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/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.200
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.211
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.222
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.233
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.244
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.256
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.267
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.278
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.289
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A24-300e3c36/inputs/seq.fa: 1
curr_seq: _AAAAAAAAAAAAAAAAAAAAAAAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAAAAAAAAAAAAAAAAAAAAAAA
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 24 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: 125
n_atoms_counter: 125
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 100000
trajectory write in every 1000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 2.300
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: 2.200000
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 2.211111
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 2.222222
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 2.233333
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 2.244444
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 2.255556
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 2.266667
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 2.277778
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 2.288889
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 2.300000
Total energy: -90.518865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.518865 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -89.259556
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 2.200000
Total energy: -89.121016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.121016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.121016 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.861701
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -5.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 2.211111
Total energy: -89.121016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.121016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.121016 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.861701
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -5.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 2.222222
Total energy: -89.121016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.121016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.121016 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.861701
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.835
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -5.620
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 2.233333
Total energy: -89.064025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.064025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.064025 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.804711
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.549
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 2.244444
Total energy: -89.064025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.064025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.064025 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.804711
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.549
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 2.255556
Total energy: -89.115992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.115992 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.856678
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 2.266667
Total energy: -89.115992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.115992 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.856678
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 2.277778
Total energy: -89.115993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.115993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.115993 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.856678
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 2.288889
Total energy: -89.115993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.115993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.115993 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.856678
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 2.300000
Total energy: -89.115993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.115993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.115993 (E_RNA)
where:
Base-Base interactions energy: -1.259
where: short stacking energy: -1.259
Base-Backbone interact. energy: -0.000
local terms energy: -87.856678
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -5.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 2.200000
Total energy: -34.432392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.432392 (E_RNA)
where:
Base-Base interactions energy: -7.801
where: short stacking energy: -2.743
Base-Backbone interact. energy: -0.533
local terms energy: -26.098256
where:
bonds (distance) C4'-P energy: -13.590
bonds (distance) P-C4' energy: -9.191
flat angles C4'-P-C4' energy: -10.455
flat angles P-C4'-P energy: -1.823
tors. eta vs tors. theta energy: 8.961
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 2.211111
Total energy: -31.366951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.366951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.366951 (E_RNA)
where:
Base-Base interactions energy: -2.066
where: short stacking energy: -1.313
Base-Backbone interact. energy: -0.449
local terms energy: -28.851878
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -12.180
flat angles C4'-P-C4' energy: -3.823
flat angles P-C4'-P energy: -6.743
tors. eta vs tors. theta energy: 10.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 2.222222
Total energy: -35.040352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.040352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.040352 (E_RNA)
where:
Base-Base interactions energy: -11.361
where: short stacking energy: -11.100
Base-Backbone interact. energy: -0.050
local terms energy: -23.629234
where:
bonds (distance) C4'-P energy: -5.491
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -3.327
flat angles P-C4'-P energy: -3.824
tors. eta vs tors. theta energy: 3.511
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 2.233333
Total energy: -30.856701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.856701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.856701 (E_RNA)
where:
Base-Base interactions energy: -9.438
where: short stacking energy: -8.535
Base-Backbone interact. energy: -0.149
local terms energy: -21.268979
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -12.598
flat angles C4'-P-C4' energy: 3.051
flat angles P-C4'-P energy: -0.985
tors. eta vs tors. theta energy: 4.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 2.244444
Total energy: -35.037316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.037316 (E_RNA)
where:
Base-Base interactions energy: -6.935
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.131
local terms energy: -27.970751
where:
bonds (distance) C4'-P energy: -8.843
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.505
flat angles P-C4'-P energy: -5.715
tors. eta vs tors. theta energy: 2.673
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 2.255556
Total energy: -31.544601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.544601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.544601 (E_RNA)
where:
Base-Base interactions energy: -3.828
where: short stacking energy: 0.841
Base-Backbone interact. energy: 1.971
local terms energy: -29.687350
where:
bonds (distance) C4'-P energy: -13.176
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -6.356
flat angles P-C4'-P energy: -3.444
tors. eta vs tors. theta energy: 8.415
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 2.266667
Total energy: -32.793059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.793059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.793059 (E_RNA)
where:
Base-Base interactions energy: -9.626
where: short stacking energy: -10.223
Base-Backbone interact. energy: -0.333
local terms energy: -22.834826
where:
bonds (distance) C4'-P energy: -8.399
bonds (distance) P-C4' energy: -13.765
flat angles C4'-P-C4' energy: -7.058
flat angles P-C4'-P energy: 0.604
tors. eta vs tors. theta energy: 5.782
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 2.277778
Total energy: -35.314187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.314187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.314187 (E_RNA)
where:
Base-Base interactions energy: -7.690
where: short stacking energy: -7.162
Base-Backbone interact. energy: 0.225
local terms energy: -27.848973
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -5.990
flat angles P-C4'-P energy: -6.560
tors. eta vs tors. theta energy: 8.388
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 2.288889
Total energy: -32.515985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.515985 (E_RNA)
where:
Base-Base interactions energy: -5.185
where: short stacking energy: -1.336
Base-Backbone interact. energy: 2.819
local terms energy: -30.150630
where:
bonds (distance) C4'-P energy: -11.284
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -8.036
flat angles P-C4'-P energy: -5.671
tors. eta vs tors. theta energy: 6.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 2.300000
Total energy: -33.974626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.974626 (E_RNA)
where:
Base-Base interactions energy: -7.218
where: short stacking energy: -7.218
Base-Backbone interact. energy: 0.770
local terms energy: -27.526451
where:
bonds (distance) C4'-P energy: -12.513
bonds (distance) P-C4' energy: -13.155
flat angles C4'-P-C4' energy: -3.945
flat angles P-C4'-P energy: -9.325
tors. eta vs tors. theta energy: 11.411
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 2.200000
Total energy: -34.664012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.664012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.664012 (E_RNA)
where:
Base-Base interactions energy: -2.303
where: short stacking energy: -2.212
Base-Backbone interact. energy: 1.346
local terms energy: -33.706747
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -5.326
flat angles P-C4'-P energy: -5.109
tors. eta vs tors. theta energy: 6.663
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 2.211111
Total energy: -35.712336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.712336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.712336 (E_RNA)
where:
Base-Base interactions energy: -3.742
where: short stacking energy: 0.095
Base-Backbone interact. energy: -0.157
local terms energy: -31.813174
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -13.837
flat angles C4'-P-C4' energy: -9.289
flat angles P-C4'-P energy: 0.028
tors. eta vs tors. theta energy: 6.597
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 2.222222
Total energy: -36.382656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.382656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.382656 (E_RNA)
where:
Base-Base interactions energy: -4.592
where: short stacking energy: -4.130
Base-Backbone interact. energy: -0.070
local terms energy: -31.720972
where:
bonds (distance) C4'-P energy: -7.557
bonds (distance) P-C4' energy: -12.682
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: 7.536
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 2.233333
Total energy: -38.189766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.189766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.189766 (E_RNA)
where:
Base-Base interactions energy: -9.200
where: short stacking energy: -4.205
Base-Backbone interact. energy: -0.115
local terms energy: -28.874082
where:
bonds (distance) C4'-P energy: -10.456
bonds (distance) P-C4' energy: -13.212
flat angles C4'-P-C4' energy: -6.551
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: 10.760
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 2.244444
Total energy: -32.176043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.176043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.176043 (E_RNA)
where:
Base-Base interactions energy: -6.634
where: short stacking energy: -6.634
Base-Backbone interact. energy: -0.029
local terms energy: -25.513652
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -11.002
flat angles C4'-P-C4' energy: -6.534
flat angles P-C4'-P energy: -3.811
tors. eta vs tors. theta energy: 7.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 2.255556
Total energy: -28.989174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.989174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.989174 (E_RNA)
where:
Base-Base interactions energy: -8.313
where: short stacking energy: -7.046
Base-Backbone interact. energy: -0.167
local terms energy: -20.509047
where:
bonds (distance) C4'-P energy: -5.480
bonds (distance) P-C4' energy: -13.064
flat angles C4'-P-C4' energy: -9.014
flat angles P-C4'-P energy: -3.689
tors. eta vs tors. theta energy: 10.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 2.266667
Total energy: -27.382352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.382352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.382352 (E_RNA)
where:
Base-Base interactions energy: -6.468
where: short stacking energy: -4.612
Base-Backbone interact. energy: -1.196
local terms energy: -19.717917
where:
bonds (distance) C4'-P energy: -9.318
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -1.791
flat angles P-C4'-P energy: 5.557
tors. eta vs tors. theta energy: 0.713
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 2.277778
Total energy: -33.268189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.268189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.268189 (E_RNA)
where:
Base-Base interactions energy: -11.443
where: short stacking energy: -7.953
Base-Backbone interact. energy: -1.051
local terms energy: -20.774285
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -5.494
flat angles C4'-P-C4' energy: -6.754
flat angles P-C4'-P energy: -4.183
tors. eta vs tors. theta energy: 9.731
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 2.288889
Total energy: -28.916442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.916442 (E_RNA)
where:
Base-Base interactions energy: -4.557
where: short stacking energy: -0.326
Base-Backbone interact. energy: 0.752
local terms energy: -25.111931
where:
bonds (distance) C4'-P energy: -11.502
bonds (distance) P-C4' energy: -10.296
flat angles C4'-P-C4' energy: -12.234
flat angles P-C4'-P energy: -1.173
tors. eta vs tors. theta energy: 10.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 2.300000
Total energy: -39.053723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.053723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.053723 (E_RNA)
where:
Base-Base interactions energy: -10.961
where: short stacking energy: -10.961
Base-Backbone interact. energy: 2.677
local terms energy: -30.770313
where:
bonds (distance) C4'-P energy: -11.611
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -4.249
flat angles P-C4'-P energy: -7.099
tors. eta vs tors. theta energy: 5.079
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 2.200000
Total energy: -33.756885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.756885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.756885 (E_RNA)
where:
Base-Base interactions energy: -6.348
where: short stacking energy: -2.055
Base-Backbone interact. energy: -0.845
local terms energy: -26.563732
where:
bonds (distance) C4'-P energy: -11.839
bonds (distance) P-C4' energy: -15.052
flat angles C4'-P-C4' energy: -8.180
flat angles P-C4'-P energy: -3.258
tors. eta vs tors. theta energy: 11.766
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 2.211111
Total energy: -36.191324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.191324 (E_RNA)
where:
Base-Base interactions energy: -4.435
where: short stacking energy: -3.915
Base-Backbone interact. energy: -0.528
local terms energy: -31.227934
where:
bonds (distance) C4'-P energy: -13.955
bonds (distance) P-C4' energy: -11.285
flat angles C4'-P-C4' energy: -11.709
flat angles P-C4'-P energy: 0.182
tors. eta vs tors. theta energy: 5.540
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 2.222222
Total energy: -29.511115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.511115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.511115 (E_RNA)
where:
Base-Base interactions energy: -8.331
where: short stacking energy: -7.582
Base-Backbone interact. energy: 0.320
local terms energy: -21.499879
where:
bonds (distance) C4'-P energy: -13.829
bonds (distance) P-C4' energy: -15.092
flat angles C4'-P-C4' energy: 2.176
flat angles P-C4'-P energy: 0.190
tors. eta vs tors. theta energy: 5.055
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 2.233333
Total energy: -29.918831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.918831 (E_RNA)
where:
Base-Base interactions energy: -3.268
where: short stacking energy: -2.169
Base-Backbone interact. energy: -0.455
local terms energy: -26.196324
where:
bonds (distance) C4'-P energy: -11.386
bonds (distance) P-C4' energy: -11.455
flat angles C4'-P-C4' energy: -6.008
flat angles P-C4'-P energy: -7.218
tors. eta vs tors. theta energy: 9.870
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 2.244444
Total energy: -35.884970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.884970 (E_RNA)
where:
Base-Base interactions energy: -5.546
where: short stacking energy: -5.533
Base-Backbone interact. energy: -0.280
local terms energy: -30.058421
where:
bonds (distance) C4'-P energy: -6.860
bonds (distance) P-C4' energy: -9.802
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -5.883
tors. eta vs tors. theta energy: 6.543
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 2.255556
Total energy: -27.351384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.351384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.351384 (E_RNA)
where:
Base-Base interactions energy: -11.296
where: short stacking energy: -8.479
Base-Backbone interact. energy: 7.507
local terms energy: -23.563090
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -9.945
flat angles C4'-P-C4' energy: -8.645
flat angles P-C4'-P energy: -0.265
tors. eta vs tors. theta energy: 10.694
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 2.266667
Total energy: -34.181273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.181273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.181273 (E_RNA)
where:
Base-Base interactions energy: -5.259
where: short stacking energy: -5.259
Base-Backbone interact. energy: -0.293
local terms energy: -28.629615
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -12.091
flat angles C4'-P-C4' energy: -8.586
flat angles P-C4'-P energy: -0.299
tors. eta vs tors. theta energy: 7.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 2.277778
Total energy: -32.718475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.718475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.718475 (E_RNA)
where:
Base-Base interactions energy: -8.695
where: short stacking energy: -9.399
Base-Backbone interact. energy: -0.630
local terms energy: -23.393753
where:
bonds (distance) C4'-P energy: -11.747
bonds (distance) P-C4' energy: -9.397
flat angles C4'-P-C4' energy: -7.410
flat angles P-C4'-P energy: -5.244
tors. eta vs tors. theta energy: 10.405
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 2.288889
Total energy: -31.125177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.125177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.125177 (E_RNA)
where:
Base-Base interactions energy: -6.168
where: short stacking energy: -2.693
Base-Backbone interact. energy: 0.584
local terms energy: -25.541204
where:
bonds (distance) C4'-P energy: -13.661
bonds (distance) P-C4' energy: -8.312
flat angles C4'-P-C4' energy: -4.824
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: 8.071
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 2.300000
Total energy: -32.568284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.568284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.568284 (E_RNA)
where:
Base-Base interactions energy: -13.255
where: short stacking energy: -9.536
Base-Backbone interact. energy: 2.372
local terms energy: -21.685294
where:
bonds (distance) C4'-P energy: -10.198
bonds (distance) P-C4' energy: -18.003
flat angles C4'-P-C4' energy: 2.689
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: 9.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 2.200000
Total energy: -32.728889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.728889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.728889 (E_RNA)
where:
Base-Base interactions energy: -6.854
where: short stacking energy: -4.605
Base-Backbone interact. energy: 3.109
local terms energy: -28.984187
where:
bonds (distance) C4'-P energy: -8.990
bonds (distance) P-C4' energy: -11.907
flat angles C4'-P-C4' energy: -8.516
flat angles P-C4'-P energy: -7.151
tors. eta vs tors. theta energy: 7.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 2.211111
Total energy: -37.115673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.115673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.115673 (E_RNA)
where:
Base-Base interactions energy: -8.735
where: short stacking energy: -8.605
Base-Backbone interact. energy: -0.557
local terms energy: -27.823810
where:
bonds (distance) C4'-P energy: -13.726
bonds (distance) P-C4' energy: -7.540
flat angles C4'-P-C4' energy: -3.394
flat angles P-C4'-P energy: -10.286
tors. eta vs tors. theta energy: 7.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 2.222222
Total energy: -33.654409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.654409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.654409 (E_RNA)
where:
Base-Base interactions energy: -11.006
where: short stacking energy: -11.006
Base-Backbone interact. energy: -0.036
local terms energy: -22.613051
where:
bonds (distance) C4'-P energy: -9.007
bonds (distance) P-C4' energy: -9.463
flat angles C4'-P-C4' energy: -5.537
flat angles P-C4'-P energy: -1.938
tors. eta vs tors. theta energy: 3.332
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 2.233333
Total energy: -35.693700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.693700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.693700 (E_RNA)
where:
Base-Base interactions energy: -0.137
where: short stacking energy: 1.226
Base-Backbone interact. energy: -0.290
local terms energy: -35.266936
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -14.398
flat angles C4'-P-C4' energy: -6.973
flat angles P-C4'-P energy: -5.456
tors. eta vs tors. theta energy: 6.032
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 2.244444
Total energy: -32.919062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.919062 (E_RNA)
where:
Base-Base interactions energy: -9.776
where: short stacking energy: -9.687
Base-Backbone interact. energy: -0.377
local terms energy: -22.765668
where:
bonds (distance) C4'-P energy: -10.196
bonds (distance) P-C4' energy: -11.221
flat angles C4'-P-C4' energy: -6.940
flat angles P-C4'-P energy: -3.255
tors. eta vs tors. theta energy: 8.846
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 2.255556
Total energy: -32.417718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.417718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.417718 (E_RNA)
where:
Base-Base interactions energy: -6.409
where: short stacking energy: -2.537
Base-Backbone interact. energy: 0.782
local terms energy: -26.790049
where:
bonds (distance) C4'-P energy: -8.359
bonds (distance) P-C4' energy: -13.793
flat angles C4'-P-C4' energy: -9.055
flat angles P-C4'-P energy: -3.094
tors. eta vs tors. theta energy: 7.511
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 2.266667
Total energy: -32.599850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.599850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.599850 (E_RNA)
where:
Base-Base interactions energy: -13.962
where: short stacking energy: -10.090
Base-Backbone interact. energy: -0.023
local terms energy: -18.615015
where:
bonds (distance) C4'-P energy: -10.266
bonds (distance) P-C4' energy: -10.553
flat angles C4'-P-C4' energy: -8.620
flat angles P-C4'-P energy: 1.644
tors. eta vs tors. theta energy: 9.181
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 2.277778
Total energy: -38.453273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.453273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.453273 (E_RNA)
where:
Base-Base interactions energy: -6.814
where: short stacking energy: -5.723
Base-Backbone interact. energy: 1.770
local terms energy: -33.409608
where:
bonds (distance) C4'-P energy: -7.090
bonds (distance) P-C4' energy: -15.070
flat angles C4'-P-C4' energy: -12.975
flat angles P-C4'-P energy: -7.754
tors. eta vs tors. theta energy: 9.479
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 2.288889
Total energy: -31.077300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.077300 (E_RNA)
where:
Base-Base interactions energy: 1.086
where: short stacking energy: -0.514
Base-Backbone interact. energy: 1.197
local terms energy: -33.360013
where:
bonds (distance) C4'-P energy: -9.645
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -10.283
flat angles P-C4'-P energy: -4.617
tors. eta vs tors. theta energy: 10.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 6
Temperature: 2.300000
Total energy: -25.410707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.410707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.410707 (E_RNA)
where:
Base-Base interactions energy: -1.832
where: short stacking energy: -1.215
Base-Backbone interact. energy: 0.940
local terms energy: -24.518347
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -7.616
flat angles C4'-P-C4' energy: -8.138
flat angles P-C4'-P energy: -4.353
tors. eta vs tors. theta energy: 9.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 2.200000
Total energy: -36.730894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.730894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.730894 (E_RNA)
where:
Base-Base interactions energy: -4.092
where: short stacking energy: -3.452
Base-Backbone interact. energy: -0.128
local terms energy: -32.511550
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -7.281
flat angles P-C4'-P energy: -6.252
tors. eta vs tors. theta energy: 11.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 2.211111
Total energy: -23.713528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.713528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.713528 (E_RNA)
where:
Base-Base interactions energy: -7.043
where: short stacking energy: -3.344
Base-Backbone interact. energy: -0.458
local terms energy: -16.212854
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -5.616
flat angles P-C4'-P energy: 3.032
tors. eta vs tors. theta energy: 11.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 2.222222
Total energy: -31.526594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.526594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.526594 (E_RNA)
where:
Base-Base interactions energy: -19.112
where: short stacking energy: -14.383
Base-Backbone interact. energy: -1.780
local terms energy: -10.634393
where:
bonds (distance) C4'-P energy: -8.204
bonds (distance) P-C4' energy: -2.135
flat angles C4'-P-C4' energy: -6.766
flat angles P-C4'-P energy: -2.913
tors. eta vs tors. theta energy: 9.383
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 7
Temperature: 2.233333
Total energy: -29.670372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.670372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.670372 (E_RNA)
where:
Base-Base interactions energy: -9.676
where: short stacking energy: -9.690
Base-Backbone interact. energy: 5.146
local terms energy: -25.140094
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -11.127
flat angles C4'-P-C4' energy: -3.626
flat angles P-C4'-P energy: -0.471
tors. eta vs tors. theta energy: 3.852
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 2.244444
Total energy: -38.399318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.399318 (E_RNA)
where:
Base-Base interactions energy: -13.199
where: short stacking energy: -10.241
Base-Backbone interact. energy: 1.643
local terms energy: -26.842641
where:
bonds (distance) C4'-P energy: -3.984
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -3.517
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: 6.638
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 2.255556
Total energy: -29.842097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.842097 (E_RNA)
where:
Base-Base interactions energy: -7.180
where: short stacking energy: -7.180
Base-Backbone interact. energy: -0.190
local terms energy: -22.472173
where:
bonds (distance) C4'-P energy: -9.349
bonds (distance) P-C4' energy: -3.256
flat angles C4'-P-C4' energy: -5.660
flat angles P-C4'-P energy: -8.055
tors. eta vs tors. theta energy: 3.848
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 2.266667
