonds (distance) P-C4' energy: -77.230
flat angles C4'-P-C4' energy: -64.852
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -1.594
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -368.441307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.441307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.941307 (E_RNA)
where:
Base-Base interactions energy: -158.262
where: short stacking energy: -120.730
Base-Backbone interact. energy: -0.893
local terms energy: -246.786170
where:
bonds (distance) C4'-P energy: -75.288
bonds (distance) P-C4' energy: -88.224
flat angles C4'-P-C4' energy: -61.510
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: 6.093
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1551.604531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.604531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.104531 (E_RNA)
where:
Base-Base interactions energy: -1068.562
where: short stacking energy: -479.963
Base-Backbone interact. energy: -1.071
local terms energy: -519.471895
where:
bonds (distance) C4'-P energy: -102.679
bonds (distance) P-C4' energy: -95.476
flat angles C4'-P-C4' energy: -108.850
flat angles P-C4'-P energy: -74.958
tors. eta vs tors. theta energy: -137.508
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1428.575520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.575520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.075520 (E_RNA)
where:
Base-Base interactions energy: -994.122
where: short stacking energy: -419.048
Base-Backbone interact. energy: 0.074
local terms energy: -472.027254
where:
bonds (distance) C4'-P energy: -83.996
bonds (distance) P-C4' energy: -98.749
flat angles C4'-P-C4' energy: -111.370
flat angles P-C4'-P energy: -65.930
tors. eta vs tors. theta energy: -111.983
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1321.880550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.880550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.380550 (E_RNA)
where:
Base-Base interactions energy: -917.908
where: short stacking energy: -416.972
Base-Backbone interact. energy: -2.306
local terms energy: -439.166739
where:
bonds (distance) C4'-P energy: -77.006
bonds (distance) P-C4' energy: -85.995
flat angles C4'-P-C4' energy: -96.330
flat angles P-C4'-P energy: -63.535
tors. eta vs tors. theta energy: -116.300
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1248.338223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.338223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.838223 (E_RNA)
where:
Base-Base interactions energy: -895.718
where: short stacking energy: -374.082
Base-Backbone interact. energy: -0.873
local terms energy: -389.246613
where:
bonds (distance) C4'-P energy: -77.867
bonds (distance) P-C4' energy: -87.743
flat angles C4'-P-C4' energy: -83.205
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -93.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1206.904693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.904693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.404693 (E_RNA)
where:
Base-Base interactions energy: -809.546
where: short stacking energy: -328.989
Base-Backbone interact. energy: 2.779
local terms energy: -437.637992
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -85.225
flat angles C4'-P-C4' energy: -96.631
flat angles P-C4'-P energy: -80.084
tors. eta vs tors. theta energy: -88.257
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1073.366623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.366623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.866623 (E_RNA)
where:
Base-Base interactions energy: -711.186
where: short stacking energy: -321.518
Base-Backbone interact. energy: -1.858
local terms energy: -397.822602
where:
bonds (distance) C4'-P energy: -83.378
bonds (distance) P-C4' energy: -70.076
flat angles C4'-P-C4' energy: -102.267
flat angles P-C4'-P energy: -48.708
tors. eta vs tors. theta energy: -93.394
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -922.497844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.497844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.997844 (E_RNA)
where:
Base-Base interactions energy: -609.686
where: short stacking energy: -292.254
Base-Backbone interact. energy: -0.863
local terms energy: -349.449361
where:
bonds (distance) C4'-P energy: -67.943
bonds (distance) P-C4' energy: -83.891
flat angles C4'-P-C4' energy: -72.770
flat angles P-C4'-P energy: -52.929
tors. eta vs tors. theta energy: -71.917
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -706.738363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.238363 (E_RNA)
where:
Base-Base interactions energy: -419.958
where: short stacking energy: -210.347
Base-Backbone interact. energy: -2.553
local terms energy: -321.726866
where:
bonds (distance) C4'-P energy: -64.954