Total energy: -31.289946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.289946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.289946 (E_RNA)
where:
Base-Base interactions energy: -3.072
where: short stacking energy: -3.072
Base-Backbone interact. energy: -0.462
local terms energy: -27.756005
where:
bonds (distance) C4'-P energy: -6.320
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -8.545
flat angles P-C4'-P energy: -1.519
tors. eta vs tors. theta energy: 5.791
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 2.277778
Total energy: -25.249623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.249623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.249623 (E_RNA)
where:
Base-Base interactions energy: -6.366
where: short stacking energy: -6.366
Base-Backbone interact. energy: -0.583
local terms energy: -18.301326
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -5.645
flat angles C4'-P-C4' energy: -2.896
flat angles P-C4'-P energy: -0.988
tors. eta vs tors. theta energy: 6.332
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 7
Temperature: 2.288889
Total energy: -27.173348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.173348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.173348 (E_RNA)
where:
Base-Base interactions energy: -6.858
where: short stacking energy: -5.444
Base-Backbone interact. energy: -0.623
local terms energy: -19.691779
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -3.400
flat angles C4'-P-C4' energy: -10.516
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: 12.858
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 2.300000
Total energy: -32.325541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.325541 (E_RNA)
where:
Base-Base interactions energy: -0.729
where: short stacking energy: -0.729
Base-Backbone interact. energy: -0.330
local terms energy: -31.266689
where:
bonds (distance) C4'-P energy: -11.862
bonds (distance) P-C4' energy: -13.601
flat angles C4'-P-C4' energy: -4.003
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: 9.007
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 2.200000
Total energy: -37.954232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.954232 (E_RNA)
where:
Base-Base interactions energy: -13.751
where: short stacking energy: -8.080
Base-Backbone interact. energy: 1.896
local terms energy: -26.099758
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -6.917
flat angles C4'-P-C4' energy: -10.470
flat angles P-C4'-P energy: -3.874
tors. eta vs tors. theta energy: 10.928
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 2.211111
Total energy: -35.392655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.392655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.392655 (E_RNA)
where:
Base-Base interactions energy: -1.484
where: short stacking energy: -1.484
Base-Backbone interact. energy: 0.766
local terms energy: -34.674287
where:
bonds (distance) C4'-P energy: -8.112
bonds (distance) P-C4' energy: -12.880
flat angles C4'-P-C4' energy: -12.645
flat angles P-C4'-P energy: -6.141
tors. eta vs tors. theta energy: 5.103
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 8
Temperature: 2.222222
Total energy: -33.263765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.263765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.263765 (E_RNA)
where:
Base-Base interactions energy: -0.852
where: short stacking energy: -0.188
Base-Backbone interact. energy: 0.833
local terms energy: -33.245357
where:
bonds (distance) C4'-P energy: -15.479
bonds (distance) P-C4' energy: -14.774
flat angles C4'-P-C4' energy: -7.153
flat angles P-C4'-P energy: -3.394
tors. eta vs tors. theta energy: 7.555
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 2.233333
Total energy: -27.961481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.961481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.961481 (E_RNA)
where:
Base-Base interactions energy: -6.374
where: short stacking energy: -5.573
Base-Backbone interact. energy: 0.963
local terms energy: -22.550503
where:
bonds (distance) C4'-P energy: -10.530
bonds (distance) P-C4' energy: -9.426
flat angles C4'-P-C4' energy: -8.788
flat angles P-C4'-P energy: 0.071
tors. eta vs tors. theta energy: 6.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 2.244444
Total energy: -30.247716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.247716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.247716 (E_RNA)
where:
Base-Base interactions energy: -6.369
where: short stacking energy: -1.589
Base-Backbone interact. energy: -0.632
local terms energy: -23.246267
where:
bonds (distance) C4'-P energy: -12.779
bonds (distance) P-C4' energy: -11.521
flat angles C4'-P-C4' energy: -4.060
flat angles P-C4'-P energy: -3.069
tors. eta vs tors. theta energy: 8.183
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 2.255556
Total energy: -27.831983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.831983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.831983 (E_RNA)
where:
Base-Base interactions energy: -8.293
where: short stacking energy: -4.082
Base-Backbone interact. energy: -0.453
local terms energy: -19.086023
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -10.117
flat angles C4'-P-C4' energy: -6.930
flat angles P-C4'-P energy: -2.688
tors. eta vs tors. theta energy: 10.736
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 2.266667
Total energy: -32.463343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.463343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.463343 (E_RNA)
where:
Base-Base interactions energy: -8.501
where: short stacking energy: -7.402
Base-Backbone interact. energy: 1.191
local terms energy: -25.153369
where:
bonds (distance) C4'-P energy: -11.938
bonds (distance) P-C4' energy: -13.707
flat angles C4'-P-C4' energy: -14.428
flat angles P-C4'-P energy: 9.389
tors. eta vs tors. theta energy: 5.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 8
Temperature: 2.277778
Total energy: -33.830600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.830600 (E_RNA)
where:
Base-Base interactions energy: -3.741
where: short stacking energy: -2.715
Base-Backbone interact. energy: -0.638
local terms energy: -29.452110
where:
bonds (distance) C4'-P energy: -10.136
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -13.039
flat angles P-C4'-P energy: -1.494
tors. eta vs tors. theta energy: 10.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 2.288889
Total energy: -36.224054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.224054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.224054 (E_RNA)
where:
Base-Base interactions energy: -4.787
where: short stacking energy: -4.787
Base-Backbone interact. energy: 2.603
local terms energy: -34.040276
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -10.420
flat angles P-C4'-P energy: -1.979
tors. eta vs tors. theta energy: 5.284
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 8
Temperature: 2.300000
Total energy: -26.092101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.092101 (E_RNA)
where:
Base-Base interactions energy: -12.690
where: short stacking energy: -12.087
Base-Backbone interact. energy: 0.703
local terms energy: -14.104276
where:
bonds (distance) C4'-P energy: -11.984
bonds (distance) P-C4' energy: -2.251
flat angles C4'-P-C4' energy: -6.587
flat angles P-C4'-P energy: 2.324
tors. eta vs tors. theta energy: 4.394
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 9
Temperature: 2.200000
Total energy: -25.475736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.475736 (E_RNA)
where:
Base-Base interactions energy: -2.120
where: short stacking energy: -2.107
Base-Backbone interact. energy: -0.334
local terms energy: -23.022126
where:
bonds (distance) C4'-P energy: -10.965
bonds (distance) P-C4' energy: -12.498
flat angles C4'-P-C4' energy: -7.973
flat angles P-C4'-P energy: -1.083
tors. eta vs tors. theta energy: 9.497
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 9
Temperature: 2.211111
Total energy: -43.871627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.871627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.871627 (E_RNA)
where:
Base-Base interactions energy: -11.961
where: short stacking energy: -12.161
Base-Backbone interact. energy: -0.112
local terms energy: -31.798292
where:
bonds (distance) C4'-P energy: -10.082
bonds (distance) P-C4' energy: -10.481
flat angles C4'-P-C4' energy: -10.745
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: 4.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 2.222222
Total energy: -32.250401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.250401 (E_RNA)
where:
Base-Base interactions energy: -4.044
where: short stacking energy: -3.469
Base-Backbone interact. energy: 1.562
local terms energy: -29.767461
where:
bonds (distance) C4'-P energy: -4.941
bonds (distance) P-C4' energy: -12.256
flat angles C4'-P-C4' energy: -11.017
flat angles P-C4'-P energy: -7.223
tors. eta vs tors. theta energy: 5.670
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 9
Temperature: 2.233333
Total energy: -23.387451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.387451 (E_RNA)
where:
Base-Base interactions energy: -6.053
where: short stacking energy: 0.900
Base-Backbone interact. energy: 0.280
local terms energy: -17.614258
where:
bonds (distance) C4'-P energy: -4.708
bonds (distance) P-C4' energy: -7.397
flat angles C4'-P-C4' energy: -8.828
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: 8.210
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 2.244444
Total energy: -24.601088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.601088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.601088 (E_RNA)
where:
Base-Base interactions energy: -3.098
where: short stacking energy: -2.743
Base-Backbone interact. energy: -0.355
local terms energy: -21.147622
where:
bonds (distance) C4'-P energy: -10.538
bonds (distance) P-C4' energy: -20.122
flat angles C4'-P-C4' energy: 0.165
flat angles P-C4'-P energy: 2.367
tors. eta vs tors. theta energy: 6.980
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 9
Temperature: 2.255556
Total energy: -25.319692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.319692 (E_RNA)
where:
Base-Base interactions energy: -2.832
where: short stacking energy: -1.647
Base-Backbone interact. energy: -0.404
local terms energy: -22.084033
where:
bonds (distance) C4'-P energy: -7.114
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -9.515
flat angles P-C4'-P energy: -2.900
tors. eta vs tors. theta energy: 13.418
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 2.266667
Total energy: -32.092329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.092329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.092329 (E_RNA)
where:
Base-Base interactions energy: -6.738
where: short stacking energy: -6.738
Base-Backbone interact. energy: 1.362
local terms energy: -26.716330
where:
bonds (distance) C4'-P energy: -3.523
bonds (distance) P-C4' energy: -12.592
flat angles C4'-P-C4' energy: -11.770
flat angles P-C4'-P energy: -2.360
tors. eta vs tors. theta energy: 3.529
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 2.277778
Total energy: -36.123539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.123539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.123539 (E_RNA)
where:
Base-Base interactions energy: -10.214
where: short stacking energy: -10.214
Base-Backbone interact. energy: 0.856
local terms energy: -26.765234
where:
bonds (distance) C4'-P energy: -9.914
bonds (distance) P-C4' energy: -13.178
flat angles C4'-P-C4' energy: -5.908
flat angles P-C4'-P energy: -5.470
tors. eta vs tors. theta energy: 7.704
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 9
Temperature: 2.288889
Total energy: -35.544515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.544515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.544515 (E_RNA)
where:
Base-Base interactions energy: -7.616
where: short stacking energy: -4.797
Base-Backbone interact. energy: -1.324
local terms energy: -26.604088
where:
bonds (distance) C4'-P energy: -10.936
bonds (distance) P-C4' energy: -11.576
flat angles C4'-P-C4' energy: -13.953
flat angles P-C4'-P energy: -2.193
tors. eta vs tors. theta energy: 12.055
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 9
Temperature: 2.300000
Total energy: -28.048060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.048060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.048060 (E_RNA)
where:
Base-Base interactions energy: -3.348
where: short stacking energy: -3.078
Base-Backbone interact. energy: 0.594
local terms energy: -25.293255
where:
bonds (distance) C4'-P energy: -8.090
bonds (distance) P-C4' energy: -10.168
flat angles C4'-P-C4' energy: -3.686
flat angles P-C4'-P energy: -9.801
tors. eta vs tors. theta energy: 6.452
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 10
Temperature: 2.200000
Total energy: -33.535254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.535254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.535254 (E_RNA)
where:
Base-Base interactions energy: 0.703
where: short stacking energy: 0.503
Base-Backbone interact. energy: -0.270
local terms energy: -33.968482
where:
bonds (distance) C4'-P energy: -15.210
bonds (distance) P-C4' energy: -13.385
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: 5.094
tors. eta vs tors. theta energy: 4.122
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 2.211111
Total energy: -28.076298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.076298 (E_RNA)
where:
Base-Base interactions energy: -5.401
where: short stacking energy: -4.020
Base-Backbone interact. energy: 1.089
local terms energy: -23.765149
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -9.532
flat angles C4'-P-C4' energy: -5.936
flat angles P-C4'-P energy: -7.375
tors. eta vs tors. theta energy: 11.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 10
Temperature: 2.222222
Total energy: -35.936519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.936519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.936519 (E_RNA)
where:
Base-Base interactions energy: -3.051
where: short stacking energy: -3.151
Base-Backbone interact. energy: 2.936
local terms energy: -35.821310
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -14.144
flat angles C4'-P-C4' energy: -10.894
flat angles P-C4'-P energy: -5.014
tors. eta vs tors. theta energy: 9.322
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 10
Temperature: 2.233333
Total energy: -37.333614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.333614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.333614 (E_RNA)
where:
Base-Base interactions energy: -12.427
where: short stacking energy: -12.407
Base-Backbone interact. energy: -0.231
local terms energy: -24.675634
where:
bonds (distance) C4'-P energy: -15.634
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -5.048
flat angles P-C4'-P energy: 4.364
tors. eta vs tors. theta energy: 7.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 2.244444
Total energy: -37.147422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.147422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.147422 (E_RNA)
where:
Base-Base interactions energy: -5.886
where: short stacking energy: -3.559
Base-Backbone interact. energy: 1.703
local terms energy: -32.963948
where:
bonds (distance) C4'-P energy: -10.219
bonds (distance) P-C4' energy: -18.964
flat angles C4'-P-C4' energy: -6.501
flat angles P-C4'-P energy: -3.162
tors. eta vs tors. theta energy: 5.882
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 10
Temperature: 2.255556
Total energy: -29.719244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.719244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.719244 (E_RNA)
where:
Base-Base interactions energy: -0.200
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.272
local terms energy: -29.246806
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -8.396
flat angles P-C4'-P energy: -0.446
tors. eta vs tors. theta energy: 9.667
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 2.266667
Total energy: -29.690842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.690842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.690842 (E_RNA)
where:
Base-Base interactions energy: -9.488
where: short stacking energy: -6.033
Base-Backbone interact. energy: 0.162
local terms energy: -20.364325
where:
bonds (distance) C4'-P energy: -10.054
bonds (distance) P-C4' energy: -6.659
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -0.997
tors. eta vs tors. theta energy: 5.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 2.277778
Total energy: -38.325198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.325198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.325198 (E_RNA)
where:
Base-Base interactions energy: -5.310
where: short stacking energy: -3.679
Base-Backbone interact. energy: -0.674
local terms energy: -32.340813
where:
bonds (distance) C4'-P energy: -12.079
bonds (distance) P-C4' energy: -11.525
flat angles C4'-P-C4' energy: -6.709
flat angles P-C4'-P energy: -6.500
tors. eta vs tors. theta energy: 4.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 10
Temperature: 2.288889
Total energy: -27.759322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.759322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.759322 (E_RNA)
where:
Base-Base interactions energy: -8.819
where: short stacking energy: -7.882
Base-Backbone interact. energy: 0.044
local terms energy: -18.984209
where:
bonds (distance) C4'-P energy: -4.116
bonds (distance) P-C4' energy: -11.588
flat angles C4'-P-C4' energy: -4.760
flat angles P-C4'-P energy: -2.392
tors. eta vs tors. theta energy: 3.872
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 10
Temperature: 2.300000
Total energy: -30.755755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.755755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.755755 (E_RNA)
where:
Base-Base interactions energy: -4.837
where: short stacking energy: -2.977
Base-Backbone interact. energy: -0.167
local terms energy: -25.751282
where:
bonds (distance) C4'-P energy: -9.939
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -12.254
flat angles P-C4'-P energy: 6.297
tors. eta vs tors. theta energy: 5.286
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 2.200000
Total energy: -33.444605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.444605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.444605 (E_RNA)
where:
Base-Base interactions energy: -4.385
where: short stacking energy: -1.078
Base-Backbone interact. energy: 0.224
local terms energy: -29.283223
where:
bonds (distance) C4'-P energy: -9.905
bonds (distance) P-C4' energy: -14.272
flat angles C4'-P-C4' energy: -11.546
flat angles P-C4'-P energy: -5.713
tors. eta vs tors. theta energy: 12.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 11
Temperature: 2.211111
Total energy: -28.706651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.706651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.706651 (E_RNA)
where:
Base-Base interactions energy: -4.622
where: short stacking energy: -3.808
Base-Backbone interact. energy: -0.652
local terms energy: -23.432718
where:
bonds (distance) C4'-P energy: -10.945
bonds (distance) P-C4' energy: -11.111
flat angles C4'-P-C4' energy: -9.453
flat angles P-C4'-P energy: -4.157
tors. eta vs tors. theta energy: 12.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 2.222222
Total energy: -43.542397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.542397 (E_RNA)
where:
Base-Base interactions energy: -9.077
where: short stacking energy: -6.496
Base-Backbone interact. energy: 0.142
local terms energy: -34.607334
where:
bonds (distance) C4'-P energy: -11.648
bonds (distance) P-C4' energy: -10.241
flat angles C4'-P-C4' energy: -13.319
flat angles P-C4'-P energy: -7.457
tors. eta vs tors. theta energy: 8.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 2.233333
Total energy: -31.877827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.877827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.877827 (E_RNA)
where:
Base-Base interactions energy: -7.122
where: short stacking energy: -6.590
Base-Backbone interact. energy: 0.167
local terms energy: -24.922514
where:
bonds (distance) C4'-P energy: -9.021
bonds (distance) P-C4' energy: -8.738
flat angles C4'-P-C4' energy: -9.155
flat angles P-C4'-P energy: -4.323
tors. eta vs tors. theta energy: 6.315
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 2.244444
Total energy: -32.514157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.514157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.514157 (E_RNA)
where:
Base-Base interactions energy: -2.879
where: short stacking energy: -2.110
Base-Backbone interact. energy: 0.716
local terms energy: -30.351096
where:
bonds (distance) C4'-P energy: -12.780
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -11.107
flat angles P-C4'-P energy: -0.034
tors. eta vs tors. theta energy: 8.307
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 11
Temperature: 2.255556
Total energy: -25.459945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.459945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.459945 (E_RNA)
where:
Base-Base interactions energy: -5.073
where: short stacking energy: -2.650
Base-Backbone interact. energy: 1.810
local terms energy: -22.196942
where:
bonds (distance) C4'-P energy: -13.881
bonds (distance) P-C4' energy: -7.708
flat angles C4'-P-C4' energy: -1.507
flat angles P-C4'-P energy: -6.372
tors. eta vs tors. theta energy: 7.271
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 11
Temperature: 2.266667
Total energy: -24.221244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.221244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.221244 (E_RNA)
where:
Base-Base interactions energy: -3.690
where: short stacking energy: -1.553
Base-Backbone interact. energy: 2.202
local terms energy: -22.733195
where:
bonds (distance) C4'-P energy: -5.793
bonds (distance) P-C4' energy: -15.501
flat angles C4'-P-C4' energy: -7.285
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: 12.075
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 11
Temperature: 2.277778
Total energy: -41.597183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.597183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.597183 (E_RNA)
where:
Base-Base interactions energy: -5.837
where: short stacking energy: -4.323
Base-Backbone interact. energy: -0.755
local terms energy: -35.005379
where:
bonds (distance) C4'-P energy: -16.381
bonds (distance) P-C4' energy: -9.051
flat angles C4'-P-C4' energy: -9.781
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: 5.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 11
Temperature: 2.288889
Total energy: -27.869683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.869683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.869683 (E_RNA)
where:
Base-Base interactions energy: -4.906
where: short stacking energy: -4.290
Base-Backbone interact. energy: -0.210
local terms energy: -22.753563
where:
bonds (distance) C4'-P energy: -9.584
bonds (distance) P-C4' energy: -16.134
flat angles C4'-P-C4' energy: -8.932
flat angles P-C4'-P energy: 2.421
tors. eta vs tors. theta energy: 9.476
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 11
Temperature: 2.300000
Total energy: -27.181199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.181199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.181199 (E_RNA)
where:
Base-Base interactions energy: -11.572
where: short stacking energy: -5.991
Base-Backbone interact. energy: -0.153
local terms energy: -15.456061
where:
bonds (distance) C4'-P energy: -9.739
bonds (distance) P-C4' energy: -8.518
flat angles C4'-P-C4' energy: -5.251
flat angles P-C4'-P energy: -3.182
tors. eta vs tors. theta energy: 11.234
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 12
Temperature: 2.200000
Total energy: -35.944174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.944174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.944174 (E_RNA)
where:
Base-Base interactions energy: -8.888
where: short stacking energy: -6.820
Base-Backbone interact. energy: -0.292
local terms energy: -26.764594
where:
bonds (distance) C4'-P energy: -11.544
bonds (distance) P-C4' energy: -14.512
flat angles C4'-P-C4' energy: -12.034
flat angles P-C4'-P energy: 1.822
tors. eta vs tors. theta energy: 9.503
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 12
Temperature: 2.211111
Total energy: -29.913785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.913785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.913785 (E_RNA)
where:
Base-Base interactions energy: 0.197
where: short stacking energy: 0.197
Base-Backbone interact. energy: 0.401
local terms energy: -30.511479
where:
bonds (distance) C4'-P energy: -11.123
bonds (distance) P-C4' energy: -13.498
flat angles C4'-P-C4' energy: -4.661
flat angles P-C4'-P energy: -9.051
tors. eta vs tors. theta energy: 7.821
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 12
Temperature: 2.222222
Total energy: -29.628572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.628572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.628572 (E_RNA)
where:
Base-Base interactions energy: -5.344
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.495
local terms energy: -23.789822
where:
bonds (distance) C4'-P energy: -8.770
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -5.153
flat angles P-C4'-P energy: -3.022
tors. eta vs tors. theta energy: 12.181
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 12
Temperature: 2.233333
Total energy: -41.905928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.905928 (E_RNA)
where:
Base-Base interactions energy: -3.766
where: short stacking energy: -3.522
Base-Backbone interact. energy: 0.288
local terms energy: -38.427373
where:
bonds (distance) C4'-P energy: -15.387
bonds (distance) P-C4' energy: -19.429
flat angles C4'-P-C4' energy: 3.138
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: 3.139
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 2.244444
Total energy: -30.197813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.197813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.197813 (E_RNA)
where:
Base-Base interactions energy: -4.680
where: short stacking energy: -2.112
Base-Backbone interact. energy: -0.395
local terms energy: -25.122856
where:
bonds (distance) C4'-P energy: -7.811
bonds (distance) P-C4' energy: -10.921
flat angles C4'-P-C4' energy: -9.251
flat angles P-C4'-P energy: -6.664
tors. eta vs tors. theta energy: 9.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 2.255556
Total energy: -27.678646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.678646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.678646 (E_RNA)
where:
Base-Base interactions energy: -7.000
where: short stacking energy: -4.660
Base-Backbone interact. energy: 0.953
local terms energy: -21.631262
where:
bonds (distance) C4'-P energy: -7.228
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -10.709
flat angles P-C4'-P energy: -4.174
tors. eta vs tors. theta energy: 7.831
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 12
Temperature: 2.266667
Total energy: -23.173110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.173110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.173110 (E_RNA)
where:
Base-Base interactions energy: -3.371
where: short stacking energy: -0.846
Base-Backbone interact. energy: -0.702
local terms energy: -19.099902
where:
bonds (distance) C4'-P energy: -6.109
bonds (distance) P-C4' energy: -11.380
flat angles C4'-P-C4' energy: -9.491
flat angles P-C4'-P energy: -5.344
tors. eta vs tors. theta energy: 13.224
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 12
Temperature: 2.277778
Total energy: -25.662630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.662630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.662630 (E_RNA)
where:
Base-Base interactions energy: -7.114
where: short stacking energy: -4.590
Base-Backbone interact. energy: -0.627
local terms energy: -17.920916
where:
bonds (distance) C4'-P energy: -11.719
bonds (distance) P-C4' energy: -10.181
flat angles C4'-P-C4' energy: -5.449
flat angles P-C4'-P energy: 2.562
tors. eta vs tors. theta energy: 6.865
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 12
Temperature: 2.288889
Total energy: -31.014813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.014813 (E_RNA)
where:
Base-Base interactions energy: -7.762
where: short stacking energy: -7.762
Base-Backbone interact. energy: -0.262
local terms energy: -22.990328
where:
bonds (distance) C4'-P energy: -11.230
bonds (distance) P-C4' energy: -8.953
flat angles C4'-P-C4' energy: -2.979
flat angles P-C4'-P energy: -4.061
tors. eta vs tors. theta energy: 4.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 12
Temperature: 2.300000
Total energy: -32.861541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.861541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.861541 (E_RNA)
where:
Base-Base interactions energy: -13.696
where: short stacking energy: -14.596
Base-Backbone interact. energy: -0.616
local terms energy: -18.549528
where:
bonds (distance) C4'-P energy: -4.006
bonds (distance) P-C4' energy: -9.617
flat angles C4'-P-C4' energy: -9.763
flat angles P-C4'-P energy: 4.111