bonds (distance) P-C4' energy: -94.154
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -53.334
tors. eta vs tors. theta energy: -38.236
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -481.176195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.176195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.676195 (E_RNA)
where:
Base-Base interactions energy: -265.559
where: short stacking energy: -155.763
Base-Backbone interact. energy: 5.217
local terms energy: -258.334084
where:
bonds (distance) C4'-P energy: -62.994
bonds (distance) P-C4' energy: -70.368
flat angles C4'-P-C4' energy: -66.833
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -6.594
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -392.655631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.655631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.155631 (E_RNA)
where:
Base-Base interactions energy: -193.600
where: short stacking energy: -147.123
Base-Backbone interact. energy: 11.287
local terms energy: -247.841983
where:
bonds (distance) C4'-P energy: -76.825
bonds (distance) P-C4' energy: -71.177
flat angles C4'-P-C4' energy: -76.763
flat angles P-C4'-P energy: -39.877
tors. eta vs tors. theta energy: 16.800
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1573.417685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.417685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.917685 (E_RNA)
where:
Base-Base interactions energy: -1093.259
where: short stacking energy: -494.556
Base-Backbone interact. energy: -2.106
local terms energy: -515.552689
where:
bonds (distance) C4'-P energy: -95.199
bonds (distance) P-C4' energy: -97.688
flat angles C4'-P-C4' energy: -103.571
flat angles P-C4'-P energy: -70.274
tors. eta vs tors. theta energy: -148.820
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1441.586884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.586884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.086884 (E_RNA)
where:
Base-Base interactions energy: -1029.816
where: short stacking energy: -433.056
Base-Backbone interact. energy: -2.026
local terms energy: -447.244908
where:
bonds (distance) C4'-P energy: -79.205
bonds (distance) P-C4' energy: -90.194
flat angles C4'-P-C4' energy: -99.461
flat angles P-C4'-P energy: -71.502
tors. eta vs tors. theta energy: -106.883
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1334.327269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.327269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.827269 (E_RNA)
where:
Base-Base interactions energy: -915.950
where: short stacking energy: -401.856
Base-Backbone interact. energy: -3.290
local terms energy: -452.587309
where:
bonds (distance) C4'-P energy: -83.531
bonds (distance) P-C4' energy: -96.275
flat angles C4'-P-C4' energy: -97.590
flat angles P-C4'-P energy: -63.459
tors. eta vs tors. theta energy: -111.733
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1280.280118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.280118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.780118 (E_RNA)
where:
Base-Base interactions energy: -888.156
where: short stacking energy: -389.036
Base-Backbone interact. energy: -4.018
local terms energy: -425.606146
where:
bonds (distance) C4'-P energy: -86.387
bonds (distance) P-C4' energy: -88.763
flat angles C4'-P-C4' energy: -93.402
flat angles P-C4'-P energy: -53.290
tors. eta vs tors. theta energy: -103.764
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1229.641534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.141534 (E_RNA)
where:
Base-Base interactions energy: -837.461
where: short stacking energy: -374.774
Base-Backbone interact. energy: -1.407
local terms energy: -428.273381
where:
bonds (distance) C4'-P energy: -90.390
bonds (distance) P-C4' energy: -93.686
flat angles C4'-P-C4' energy: -94.053
flat angles P-C4'-P energy: -53.858
tors. eta vs tors. theta energy: -96.287
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1048.911267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.911267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.411267 (E_RNA)
where:
Base-Base interactions energy: -699.340
where: short stacking energy: -320.038
Base-Backbone interact. energy: -2.648
local terms energy: -384.423062
where:
bonds (distance) C4'-P energy: -71.067
bonds (distance) P-C4' energy: -75.180
flat angles C4'-P-C4' energy: -95.468
flat angles P-C4'-P energy: -51.931
tors. eta vs tors. theta energy: -90.777
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -973.488629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.488629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.988629 (E_RNA)
where:
Base-Base interactions energy: -638.781
where: short stacking energy: -318.154
Base-Backbone interact. energy: 4.168