tors. eta vs tors. theta energy: 0.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 13
Temperature: 2.200000
Total energy: -32.642670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.642670 (E_RNA)
where:
Base-Base interactions energy: -9.177
where: short stacking energy: -9.315
Base-Backbone interact. energy: -0.303
local terms energy: -23.162633
where:
bonds (distance) C4'-P energy: -11.589
bonds (distance) P-C4' energy: -12.263
flat angles C4'-P-C4' energy: -0.618
flat angles P-C4'-P energy: -4.876
tors. eta vs tors. theta energy: 6.184
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 13
Temperature: 2.211111
Total energy: -30.996865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.996865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.996865 (E_RNA)
where:
Base-Base interactions energy: -5.522
where: short stacking energy: -4.325
Base-Backbone interact. energy: 0.888
local terms energy: -26.362899
where:
bonds (distance) C4'-P energy: -10.742
bonds (distance) P-C4' energy: -13.979
flat angles C4'-P-C4' energy: -12.248
flat angles P-C4'-P energy: -0.324
tors. eta vs tors. theta energy: 10.930
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 13
Temperature: 2.222222
Total energy: -34.672221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.672221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.672221 (E_RNA)
where:
Base-Base interactions energy: -8.260
where: short stacking energy: -7.867
Base-Backbone interact. energy: -0.220
local terms energy: -26.192789
where:
bonds (distance) C4'-P energy: -12.894
bonds (distance) P-C4' energy: -5.569
flat angles C4'-P-C4' energy: -5.012
flat angles P-C4'-P energy: -7.459
tors. eta vs tors. theta energy: 4.741
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 2.233333
Total energy: -43.707327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.707327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.707327 (E_RNA)
where:
Base-Base interactions energy: -8.214
where: short stacking energy: -7.448
Base-Backbone interact. energy: -0.121
local terms energy: -35.372023
where:
bonds (distance) C4'-P energy: -13.137
bonds (distance) P-C4' energy: -12.602
flat angles C4'-P-C4' energy: -12.163
flat angles P-C4'-P energy: -4.112
tors. eta vs tors. theta energy: 6.642
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 13
Temperature: 2.244444
Total energy: -34.944156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.944156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.944156 (E_RNA)
where:
Base-Base interactions energy: -5.976
where: short stacking energy: -3.768
Base-Backbone interact. energy: 1.692
local terms energy: -30.660699
where:
bonds (distance) C4'-P energy: -12.575
bonds (distance) P-C4' energy: -11.616
flat angles C4'-P-C4' energy: -7.578
flat angles P-C4'-P energy: -6.733
tors. eta vs tors. theta energy: 7.843
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 13
Temperature: 2.255556
Total energy: -35.773775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.773775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.773775 (E_RNA)
where:
Base-Base interactions energy: -8.764
where: short stacking energy: -8.745
Base-Backbone interact. energy: -0.510
local terms energy: -26.499134
where:
bonds (distance) C4'-P energy: -7.648
bonds (distance) P-C4' energy: -17.424
flat angles C4'-P-C4' energy: -11.620
flat angles P-C4'-P energy: 2.980
tors. eta vs tors. theta energy: 7.215
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 2.266667
Total energy: -35.096548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.096548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.096548 (E_RNA)
where:
Base-Base interactions energy: -2.879
where: short stacking energy: -1.045
Base-Backbone interact. energy: -0.224
local terms energy: -31.993751
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -12.935
flat angles C4'-P-C4' energy: -6.201
flat angles P-C4'-P energy: -10.237
tors. eta vs tors. theta energy: 8.678
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 2.277778
Total energy: -31.764667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.764667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.764667 (E_RNA)
where:
Base-Base interactions energy: -3.731
where: short stacking energy: -3.604
Base-Backbone interact. energy: -0.313
local terms energy: -27.720914
where:
bonds (distance) C4'-P energy: -14.952
bonds (distance) P-C4' energy: -3.114
flat angles C4'-P-C4' energy: -11.129
flat angles P-C4'-P energy: -4.080
tors. eta vs tors. theta energy: 5.555
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 13
Temperature: 2.288889
Total energy: -31.859099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.859099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.859099 (E_RNA)
where:
Base-Base interactions energy: -2.520
where: short stacking energy: -2.389
Base-Backbone interact. energy: -0.221
local terms energy: -29.117661
where:
bonds (distance) C4'-P energy: -15.784
bonds (distance) P-C4' energy: -10.320
flat angles C4'-P-C4' energy: -10.684
flat angles P-C4'-P energy: 0.714
tors. eta vs tors. theta energy: 6.957
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 13
Temperature: 2.300000
Total energy: -36.842387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.842387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.842387 (E_RNA)
where:
Base-Base interactions energy: 0.905
where: short stacking energy: -1.295
Base-Backbone interact. energy: 0.299
local terms energy: -38.046189
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -10.503
flat angles C4'-P-C4' energy: -10.463
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: 9.096
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 14
Temperature: 2.200000
Total energy: -28.853142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.853142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.853142 (E_RNA)
where:
Base-Base interactions energy: -6.754
where: short stacking energy: -6.446
Base-Backbone interact. energy: 0.003
local terms energy: -22.102150
where:
bonds (distance) C4'-P energy: -13.204
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -0.428
flat angles P-C4'-P energy: -3.242
tors. eta vs tors. theta energy: 10.299
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 14
Temperature: 2.211111
Total energy: -26.460006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.460006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.460006 (E_RNA)
where:
Base-Base interactions energy: -6.144
where: short stacking energy: -5.782
Base-Backbone interact. energy: -1.033
local terms energy: -19.283184
where:
bonds (distance) C4'-P energy: -9.393
bonds (distance) P-C4' energy: -14.555
flat angles C4'-P-C4' energy: -1.251
flat angles P-C4'-P energy: 3.297
tors. eta vs tors. theta energy: 2.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 14
Temperature: 2.222222
Total energy: -30.661958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.661958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.661958 (E_RNA)
where:
Base-Base interactions energy: -7.894
where: short stacking energy: -8.494
Base-Backbone interact. energy: 2.214
local terms energy: -24.981650
where:
bonds (distance) C4'-P energy: -7.503
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -6.369
flat angles P-C4'-P energy: -1.186
tors. eta vs tors. theta energy: 7.563
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 14
Temperature: 2.233333
Total energy: -34.818997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.818997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.818997 (E_RNA)
where:
Base-Base interactions energy: -5.940
where: short stacking energy: -4.868
Base-Backbone interact. energy: 0.259
local terms energy: -29.138653
where:
bonds (distance) C4'-P energy: -2.846
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -5.959
flat angles P-C4'-P energy: -6.605
tors. eta vs tors. theta energy: 2.854
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 14
Temperature: 2.244444
Total energy: -32.777640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.777640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.777640 (E_RNA)
where:
Base-Base interactions energy: -10.365
where: short stacking energy: -10.363
Base-Backbone interact. energy: 0.383
local terms energy: -22.795879
where:
bonds (distance) C4'-P energy: -8.853
bonds (distance) P-C4' energy: -3.156
flat angles C4'-P-C4' energy: -15.654
flat angles P-C4'-P energy: -4.990
tors. eta vs tors. theta energy: 9.857
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 14
Temperature: 2.255556
Total energy: -35.250846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.250846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.250846 (E_RNA)
where:
Base-Base interactions energy: -5.879
where: short stacking energy: -5.879
Base-Backbone interact. energy: -0.305
local terms energy: -29.067394
where:
bonds (distance) C4'-P energy: -6.759
bonds (distance) P-C4' energy: -11.896
flat angles C4'-P-C4' energy: -14.683
flat angles P-C4'-P energy: -5.678
tors. eta vs tors. theta energy: 9.948
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 2.266667
Total energy: -34.924636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.924636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.924636 (E_RNA)
where:
Base-Base interactions energy: -5.590
where: short stacking energy: -0.834
Base-Backbone interact. energy: -0.374
local terms energy: -28.959809
where:
bonds (distance) C4'-P energy: -10.757
bonds (distance) P-C4' energy: -13.407
flat angles C4'-P-C4' energy: -11.389
flat angles P-C4'-P energy: -1.489
tors. eta vs tors. theta energy: 8.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 14
Temperature: 2.277778
Total energy: -30.892700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.892700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.892700 (E_RNA)
where:
Base-Base interactions energy: -5.085
where: short stacking energy: -5.085
Base-Backbone interact. energy: 0.063
local terms energy: -25.870217
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -9.455
flat angles C4'-P-C4' energy: -2.460
flat angles P-C4'-P energy: -7.150
tors. eta vs tors. theta energy: 8.846
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 14
Temperature: 2.288889
Total energy: -21.641229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.641229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -21.641229 (E_RNA)
where:
Base-Base interactions energy: -1.900
where: short stacking energy: -1.849
Base-Backbone interact. energy: -0.319
local terms energy: -19.421865
where:
bonds (distance) C4'-P energy: -5.180
bonds (distance) P-C4' energy: -14.389
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: 0.432
tors. eta vs tors. theta energy: 7.948
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 14
Temperature: 2.300000
Total energy: -33.973915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.973915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.973915 (E_RNA)
where:
Base-Base interactions energy: -10.271
where: short stacking energy: -9.392
Base-Backbone interact. energy: 3.053
local terms energy: -26.756367
where:
bonds (distance) C4'-P energy: -7.654
bonds (distance) P-C4' energy: -11.379
flat angles C4'-P-C4' energy: -7.145
flat angles P-C4'-P energy: -8.163
tors. eta vs tors. theta energy: 7.585
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 15
Temperature: 2.200000
Total energy: -32.397320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.397320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.397320 (E_RNA)
where:
Base-Base interactions energy: -13.552
where: short stacking energy: -12.334
Base-Backbone interact. energy: -0.333
local terms energy: -18.512872
where:
bonds (distance) C4'-P energy: -1.707
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.112
flat angles P-C4'-P energy: -8.227
tors. eta vs tors. theta energy: 6.704
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 15
Temperature: 2.211111
Total energy: -35.938720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.938720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.938720 (E_RNA)
where:
Base-Base interactions energy: -11.374
where: short stacking energy: -9.437
Base-Backbone interact. energy: 1.334
local terms energy: -25.899426
where:
bonds (distance) C4'-P energy: -8.099
bonds (distance) P-C4' energy: -7.966
flat angles C4'-P-C4' energy: -12.047
flat angles P-C4'-P energy: -5.159
tors. eta vs tors. theta energy: 7.371
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 15
Temperature: 2.222222
Total energy: -37.908702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.908702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.908702 (E_RNA)
where:
Base-Base interactions energy: -11.510
where: short stacking energy: -11.006
Base-Backbone interact. energy: 0.276
local terms energy: -26.673810
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -13.014
flat angles C4'-P-C4' energy: -7.879
flat angles P-C4'-P energy: -0.146
tors. eta vs tors. theta energy: 8.327
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 15
Temperature: 2.233333
Total energy: -34.626436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.626436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.626436 (E_RNA)
where:
Base-Base interactions energy: -8.728
where: short stacking energy: -5.667
Base-Backbone interact. energy: -0.361
local terms energy: -25.537950
where:
bonds (distance) C4'-P energy: -11.760
bonds (distance) P-C4' energy: -6.624
flat angles C4'-P-C4' energy: -2.969
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: 6.007
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 15
Temperature: 2.244444
Total energy: -28.724526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.724526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.724526 (E_RNA)
where:
Base-Base interactions energy: -6.040
where: short stacking energy: -5.309
Base-Backbone interact. energy: 0.253
local terms energy: -22.937678
where:
bonds (distance) C4'-P energy: -10.117
bonds (distance) P-C4' energy: -16.289
flat angles C4'-P-C4' energy: -0.082
flat angles P-C4'-P energy: -2.318
tors. eta vs tors. theta energy: 5.867
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 15
Temperature: 2.255556
Total energy: -26.198244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.198244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.198244 (E_RNA)
where:
Base-Base interactions energy: -2.868
where: short stacking energy: -2.365
Base-Backbone interact. energy: -0.353
local terms energy: -22.977358
where:
bonds (distance) C4'-P energy: -9.015
bonds (distance) P-C4' energy: -11.186
flat angles C4'-P-C4' energy: -3.622
flat angles P-C4'-P energy: -7.121
tors. eta vs tors. theta energy: 7.966
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 15
Temperature: 2.266667
Total energy: -29.332884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.332884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.332884 (E_RNA)
where:
Base-Base interactions energy: -9.567
where: short stacking energy: -7.131
Base-Backbone interact. energy: 3.622
local terms energy: -23.388418
where:
bonds (distance) C4'-P energy: -13.106
bonds (distance) P-C4' energy: -11.779
flat angles C4'-P-C4' energy: -0.465
flat angles P-C4'-P energy: -1.178
tors. eta vs tors. theta energy: 3.138
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 15
Temperature: 2.277778
Total energy: -33.297781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.297781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.297781 (E_RNA)
where:
Base-Base interactions energy: -4.219
where: short stacking energy: 0.585
Base-Backbone interact. energy: -0.357
local terms energy: -28.721797
where:
bonds (distance) C4'-P energy: -9.130
bonds (distance) P-C4' energy: -12.716
flat angles C4'-P-C4' energy: -13.485
flat angles P-C4'-P energy: -2.373
tors. eta vs tors. theta energy: 8.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 15
Temperature: 2.288889
Total energy: -29.537213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.537213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.537213 (E_RNA)
where:
Base-Base interactions energy: 0.560
where: short stacking energy: -2.108
Base-Backbone interact. energy: -0.734
local terms energy: -29.363709
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -6.781
flat angles P-C4'-P energy: -5.094
tors. eta vs tors. theta energy: 11.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 15
Temperature: 2.300000
Total energy: -37.586083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.586083 (E_RNA)
where:
Base-Base interactions energy: -3.633
where: short stacking energy: -3.470
Base-Backbone interact. energy: -0.247
local terms energy: -33.705666
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -11.775
flat angles C4'-P-C4' energy: -8.277
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: 5.926
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 16
Temperature: 2.200000
Total energy: -31.792609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.792609 (E_RNA)
where:
Base-Base interactions energy: -4.504
where: short stacking energy: -3.434
Base-Backbone interact. energy: -0.649
local terms energy: -26.639393
where:
bonds (distance) C4'-P energy: -13.511
bonds (distance) P-C4' energy: -14.343
flat angles C4'-P-C4' energy: 1.523
flat angles P-C4'-P energy: -7.430
tors. eta vs tors. theta energy: 7.121
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 16
Temperature: 2.211111
Total energy: -40.643326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.643326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.643326 (E_RNA)
where:
Base-Base interactions energy: -6.546
where: short stacking energy: -6.546
Base-Backbone interact. energy: -0.098
local terms energy: -33.998707
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -14.739
flat angles C4'-P-C4' energy: -5.955
flat angles P-C4'-P energy: -9.633
tors. eta vs tors. theta energy: 9.002
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 16
Temperature: 2.222222
Total energy: -38.650927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.650927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.650927 (E_RNA)
where:
Base-Base interactions energy: -2.387
where: short stacking energy: -2.072
Base-Backbone interact. energy: -0.797
local terms energy: -35.467635
where:
bonds (distance) C4'-P energy: -10.964
bonds (distance) P-C4' energy: -13.088
flat angles C4'-P-C4' energy: -7.411
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: 6.275
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 16
Temperature: 2.233333
Total energy: -29.150654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.150654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.150654 (E_RNA)
where:
Base-Base interactions energy: -3.576
where: short stacking energy: -2.570
Base-Backbone interact. energy: -0.550
local terms energy: -25.024324
where:
bonds (distance) C4'-P energy: -11.299
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -11.245
flat angles P-C4'-P energy: 3.825
tors. eta vs tors. theta energy: 8.514
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 16
Temperature: 2.244444
Total energy: -38.621972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.621972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.621972 (E_RNA)
where:
Base-Base interactions energy: -4.119
where: short stacking energy: -3.800
Base-Backbone interact. energy: -0.368
local terms energy: -34.134985
where:
bonds (distance) C4'-P energy: -15.354
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -5.895
flat angles P-C4'-P energy: -3.056
tors. eta vs tors. theta energy: 9.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 2.255556
Total energy: -32.033433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.033433 (E_RNA)
where:
Base-Base interactions energy: 0.542
where: short stacking energy: 0.000
Base-Backbone interact. energy: 7.504
local terms energy: -40.079940
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -12.272
flat angles C4'-P-C4' energy: -13.928
flat angles P-C4'-P energy: -8.874
tors. eta vs tors. theta energy: 11.504
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 2.266667
Total energy: -27.122873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.122873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.122873 (E_RNA)
where:
Base-Base interactions energy: -2.502
where: short stacking energy: -1.880
Base-Backbone interact. energy: -0.156
local terms energy: -24.464015
where:
bonds (distance) C4'-P energy: -16.305
bonds (distance) P-C4' energy: -11.878
flat angles C4'-P-C4' energy: -2.587
flat angles P-C4'-P energy: -3.528
tors. eta vs tors. theta energy: 9.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 16
Temperature: 2.277778
Total energy: -27.035650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.035650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.035650 (E_RNA)
where:
Base-Base interactions energy: -2.241
where: short stacking energy: 0.000
Base-Backbone interact. energy: 7.024
local terms energy: -31.817856
where:
bonds (distance) C4'-P energy: -14.537
bonds (distance) P-C4' energy: -9.531
flat angles C4'-P-C4' energy: -1.674
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: 3.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 16
Temperature: 2.288889
Total energy: -31.158955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.158955 (E_RNA)
where:
Base-Base interactions energy: -6.152
where: short stacking energy: -6.152
Base-Backbone interact. energy: -0.205
local terms energy: -24.802442
where:
bonds (distance) C4'-P energy: -6.447
bonds (distance) P-C4' energy: -12.485
flat angles C4'-P-C4' energy: -9.075
flat angles P-C4'-P energy: -1.237
tors. eta vs tors. theta energy: 4.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 16
Temperature: 2.300000
Total energy: -25.518243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.518243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.518243 (E_RNA)
where:
Base-Base interactions energy: -9.690
where: short stacking energy: -7.065
Base-Backbone interact. energy: 0.359
local terms energy: -16.186769
where:
bonds (distance) C4'-P energy: -11.248
bonds (distance) P-C4' energy: -4.930
flat angles C4'-P-C4' energy: -1.303
flat angles P-C4'-P energy: -3.658
tors. eta vs tors. theta energy: 4.952
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 17
Temperature: 2.200000
Total energy: -33.452531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.452531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.452531 (E_RNA)
where:
Base-Base interactions energy: -4.766
where: short stacking energy: -3.400
Base-Backbone interact. energy: -0.271
local terms energy: -28.415197
where:
bonds (distance) C4'-P energy: -8.422
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -5.217
flat angles P-C4'-P energy: -1.932
tors. eta vs tors. theta energy: 2.971
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 17
Temperature: 2.211111
Total energy: -27.895315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.895315 (E_RNA)
where:
Base-Base interactions energy: -3.102
where: short stacking energy: -0.925
Base-Backbone interact. energy: 0.196
local terms energy: -24.989991
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -9.288
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -2.223
tors. eta vs tors. theta energy: 13.990
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 17
Temperature: 2.222222
Total energy: -35.172797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.172797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.172797 (E_RNA)
where:
Base-Base interactions energy: -10.046
where: short stacking energy: -10.595
Base-Backbone interact. energy: -0.175
local terms energy: -24.951985
where:
bonds (distance) C4'-P energy: -4.415
bonds (distance) P-C4' energy: -13.993
flat angles C4'-P-C4' energy: -8.751
flat angles P-C4'-P energy: -5.644
tors. eta vs tors. theta energy: 7.851
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 17
Temperature: 2.233333
Total energy: -33.831074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.831074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.831074 (E_RNA)
where:
Base-Base interactions energy: -5.551
where: short stacking energy: -3.758
Base-Backbone interact. energy: -0.796
local terms energy: -27.484236
where:
bonds (distance) C4'-P energy: -4.336
bonds (distance) P-C4' energy: -19.147
flat angles C4'-P-C4' energy: -5.812
flat angles P-C4'-P energy: -7.462
tors. eta vs tors. theta energy: 9.273
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 17
Temperature: 2.244444
Total energy: -38.315831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.315831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.315831 (E_RNA)
where:
Base-Base interactions energy: -11.507
where: short stacking energy: -9.824
Base-Backbone interact. energy: 1.032
local terms energy: -27.841163
where:
bonds (distance) C4'-P energy: -7.829
bonds (distance) P-C4' energy: -9.862
flat angles C4'-P-C4' energy: -5.959
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: 5.347
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 2.255556
Total energy: -27.815285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.815285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.815285 (E_RNA)
where:
Base-Base interactions energy: -6.976
where: short stacking energy: -6.189
Base-Backbone interact. energy: -0.334
local terms energy: -20.505073
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -1.185
flat angles P-C4'-P energy: -4.369
tors. eta vs tors. theta energy: 5.280
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 17
Temperature: 2.266667
Total energy: -35.106886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.106886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.106886 (E_RNA)
where:
Base-Base interactions energy: -9.882
where: short stacking energy: -9.507
Base-Backbone interact. energy: -0.225
local terms energy: -25.000334
where:
bonds (distance) C4'-P energy: -9.067
bonds (distance) P-C4' energy: -9.663
flat angles C4'-P-C4' energy: -10.126
flat angles P-C4'-P energy: -3.991
tors. eta vs tors. theta energy: 7.847
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 17
Temperature: 2.277778
Total energy: -29.723351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.723351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.723351 (E_RNA)
where:
Base-Base interactions energy: -1.254
where: short stacking energy: -1.648
Base-Backbone interact. energy: -0.273
local terms energy: -28.196617
where:
bonds (distance) C4'-P energy: -10.605
bonds (distance) P-C4' energy: -10.457
flat angles C4'-P-C4' energy: -6.074
flat angles P-C4'-P energy: -9.232
tors. eta vs tors. theta energy: 8.170
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 17
Temperature: 2.288889
Total energy: -38.951188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.951188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.951188 (E_RNA)
where:
Base-Base interactions energy: -12.933
where: short stacking energy: -9.251
Base-Backbone interact. energy: 0.853
local terms energy: -26.871161
where:
bonds (distance) C4'-P energy: -9.310
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -10.552
flat angles P-C4'-P energy: -3.983
tors. eta vs tors. theta energy: 13.591
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 17
Temperature: 2.300000
Total energy: -37.242349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.242349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.242349 (E_RNA)
where:
Base-Base interactions energy: -6.031
where: short stacking energy: -5.029
Base-Backbone interact. energy: 1.863
local terms energy: -33.073399
where:
bonds (distance) C4'-P energy: -11.117
bonds (distance) P-C4' energy: -13.346
flat angles C4'-P-C4' energy: -11.101
flat angles P-C4'-P energy: -4.041
tors. eta vs tors. theta energy: 6.532
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 18
Temperature: 2.200000
Total energy: -31.764897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.764897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.764897 (E_RNA)
where:
Base-Base interactions energy: -4.556
where: short stacking energy: -3.905
Base-Backbone interact. energy: -0.123
local terms energy: -27.085385
where:
bonds (distance) C4'-P energy: -10.145
bonds (distance) P-C4' energy: -6.300
flat angles C4'-P-C4' energy: -10.448
flat angles P-C4'-P energy: -9.075
tors. eta vs tors. theta energy: 8.881
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 2.211111
Total energy: -32.447898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.447898 (E_RNA)
where:
Base-Base interactions energy: -0.653
where: short stacking energy: -0.182
Base-Backbone interact. energy: -0.180
local terms energy: -31.615184
where:
bonds (distance) C4'-P energy: -9.376
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -5.294
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: 9.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 18
Temperature: 2.222222
Total energy: -27.941738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.941738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.941738 (E_RNA)
where:
Base-Base interactions energy: -2.893
where: short stacking energy: -0.927
Base-Backbone interact. energy: -0.188
local terms energy: -24.861147