local terms energy: -376.375775
where:
bonds (distance) C4'-P energy: -71.642
bonds (distance) P-C4' energy: -79.474
flat angles C4'-P-C4' energy: -78.901
flat angles P-C4'-P energy: -63.316
tors. eta vs tors. theta energy: -83.043
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -743.766307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.766307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.266307 (E_RNA)
where:
Base-Base interactions energy: -438.981
where: short stacking energy: -211.465
Base-Backbone interact. energy: -0.646
local terms energy: -341.638606
where:
bonds (distance) C4'-P energy: -69.176
bonds (distance) P-C4' energy: -80.080
flat angles C4'-P-C4' energy: -90.925
flat angles P-C4'-P energy: -46.278
tors. eta vs tors. theta energy: -55.179
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -470.787806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.287806 (E_RNA)
where:
Base-Base interactions energy: -235.893
where: short stacking energy: -144.747
Base-Backbone interact. energy: 1.744
local terms energy: -274.138455
where:
bonds (distance) C4'-P energy: -84.386
bonds (distance) P-C4' energy: -78.612
flat angles C4'-P-C4' energy: -57.259
flat angles P-C4'-P energy: -50.708
tors. eta vs tors. theta energy: -3.175
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -357.615864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.615864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.115864 (E_RNA)
where:
Base-Base interactions energy: -146.137
where: short stacking energy: -112.480
Base-Backbone interact. energy: 0.997
local terms energy: -249.975896
where:
bonds (distance) C4'-P energy: -71.368
bonds (distance) P-C4' energy: -72.102
flat angles C4'-P-C4' energy: -80.500
flat angles P-C4'-P energy: -38.314
tors. eta vs tors. theta energy: 12.307
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1552.118877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.118877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.618877 (E_RNA)
where:
Base-Base interactions energy: -1094.400
where: short stacking energy: -467.481
Base-Backbone interact. energy: 0.535
local terms energy: -495.753542
where:
bonds (distance) C4'-P energy: -103.369
bonds (distance) P-C4' energy: -93.797
flat angles C4'-P-C4' energy: -98.706
flat angles P-C4'-P energy: -70.407
tors. eta vs tors. theta energy: -129.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1420.487673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.987673 (E_RNA)
where:
Base-Base interactions energy: -1014.482
where: short stacking energy: -433.624
Base-Backbone interact. energy: -2.329
local terms energy: -441.177446
where:
bonds (distance) C4'-P energy: -86.243
bonds (distance) P-C4' energy: -82.597
flat angles C4'-P-C4' energy: -101.431
flat angles P-C4'-P energy: -66.930
tors. eta vs tors. theta energy: -103.977
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1344.879795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.879795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.379795 (E_RNA)
where:
Base-Base interactions energy: -909.733
where: short stacking energy: -397.761
Base-Backbone interact. energy: -2.189
local terms energy: -470.457900
where:
bonds (distance) C4'-P energy: -85.731
bonds (distance) P-C4' energy: -95.301
flat angles C4'-P-C4' energy: -108.501
flat angles P-C4'-P energy: -70.567
tors. eta vs tors. theta energy: -110.358
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1332.595134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.595134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.095134 (E_RNA)
where:
Base-Base interactions energy: -924.876
where: short stacking energy: -405.842
Base-Backbone interact. energy: -3.605
local terms energy: -441.614700
where:
bonds (distance) C4'-P energy: -90.886
bonds (distance) P-C4' energy: -71.084
flat angles C4'-P-C4' energy: -106.415
flat angles P-C4'-P energy: -67.180
tors. eta vs tors. theta energy: -106.050
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1192.680961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.180961 (E_RNA)
where:
Base-Base interactions energy: -836.405
where: short stacking energy: -361.409
Base-Backbone interact. energy: -2.201
local terms energy: -391.574559
where:
bonds (distance) C4'-P energy: -71.437
bonds (distance) P-C4' energy: -78.977
flat angles C4'-P-C4' energy: -85.476
flat angles P-C4'-P energy: -60.237
tors. eta vs tors. theta energy: -95.448
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -994.790116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.790116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.290116 (E_RNA)
where:
Base-Base interactions energy: -658.383
where: short stacking energy: -282.450
Base-Backbone interact. energy: -1.352
local terms energy: -372.555047
where:
bonds (distance) C4'-P energy: -91.282
bonds (distance) P-C4' energy: -86.745
flat angles C4'-P-C4' energy: -85.316
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -62.691
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -941.469103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.469103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.969103 (E_RNA)
where:
Base-Base interactions energy: -596.942
where: short stacking energy: -283.035
Base-Backbone interact. energy: -2.377
local terms energy: -379.649916
where:
bonds (distance) C4'-P energy: -87.185
bonds (distance) P-C4' energy: -83.475
flat angles C4'-P-C4' energy: -79.432
flat angles P-C4'-P energy: -55.190
tors. eta vs tors. theta energy: -74.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -690.553554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.553554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.053554 (E_RNA)
where:
Base-Base interactions energy: -414.341
where: short stacking energy: -221.484
Base-Backbone interact. energy: 0.584
local terms energy: -314.296057
where:
bonds (distance) C4'-P energy: -90.790
bonds (distance) P-C4' energy: -68.324
flat angles C4'-P-C4' energy: -78.307
flat angles P-C4'-P energy: -47.725
tors. eta vs tors. theta energy: -29.149
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -432.556553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.556553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.056553 (E_RNA)
where:
Base-Base interactions energy: -195.106
where: short stacking energy: -127.575
Base-Backbone interact. energy: 2.392
local terms energy: -277.342332
where:
bonds (distance) C4'-P energy: -83.846
bonds (distance) P-C4' energy: -68.804
flat angles C4'-P-C4' energy: -75.926
flat angles P-C4'-P energy: -50.627
tors. eta vs tors. theta energy: 1.861
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -363.894920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.894920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.394920 (E_RNA)
where:
Base-Base interactions energy: -160.748
where: short stacking energy: -151.342
Base-Backbone interact. energy: -3.029
local terms energy: -237.617931
where:
bonds (distance) C4'-P energy: -66.410
bonds (distance) P-C4' energy: -71.267
flat angles C4'-P-C4' energy: -45.760
flat angles P-C4'-P energy: -48.995
tors. eta vs tors. theta energy: -5.187
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1582.144738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.144738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.644738 (E_RNA)
where:
Base-Base interactions energy: -1102.969
where: short stacking energy: -461.113
Base-Backbone interact. energy: 2.370
local terms energy: -519.045486
where:
bonds (distance) C4'-P energy: -94.782
bonds (distance) P-C4' energy: -97.218
flat angles C4'-P-C4' energy: -104.553
flat angles P-C4'-P energy: -82.778
tors. eta vs tors. theta energy: -139.715
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1454.093490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.093490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.593490 (E_RNA)
where:
Base-Base interactions energy: -1020.058
where: short stacking energy: -421.467
Base-Backbone interact. energy: -2.079
local terms energy: -469.455963
where:
bonds (distance) C4'-P energy: -100.517
bonds (distance) P-C4' energy: -93.092
flat angles C4'-P-C4' energy: -102.418
flat angles P-C4'-P energy: -57.689
tors. eta vs tors. theta energy: -115.740
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1345.441045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.441045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.941045 (E_RNA)
where:
Base-Base interactions energy: -940.511
where: short stacking energy: -411.701
Base-Backbone interact. energy: -0.990
local terms energy: -441.440524
where:
bonds (distance) C4'-P energy: -83.461
bonds (distance) P-C4' energy: -95.304
flat angles C4'-P-C4' energy: -91.068
flat angles P-C4'-P energy: -64.693
tors. eta vs tors. theta energy: -106.915
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1268.913148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.913148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.413148 (E_RNA)
where:
Base-Base interactions energy: -891.020
where: short stacking energy: -367.921
Base-Backbone interact. energy: -0.264
local terms energy: -415.129059
where:
bonds (distance) C4'-P energy: -80.096
bonds (distance) P-C4' energy: -87.743
flat angles C4'-P-C4' energy: -92.564
flat angles P-C4'-P energy: -64.746
tors. eta vs tors. theta energy: -89.980
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1230.304838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.304838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.804838 (E_RNA)
where:
Base-Base interactions energy: -835.711
where: short stacking energy: -378.084
Base-Backbone interact. energy: -1.130
local terms energy: -430.964165
where:
bonds (distance) C4'-P energy: -89.559
bonds (distance) P-C4' energy: -84.331
flat angles C4'-P-C4' energy: -90.642
flat angles P-C4'-P energy: -52.584
tors. eta vs tors. theta energy: -113.848
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -987.015514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.515514 (E_RNA)
where:
Base-Base interactions energy: -655.352
where: short stacking energy: -307.861
Base-Backbone interact. energy: -1.060
local terms energy: -368.103618
where:
bonds (distance) C4'-P energy: -85.072
bonds (distance) P-C4' energy: -83.387
flat angles C4'-P-C4' energy: -79.843
flat angles P-C4'-P energy: -51.168
tors. eta vs tors. theta energy: -68.634
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -1016.119638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.119638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.619638 (E_RNA)
where:
Base-Base interactions energy: -680.229
where: short stacking energy: -332.929
Base-Backbone interact. energy: -0.984
local terms energy: -372.407431
where:
bonds (distance) C4'-P energy: -65.660
bonds (distance) P-C4' energy: -83.726
flat angles C4'-P-C4' energy: -75.821
flat angles P-C4'-P energy: -57.155
tors. eta vs tors. theta energy: -90.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -652.921398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.921398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.421398 (E_RNA)
where:
Base-Base interactions energy: -381.821
where: short stacking energy: -199.975
Base-Backbone interact. energy: -1.922
local terms energy: -306.679174
where:
bonds (distance) C4'-P energy: -63.763
bonds (distance) P-C4' energy: -77.432
flat angles C4'-P-C4' energy: -85.906
flat angles P-C4'-P energy: -51.983
tors. eta vs tors. theta energy: -27.594
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -387.775422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.775422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.275422 (E_RNA)
where:
Base-Base interactions energy: -132.208
where: short stacking energy: -116.602
Base-Backbone interact. energy: 2.080
local terms energy: -295.147320
where:
bonds (distance) C4'-P energy: -75.159
bonds (distance) P-C4' energy: -97.187
flat angles C4'-P-C4' energy: -80.260
flat angles P-C4'-P energy: -47.278
tors. eta vs tors. theta energy: 4.736
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -333.695274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.195274 (E_RNA)
where:
Base-Base interactions energy: -156.337
where: short stacking energy: -96.562
Base-Backbone interact. energy: 1.599
local terms energy: -216.457010
where:
bonds (distance) C4'-P energy: -81.177
bonds (distance) P-C4' energy: -64.278
flat angles C4'-P-C4' energy: -45.471
flat angles P-C4'-P energy: -45.248
tors. eta vs tors. theta energy: 19.718
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1580.679015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.679015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.179015 (E_RNA)
where:
Base-Base interactions energy: -1112.238
where: short stacking energy: -474.401
Base-Backbone interact. energy: -0.048
local terms energy: -505.893260
where:
bonds (distance) C4'-P energy: -96.749
bonds (distance) P-C4' energy: -93.578
flat angles C4'-P-C4' energy: -107.423
flat angles P-C4'-P energy: -74.521
tors. eta vs tors. theta energy: -133.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1448.866532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.866532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.366532 (E_RNA)
where:
Base-Base interactions energy: -1020.361
where: short stacking energy: -443.759
Base-Backbone interact. energy: -2.865
local terms energy: -463.139892
where:
bonds (distance) C4'-P energy: -90.673
bonds (distance) P-C4' energy: -91.436
flat angles C4'-P-C4' energy: -89.099
flat angles P-C4'-P energy: -70.931
tors. eta vs tors. theta energy: -121.000
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1366.519792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.519792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.019792 (E_RNA)
where:
Base-Base interactions energy: -935.000
where: short stacking energy: -404.710
Base-Backbone interact. energy: -0.958
local terms energy: -468.061329
where:
bonds (distance) C4'-P energy: -98.373
bonds (distance) P-C4' energy: -96.916
flat angles C4'-P-C4' energy: -98.595
flat angles P-C4'-P energy: -61.864
tors. eta vs tors. theta energy: -112.313
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1295.548357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.048357 (E_RNA)
where:
Base-Base interactions energy: -895.768
where: short stacking energy: -400.560
Base-Backbone interact. energy: -0.469
local terms energy: -436.811461
where:
bonds (distance) C4'-P energy: -89.559
bonds (distance) P-C4' energy: -81.513
flat angles C4'-P-C4' energy: -92.685
flat angles P-C4'-P energy: -68.974
tors. eta vs tors. theta energy: -104.079
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1217.817304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.317304 (E_RNA)
where:
Base-Base interactions energy: -850.674
where: short stacking energy: -382.061
Base-Backbone interact. energy: 0.946
local terms energy: -405.589931
where:
bonds (distance) C4'-P energy: -91.635
bonds (distance) P-C4' energy: -79.214
flat angles C4'-P-C4' energy: -82.958
flat angles P-C4'-P energy: -43.393
tors. eta vs tors. theta energy: -108.390
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -975.659997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.659997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.159997 (E_RNA)
where:
Base-Base interactions energy: -641.948
where: short stacking energy: -336.200
Base-Backbone interact. energy: 1.977
local terms energy: -373.189300
where:
bonds (distance) C4'-P energy: -64.022
bonds (distance) P-C4' energy: -78.623
flat angles C4'-P-C4' energy: -93.211
flat angles P-C4'-P energy: -56.388
tors. eta vs tors. theta energy: -80.946
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1020.963175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.963175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.463175 (E_RNA)
where:
Base-Base interactions energy: -712.515
where: short stacking energy: -315.385
Base-Backbone interact. energy: 1.546
local terms energy: -347.494373
where:
bonds (distance) C4'-P energy: -64.122
bonds (distance) P-C4' energy: -90.947
flat angles C4'-P-C4' energy: -75.494
flat angles P-C4'-P energy: -49.014
tors. eta vs tors. theta energy: -67.917
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -670.790083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.790083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.290083 (E_RNA)
where:
Base-Base interactions energy: -404.414
where: short stacking energy: -241.271
Base-Backbone interact. energy: -1.924
local terms energy: -301.951509
where:
bonds (distance) C4'-P energy: -62.381
bonds (distance) P-C4' energy: -86.143
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -40.268
tors. eta vs tors. theta energy: -40.179
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -394.526537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.026537 (E_RNA)
where:
Base-Base interactions energy: -194.439
where: short stacking energy: -133.895
Base-Backbone interact. energy: 1.262
local terms energy: -238.849991
where:
bonds (distance) C4'-P energy: -67.491
bonds (distance) P-C4' energy: -78.544
flat angles C4'-P-C4' energy: -60.550
flat angles P-C4'-P energy: -42.922
tors. eta vs tors. theta energy: 10.657
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -315.108412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.108412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.608412 (E_RNA)
where:
Base-Base interactions energy: -116.239
where: short stacking energy: -94.566
Base-Backbone interact. energy: -3.023
local terms energy: -233.346143
where:
bonds (distance) C4'-P energy: -86.580
bonds (distance) P-C4' energy: -86.855
flat angles C4'-P-C4' energy: -56.135
flat angles P-C4'-P energy: -30.740
tors. eta vs tors. theta energy: 26.965
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1557.393727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.393727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.893727 (E_RNA)
where:
Base-Base interactions energy: -1104.816
where: short stacking energy: -455.324
Base-Backbone interact. energy: -2.402
local terms energy: -487.675875
where:
bonds (distance) C4'-P energy: -86.499
bonds (distance) P-C4' energy: -97.047
flat angles C4'-P-C4' energy: -104.186
flat angles P-C4'-P energy: -66.009
tors. eta vs tors. theta energy: -133.935
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1445.927528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.927528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.427528 (E_RNA)
where:
Base-Base interactions energy: -1017.536
where: short stacking energy: -403.877
Base-Backbone interact. energy: -2.895
local terms energy: -462.995865
where:
bonds (distance) C4'-P energy: -95.020
bonds (distance) P-C4' energy: -102.480
flat angles C4'-P-C4' energy: -91.527
flat angles P-C4'-P energy: -66.302
tors. eta vs tors. theta energy: -107.666
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1330.766171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.766171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.266171 (E_RNA)
where:
Base-Base interactions energy: -909.074
where: short stacking energy: -408.650
Base-Backbone interact. energy: -2.024
local terms energy: -457.168115
where:
bonds (distance) C4'-P energy: -90.258
bonds (distance) P-C4' energy: -79.360
flat angles C4'-P-C4' energy: -105.561
flat angles P-C4'-P energy: -65.991
tors. eta vs tors. theta energy: -115.999
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1306.046144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.046144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.546144 (E_RNA)
where:
Base-Base interactions energy: -905.864
where: short stacking energy: -392.060
Base-Backbone interact. energy: 5.510
local terms energy: -443.192567
where:
bonds (distance) C4'-P energy: -86.688
bonds (distance) P-C4' energy: -91.299
flat angles C4'-P-C4' energy: -101.100
flat angles P-C4'-P energy: -63.534
tors. eta vs tors. theta energy: -100.571
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1269.526376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.526376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.026376 (E_RNA)
where:
Base-Base interactions energy: -886.619
where: short stacking energy: -390.686
Base-Backbone interact. energy: -0.177
local terms energy: -420.230445
where:
bonds (distance) C4'-P energy: -82.086
bonds (distance) P-C4' energy: -78.451
flat angles C4'-P-C4' energy: -86.700
flat angles P-C4'-P energy: -57.621
tors. eta vs tors. theta energy: -115.372
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1025.103289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.103289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.603289 (E_RNA)
where:
Base-Base interactions energy: -702.392
where: short stacking energy: -335.285
Base-Backbone interact. energy: -0.924
local terms energy: -359.287161
where:
bonds (distance) C4'-P energy: -67.631
bonds (distance) P-C4' energy: -74.512
flat angles C4'-P-C4' energy: -86.532
flat angles P-C4'-P energy: -52.295
tors. eta vs tors. theta energy: -78.316
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -875.055127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.055127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.555127 (E_RNA)
where:
Base-Base interactions energy: -556.556
where: short stacking energy: -261.735
Base-Backbone interact. energy: 4.131
local terms energy: -360.129794
where:
bonds (distance) C4'-P energy: -81.861
bonds (distance) P-C4' energy: -76.705
flat angles C4'-P-C4' energy: -87.529
flat angles P-C4'-P energy: -49.070
tors. eta vs tors. theta energy: -64.965
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -667.615139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.615139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.115139 (E_RNA)
where:
Base-Base interactions energy: -386.964
where: short stacking energy: -213.267
Base-Backbone interact. energy: 3.045
local terms energy: -321.195978
where:
bonds (distance) C4'-P energy: -77.089
bonds (distance) P-C4' energy: -86.010
flat angles C4'-P-C4' energy: -68.878
flat angles P-C4'-P energy: -51.869
tors. eta vs tors. theta energy: -37.350
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -434.512581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.512581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.012581 (E_RNA)
where:
Base-Base interactions energy: -210.246
where: short stacking energy: -122.596
Base-Backbone interact. energy: 2.628
local terms energy: -264.394613
where:
bonds (distance) C4'-P energy: -74.691
bonds (distance) P-C4' energy: -83.727
flat angles C4'-P-C4' energy: -55.713
flat angles P-C4'-P energy: -55.422
tors. eta vs tors. theta energy: 5.159
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -338.669572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.669572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.169572 (E_RNA)
where:
Base-Base interactions energy: -136.268
where: short stacking energy: -118.862
Base-Backbone interact. energy: -1.744
local terms energy: -238.157446
where:
bonds (distance) C4'-P energy: -75.238
bonds (distance) P-C4' energy: -81.164
flat angles C4'-P-C4' energy: -48.285
flat angles P-C4'-P energy: -43.995
tors. eta vs tors. theta energy: 10.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1538.315285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.815285 (E_RNA)
where:
Base-Base interactions energy: -1076.297
where: short stacking energy: -456.224
Base-Backbone interact. energy: -2.889
local terms energy: -496.629597
where:
bonds (distance) C4'-P energy: -101.065
bonds (distance) P-C4' energy: -97.958
flat angles C4'-P-C4' energy: -98.256
flat angles P-C4'-P energy: -68.276
tors. eta vs tors. theta energy: -131.075
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1439.420475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.420475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.920475 (E_RNA)
where:
Base-Base interactions energy: -995.566
where: short stacking energy: -422.006
Base-Backbone interact. energy: -2.187
local terms energy: -479.168099
where:
bonds (distance) C4'-P energy: -90.483
bonds (distance) P-C4' energy: -93.819
flat angles C4'-P-C4' energy: -106.475
flat angles P-C4'-P energy: -73.048
tors. eta vs tors. theta energy: -115.344
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1413.148610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.148610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.648610 (E_RNA)
where:
Base-Base interactions energy: -963.626
where: short stacking energy: -430.329
Base-Backbone interact. energy: 0.130
local terms energy: -487.152439
where:
bonds (distance) C4'-P energy: -105.036
bonds (distance) P-C4' energy: -87.451
flat angles C4'-P-C4' energy: -99.220
flat angles P-C4'-P energy: -67.305
tors. eta vs tors. theta energy: -128.139
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1306.168263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.168263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.668263 (E_RNA)
where:
Base-Base interactions energy: -912.102
where: short stacking energy: -413.525
Base-Backbone interact. energy: -3.984
local terms energy: -427.581722
where:
bonds (distance) C4'-P energy: -73.870
bonds (distance) P-C4' energy: -88.619
flat angles C4'-P-C4' energy: -100.861
flat angles P-C4'-P energy: -65.766
tors. eta vs tors. theta energy: -98.465
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1270.538058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.538058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.038058 (E_RNA)
where:
Base-Base interactions energy: -882.188
where: short stacking energy: -404.068
Base-Backbone interact. energy: -0.382
local terms energy: -425.468094
where:
bonds (distance) C4'-P energy: -88.141
bonds (distance) P-C4' energy: -79.394
flat angles C4'-P-C4' energy: -93.886
flat angles P-C4'-P energy: -52.104
tors. eta vs tors. theta energy: -111.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1088.111620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.111620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.611620 (E_RNA)
where:
Base-Base interactions energy: -732.763
where: short stacking energy: -342.699
Base-Backbone interact. energy: -0.694
local terms energy: -392.154210
where:
bonds (distance) C4'-P energy: -81.782
bonds (distance) P-C4' energy: -87.067
flat angles C4'-P-C4' energy: -79.886
flat angles P-C4'-P energy: -57.511
tors. eta vs tors. theta energy: -85.908
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -788.804043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.804043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.304043 (E_RNA)
where:
Base-Base interactions energy: -486.482
where: short stacking energy: -227.501
Base-Backbone interact. energy: 1.334
local terms energy: -341.156984
where:
bonds (distance) C4'-P energy: -91.592
bonds (distance) P-C4' energy: -74.829
flat angles C4'-P-C4' energy: -91.292
flat angles P-C4'-P energy: -52.270
tors. eta vs tors. theta energy: -31.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -700.881975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.881975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.381975 (E_RNA)
where:
Base-Base interactions energy: -412.942
where: short stacking energy: -200.607
Base-Backbone interact. energy: -1.976
local terms energy: -323.463478
where:
bonds (distance) C4'-P energy: -70.909
bonds (distance) P-C4' energy: -90.407
flat angles C4'-P-C4' energy: -85.431
flat angles P-C4'-P energy: -45.313
tors. eta vs tors. theta energy: -31.403
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -362.588500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.088500 (E_RNA)
where:
Base-Base interactions energy: -155.988
where: short stacking energy: -124.117
Base-Backbone interact. energy: -2.301
local terms energy: -241.799830
where:
bonds (distance) C4'-P energy: -65.980
bonds (distance) P-C4' energy: -78.036
flat angles C4'-P-C4' energy: -70.843
flat angles P-C4'-P energy: -44.733
tors. eta vs tors. theta energy: 17.791
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -384.865992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.865992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.365992 (E_RNA)
where:
Base-Base interactions energy: -174.552
where: short stacking energy: -107.508
Base-Backbone interact. energy: 6.221
local terms energy: -254.034902
where:
bonds (distance) C4'-P energy: -74.283
bonds (distance) P-C4' energy: -76.100
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -35.505
tors. eta vs tors. theta energy: -2.061
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 37.500 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)