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -12.044
flat angles C4'-P-C4' energy: -11.491
flat angles P-C4'-P energy: 4.328
tors. eta vs tors. theta energy: 6.350
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 2.233333
Total energy: -27.429990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.429990 (E_RNA)
where:
Base-Base interactions energy: -8.183
where: short stacking energy: -8.183
Base-Backbone interact. energy: -0.536
local terms energy: -18.710812
where:
bonds (distance) C4'-P energy: -11.901
bonds (distance) P-C4' energy: -8.932
flat angles C4'-P-C4' energy: -0.223
flat angles P-C4'-P energy: -5.643
tors. eta vs tors. theta energy: 7.988
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 18
Temperature: 2.244444
Total energy: -31.535523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.535523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.535523 (E_RNA)
where:
Base-Base interactions energy: -3.125
where: short stacking energy: -2.822
Base-Backbone interact. energy: -0.029
local terms energy: -28.381538
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -3.128
flat angles P-C4'-P energy: 0.558
tors. eta vs tors. theta energy: 10.490
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 18
Temperature: 2.255556
Total energy: -33.033902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.033902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.033902 (E_RNA)
where:
Base-Base interactions energy: -8.720
where: short stacking energy: -9.220
Base-Backbone interact. energy: 1.051
local terms energy: -25.365425
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -7.436
flat angles C4'-P-C4' energy: -7.983
flat angles P-C4'-P energy: -0.083
tors. eta vs tors. theta energy: 1.271
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 18
Temperature: 2.266667
Total energy: -30.588459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.588459 (E_RNA)
where:
Base-Base interactions energy: -13.466
where: short stacking energy: -13.466
Base-Backbone interact. energy: -0.326
local terms energy: -16.796398
where:
bonds (distance) C4'-P energy: -5.900
bonds (distance) P-C4' energy: -12.719
flat angles C4'-P-C4' energy: -7.190
flat angles P-C4'-P energy: 3.209
tors. eta vs tors. theta energy: 5.803
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 18
Temperature: 2.277778
Total energy: -31.516691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.516691 (E_RNA)
where:
Base-Base interactions energy: -1.374
where: short stacking energy: -1.374
Base-Backbone interact. energy: -0.261
local terms energy: -29.881268
where:
bonds (distance) C4'-P energy: -10.998
bonds (distance) P-C4' energy: -12.035
flat angles C4'-P-C4' energy: -10.055
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: 12.240
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 18
Temperature: 2.288889
Total energy: -34.028177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.028177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.028177 (E_RNA)
where:
Base-Base interactions energy: -6.422
where: short stacking energy: -7.399
Base-Backbone interact. energy: -1.069
local terms energy: -26.537429
where:
bonds (distance) C4'-P energy: -8.306
bonds (distance) P-C4' energy: -8.357
flat angles C4'-P-C4' energy: -8.851
flat angles P-C4'-P energy: -8.409
tors. eta vs tors. theta energy: 7.386
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 18
Temperature: 2.300000
Total energy: -30.496488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.496488 (E_RNA)
where:
Base-Base interactions energy: -10.491
where: short stacking energy: -9.763
Base-Backbone interact. energy: 0.491
local terms energy: -20.496520
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -9.889
flat angles C4'-P-C4' energy: -7.937
flat angles P-C4'-P energy: 1.906
tors. eta vs tors. theta energy: 10.933
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 19
Temperature: 2.200000
Total energy: -33.045847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.045847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.045847 (E_RNA)
where:
Base-Base interactions energy: -6.138
where: short stacking energy: -5.115
Base-Backbone interact. energy: -0.285
local terms energy: -26.622362
where:
bonds (distance) C4'-P energy: -8.662
bonds (distance) P-C4' energy: -7.381
flat angles C4'-P-C4' energy: -7.242
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: 1.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 2.211111
Total energy: -27.925607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.925607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.925607 (E_RNA)
where:
Base-Base interactions energy: -6.264
where: short stacking energy: -6.039
Base-Backbone interact. energy: -1.297
local terms energy: -20.364242
where:
bonds (distance) C4'-P energy: -8.163
bonds (distance) P-C4' energy: -13.356
flat angles C4'-P-C4' energy: -6.245
flat angles P-C4'-P energy: -2.656
tors. eta vs tors. theta energy: 10.056
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 19
Temperature: 2.222222
Total energy: -31.049890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.049890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.049890 (E_RNA)
where:
Base-Base interactions energy: -8.064
where: short stacking energy: -7.864
Base-Backbone interact. energy: -0.071
local terms energy: -22.914697
where:
bonds (distance) C4'-P energy: -13.759
bonds (distance) P-C4' energy: -7.328
flat angles C4'-P-C4' energy: -5.729
flat angles P-C4'-P energy: -2.030
tors. eta vs tors. theta energy: 5.933
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 19
Temperature: 2.233333
Total energy: -35.377880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.377880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.377880 (E_RNA)
where:
Base-Base interactions energy: -5.219
where: short stacking energy: -1.929
Base-Backbone interact. energy: -0.473
local terms energy: -29.686477
where:
bonds (distance) C4'-P energy: -9.255
bonds (distance) P-C4' energy: -10.239
flat angles C4'-P-C4' energy: -10.023
flat angles P-C4'-P energy: -8.869
tors. eta vs tors. theta energy: 8.699
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 19
Temperature: 2.244444
Total energy: -30.825520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.825520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.825520 (E_RNA)
where:
Base-Base interactions energy: -7.000
where: short stacking energy: -6.311
Base-Backbone interact. energy: 1.777
local terms energy: -25.602840
where:
bonds (distance) C4'-P energy: -11.668
bonds (distance) P-C4' energy: 1.825
flat angles C4'-P-C4' energy: -14.263
flat angles P-C4'-P energy: -7.859
tors. eta vs tors. theta energy: 6.361
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 19
Temperature: 2.255556
Total energy: -37.604934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.604934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.604934 (E_RNA)
where:
Base-Base interactions energy: -11.379
where: short stacking energy: -11.379
Base-Backbone interact. energy: 0.295
local terms energy: -26.521143
where:
bonds (distance) C4'-P energy: -10.867
bonds (distance) P-C4' energy: -10.258
flat angles C4'-P-C4' energy: -3.318
flat angles P-C4'-P energy: -7.537
tors. eta vs tors. theta energy: 5.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 2.266667
Total energy: -26.592062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.592062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.592062 (E_RNA)
where:
Base-Base interactions energy: -4.523
where: short stacking energy: -4.429
Base-Backbone interact. energy: -0.461
local terms energy: -21.607646
where:
bonds (distance) C4'-P energy: -13.379
bonds (distance) P-C4' energy: -4.877
flat angles C4'-P-C4' energy: -8.781
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: 12.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 19
Temperature: 2.277778
Total energy: -28.839536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.839536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.839536 (E_RNA)
where:
Base-Base interactions energy: -7.507
where: short stacking energy: -6.973
Base-Backbone interact. energy: -0.151
local terms energy: -21.181092
where:
bonds (distance) C4'-P energy: -9.415
bonds (distance) P-C4' energy: -13.550
flat angles C4'-P-C4' energy: -4.178
flat angles P-C4'-P energy: -0.922
tors. eta vs tors. theta energy: 6.884
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 19
Temperature: 2.288889
Total energy: -24.260295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.260295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.260295 (E_RNA)
where:
Base-Base interactions energy: -1.993
where: short stacking energy: -1.993
Base-Backbone interact. energy: 0.610
local terms energy: -22.876844
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -12.833
flat angles C4'-P-C4' energy: -5.810
flat angles P-C4'-P energy: -2.681
tors. eta vs tors. theta energy: 13.822
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 19
Temperature: 2.300000
Total energy: -26.638319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.638319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.638319 (E_RNA)
where:
Base-Base interactions energy: -4.598
where: short stacking energy: -3.949
Base-Backbone interact. energy: -1.131
local terms energy: -20.909271
where:
bonds (distance) C4'-P energy: -13.615
bonds (distance) P-C4' energy: -13.908
flat angles C4'-P-C4' energy: -2.846
flat angles P-C4'-P energy: 2.322
tors. eta vs tors. theta energy: 7.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 2.200000
Total energy: -34.074293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.074293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.074293 (E_RNA)
where:
Base-Base interactions energy: -13.257
where: short stacking energy: -12.450
Base-Backbone interact. energy: -0.225
local terms energy: -20.592618
where:
bonds (distance) C4'-P energy: 2.337
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -5.534
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: 5.273
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 2.211111
Total energy: -43.960183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.960183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.960183 (E_RNA)
where:
Base-Base interactions energy: -15.972
where: short stacking energy: -15.972
Base-Backbone interact. energy: 6.368
local terms energy: -34.356119
where:
bonds (distance) C4'-P energy: -11.366
bonds (distance) P-C4' energy: -14.345
flat angles C4'-P-C4' energy: -5.758
flat angles P-C4'-P energy: -5.447
tors. eta vs tors. theta energy: 2.560
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 2.222222
Total energy: -32.389167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.389167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.389167 (E_RNA)
where:
Base-Base interactions energy: -3.268
where: short stacking energy: -1.722
Base-Backbone interact. energy: -0.519
local terms energy: -28.601891
where:
bonds (distance) C4'-P energy: -10.613
bonds (distance) P-C4' energy: -11.496
flat angles C4'-P-C4' energy: -7.405
flat angles P-C4'-P energy: -8.330
tors. eta vs tors. theta energy: 9.242
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 2.233333
Total energy: -21.475722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -21.475722 (E_RNA)
where:
Base-Base interactions energy: -0.593
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.267
local terms energy: -20.615204
where:
bonds (distance) C4'-P energy: -12.536
bonds (distance) P-C4' energy: -13.765
flat angles C4'-P-C4' energy: -4.122
flat angles P-C4'-P energy: -0.084
tors. eta vs tors. theta energy: 9.892
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 20
Temperature: 2.244444
Total energy: -34.293700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.293700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.293700 (E_RNA)
where:
Base-Base interactions energy: -0.759
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.472
local terms energy: -33.062600
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -8.201
flat angles P-C4'-P energy: -8.015
tors. eta vs tors. theta energy: 4.979
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 20
Temperature: 2.255556
Total energy: -35.303337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.303337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.303337 (E_RNA)
where:
Base-Base interactions energy: -1.632
where: short stacking energy: -1.267
Base-Backbone interact. energy: -0.637
local terms energy: -33.034567
where:
bonds (distance) C4'-P energy: -4.707
bonds (distance) P-C4' energy: -12.993
flat angles C4'-P-C4' energy: -11.750
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: 6.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 20
Temperature: 2.266667
Total energy: -38.802834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.802834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.802834 (E_RNA)
where:
Base-Base interactions energy: -7.689
where: short stacking energy: -7.689
Base-Backbone interact. energy: -0.188
local terms energy: -30.925903
where:
bonds (distance) C4'-P energy: -12.247
bonds (distance) P-C4' energy: -10.347
flat angles C4'-P-C4' energy: -1.621
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -1.539
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 2.277778
Total energy: -28.170185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.170185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.170185 (E_RNA)
where:
Base-Base interactions energy: -3.806
where: short stacking energy: -4.724
Base-Backbone interact. energy: 0.698
local terms energy: -25.062608
where:
bonds (distance) C4'-P energy: -2.746
bonds (distance) P-C4' energy: -13.322
flat angles C4'-P-C4' energy: -7.362
flat angles P-C4'-P energy: -10.672
tors. eta vs tors. theta energy: 9.040
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 20
Temperature: 2.288889
Total energy: -34.252225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.252225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.252225 (E_RNA)
where:
Base-Base interactions energy: -7.646
where: short stacking energy: -5.735
Base-Backbone interact. energy: -0.444
local terms energy: -26.162723
where:
bonds (distance) C4'-P energy: -9.547
bonds (distance) P-C4' energy: -13.291
flat angles C4'-P-C4' energy: -8.570
flat angles P-C4'-P energy: -1.110
tors. eta vs tors. theta energy: 6.354
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 20
Temperature: 2.300000
Total energy: -32.581045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.581045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.581045 (E_RNA)
where:
Base-Base interactions energy: -7.585
where: short stacking energy: -3.670
Base-Backbone interact. energy: -0.251
local terms energy: -24.745457
where:
bonds (distance) C4'-P energy: -9.009
bonds (distance) P-C4' energy: -12.061
flat angles C4'-P-C4' energy: -10.746
flat angles P-C4'-P energy: -5.570
tors. eta vs tors. theta energy: 12.641
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 2.200000
Total energy: -22.846102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.846102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.846102 (E_RNA)
where:
Base-Base interactions energy: -6.191
where: short stacking energy: -3.115
Base-Backbone interact. energy: -0.311
local terms energy: -16.344218
where:
bonds (distance) C4'-P energy: -13.607
bonds (distance) P-C4' energy: -15.389
flat angles C4'-P-C4' energy: 6.408
flat angles P-C4'-P energy: -3.276
tors. eta vs tors. theta energy: 9.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 21
Temperature: 2.211111
Total energy: -29.171605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.171605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.171605 (E_RNA)
where:
Base-Base interactions energy: -4.108
where: short stacking energy: -3.801
Base-Backbone interact. energy: 0.207
local terms energy: -25.270615
where:
bonds (distance) C4'-P energy: -5.371
bonds (distance) P-C4' energy: -7.313
flat angles C4'-P-C4' energy: -12.315
flat angles P-C4'-P energy: -5.324
tors. eta vs tors. theta energy: 5.052
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 2.222222
Total energy: -27.437456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.437456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.437456 (E_RNA)
where:
Base-Base interactions energy: -2.231
where: short stacking energy: -2.155
Base-Backbone interact. energy: -0.239
local terms energy: -24.967329
where:
bonds (distance) C4'-P energy: -13.143
bonds (distance) P-C4' energy: -8.460
flat angles C4'-P-C4' energy: -6.321
flat angles P-C4'-P energy: -5.974
tors. eta vs tors. theta energy: 8.931
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 21
Temperature: 2.233333
Total energy: -29.188203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.188203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.188203 (E_RNA)
where:
Base-Base interactions energy: 1.259
where: short stacking energy: -0.093
Base-Backbone interact. energy: -0.603
local terms energy: -29.843296
where:
bonds (distance) C4'-P energy: -6.943
bonds (distance) P-C4' energy: -13.609
flat angles C4'-P-C4' energy: -5.697
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: 6.693
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 21
Temperature: 2.244444
Total energy: -30.166646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.166646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.166646 (E_RNA)
where:
Base-Base interactions energy: -6.265
where: short stacking energy: -5.653
Base-Backbone interact. energy: 1.144
local terms energy: -25.045664
where:
bonds (distance) C4'-P energy: -11.449
bonds (distance) P-C4' energy: -12.882
flat angles C4'-P-C4' energy: -5.993
flat angles P-C4'-P energy: -1.338
tors. eta vs tors. theta energy: 6.616
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 21
Temperature: 2.255556
Total energy: -35.866483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.866483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.866483 (E_RNA)
where:
Base-Base interactions energy: -5.239
where: short stacking energy: -1.653
Base-Backbone interact. energy: -0.328
local terms energy: -30.299756
where:
bonds (distance) C4'-P energy: -11.230
bonds (distance) P-C4' energy: -14.186
flat angles C4'-P-C4' energy: -7.447
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: 9.445
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 2.266667
Total energy: -29.353102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.353102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.353102 (E_RNA)
where:
Base-Base interactions energy: -6.358
where: short stacking energy: -6.642
Base-Backbone interact. energy: -0.529
local terms energy: -22.465673
where:
bonds (distance) C4'-P energy: -7.412
bonds (distance) P-C4' energy: -11.244
flat angles C4'-P-C4' energy: -7.784
flat angles P-C4'-P energy: -3.238
tors. eta vs tors. theta energy: 7.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 2.277778
Total energy: -34.621886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.621886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.621886 (E_RNA)
where:
Base-Base interactions energy: -2.947
where: short stacking energy: -2.409
Base-Backbone interact. energy: 2.966
local terms energy: -34.640769
where:
bonds (distance) C4'-P energy: -11.702
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -10.153
flat angles P-C4'-P energy: -5.019
tors. eta vs tors. theta energy: 10.584
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 2.288889
Total energy: -32.514688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.514688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.514688 (E_RNA)
where:
Base-Base interactions energy: -7.718
where: short stacking energy: -6.448
Base-Backbone interact. energy: 0.037
local terms energy: -24.833799
where:
bonds (distance) C4'-P energy: -9.106
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -7.687
flat angles P-C4'-P energy: -1.066
tors. eta vs tors. theta energy: 10.195
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 21
Temperature: 2.300000
Total energy: -33.470836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.470836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.470836 (E_RNA)
where:
Base-Base interactions energy: -4.571
where: short stacking energy: -3.664
Base-Backbone interact. energy: 0.637
local terms energy: -29.537242
where:
bonds (distance) C4'-P energy: -12.719
bonds (distance) P-C4' energy: -10.366
flat angles C4'-P-C4' energy: -9.911
flat angles P-C4'-P energy: -3.251
tors. eta vs tors. theta energy: 6.708
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 22
Temperature: 2.200000
Total energy: -41.820932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.820932 (E_RNA)
where:
Base-Base interactions energy: -10.647
where: short stacking energy: -11.200
Base-Backbone interact. energy: 0.040
local terms energy: -31.214187
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -11.579
flat angles P-C4'-P energy: 4.682
tors. eta vs tors. theta energy: 5.102
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 22
Temperature: 2.211111
Total energy: -33.126978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.126978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.126978 (E_RNA)
where:
Base-Base interactions energy: -5.056
where: short stacking energy: -4.827
Base-Backbone interact. energy: 2.113
local terms energy: -30.183949
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -10.959
flat angles C4'-P-C4' energy: -2.232
flat angles P-C4'-P energy: -10.322
tors. eta vs tors. theta energy: 7.319
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 22
Temperature: 2.222222
Total energy: -32.175047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.175047 (E_RNA)
where:
Base-Base interactions energy: -8.212
where: short stacking energy: -7.362
Base-Backbone interact. energy: -0.491
local terms energy: -23.472452
where:
bonds (distance) C4'-P energy: -10.560
bonds (distance) P-C4' energy: -14.833
flat angles C4'-P-C4' energy: -3.453
flat angles P-C4'-P energy: -4.226
tors. eta vs tors. theta energy: 9.599
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 22
Temperature: 2.233333
Total energy: -31.128031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.128031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.128031 (E_RNA)
where:
Base-Base interactions energy: -11.321
where: short stacking energy: -8.632
Base-Backbone interact. energy: 0.656
local terms energy: -20.462800
where:
bonds (distance) C4'-P energy: -6.199
bonds (distance) P-C4' energy: -10.519
flat angles C4'-P-C4' energy: -11.741
flat angles P-C4'-P energy: -1.180
tors. eta vs tors. theta energy: 9.176
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 22
Temperature: 2.244444
Total energy: -32.054066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.054066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.054066 (E_RNA)
where:
Base-Base interactions energy: -3.963
where: short stacking energy: -3.401
Base-Backbone interact. energy: -0.541
local terms energy: -27.549631
where:
bonds (distance) C4'-P energy: -15.858
bonds (distance) P-C4' energy: -7.148
flat angles C4'-P-C4' energy: -7.398
flat angles P-C4'-P energy: -2.473
tors. eta vs tors. theta energy: 5.326
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 2.255556
Total energy: -30.988975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.988975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.988975 (E_RNA)
where:
Base-Base interactions energy: -5.091
where: short stacking energy: -5.091
Base-Backbone interact. energy: -0.109
local terms energy: -25.788625
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -8.521
flat angles C4'-P-C4' energy: -11.576
flat angles P-C4'-P energy: 0.192
tors. eta vs tors. theta energy: 7.950
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 22
Temperature: 2.266667
Total energy: -36.067732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.067732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.067732 (E_RNA)
where:
Base-Base interactions energy: -0.667
where: short stacking energy: -0.667
Base-Backbone interact. energy: -0.078
local terms energy: -35.322869
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -11.922
flat angles C4'-P-C4' energy: -9.350
flat angles P-C4'-P energy: -4.073
tors. eta vs tors. theta energy: 8.576
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 22
Temperature: 2.277778
Total energy: -32.322573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.322573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.322573 (E_RNA)
where:
Base-Base interactions energy: -1.501
where: short stacking energy: -0.428
Base-Backbone interact. energy: -0.638
local terms energy: -30.183697
where:
bonds (distance) C4'-P energy: -10.737
bonds (distance) P-C4' energy: -10.575
flat angles C4'-P-C4' energy: -10.084
flat angles P-C4'-P energy: -6.695
tors. eta vs tors. theta energy: 7.907
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 2.288889
Total energy: -32.211272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.211272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.211272 (E_RNA)
where:
Base-Base interactions energy: -5.385
where: short stacking energy: -5.123
Base-Backbone interact. energy: 2.293
local terms energy: -29.119108
where:
bonds (distance) C4'-P energy: -11.483
bonds (distance) P-C4' energy: -10.771
flat angles C4'-P-C4' energy: -8.920
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: 5.909
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 22
Temperature: 2.300000
Total energy: -19.935445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -19.935445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -19.935445 (E_RNA)
where:
Base-Base interactions energy: -5.655
where: short stacking energy: -4.343
Base-Backbone interact. energy: 0.428
local terms energy: -14.708903
where:
bonds (distance) C4'-P energy: -11.747
bonds (distance) P-C4' energy: -10.490
flat angles C4'-P-C4' energy: -4.735
flat angles P-C4'-P energy: -2.705
tors. eta vs tors. theta energy: 14.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 23
Temperature: 2.200000
Total energy: -28.443587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.443587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.443587 (E_RNA)
where:
Base-Base interactions energy: -9.292
where: short stacking energy: -9.139
Base-Backbone interact. energy: 0.414
local terms energy: -19.565557
where:
bonds (distance) C4'-P energy: -1.136
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -11.333
flat angles P-C4'-P energy: -0.430
tors. eta vs tors. theta energy: 9.031
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 23
Temperature: 2.211111
Total energy: -30.786688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.786688 (E_RNA)
where:
Base-Base interactions energy: -2.680
where: short stacking energy: -2.319
Base-Backbone interact. energy: 1.074
local terms energy: -29.181045
where:
bonds (distance) C4'-P energy: -10.924
bonds (distance) P-C4' energy: -9.660
flat angles C4'-P-C4' energy: -13.455
flat angles P-C4'-P energy: -2.789
tors. eta vs tors. theta energy: 7.647
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 23
Temperature: 2.222222
Total energy: -35.088454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.088454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.088454 (E_RNA)
where:
Base-Base interactions energy: -3.185
where: short stacking energy: -3.583
Base-Backbone interact. energy: -0.293
local terms energy: -31.611030
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -13.085
flat angles C4'-P-C4' energy: -11.424
flat angles P-C4'-P energy: -6.072
tors. eta vs tors. theta energy: 10.921
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 2.233333
Total energy: -32.371700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.371700 (E_RNA)
where:
Base-Base interactions energy: -9.627
where: short stacking energy: -9.827
Base-Backbone interact. energy: 2.242
local terms energy: -24.986148
where:
bonds (distance) C4'-P energy: -8.638
bonds (distance) P-C4' energy: -14.633
flat angles C4'-P-C4' energy: -8.405
flat angles P-C4'-P energy: -4.140
tors. eta vs tors. theta energy: 10.829
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 2.244444
Total energy: -33.198965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.198965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.198965 (E_RNA)
where:
Base-Base interactions energy: -7.785
where: short stacking energy: -7.785
Base-Backbone interact. energy: -0.195
local terms energy: -25.219019
where:
bonds (distance) C4'-P energy: -15.957
bonds (distance) P-C4' energy: -3.722
flat angles C4'-P-C4' energy: -15.827
flat angles P-C4'-P energy: 2.126
tors. eta vs tors. theta energy: 8.160
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 2.255556
Total energy: -27.603286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.603286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.603286 (E_RNA)
where:
Base-Base interactions energy: -4.544
where: short stacking energy: -4.536
Base-Backbone interact. energy: -0.867
local terms energy: -22.192714
where:
bonds (distance) C4'-P energy: -9.040
bonds (distance) P-C4' energy: -11.471
flat angles C4'-P-C4' energy: -10.361
flat angles P-C4'-P energy: 1.817
tors. eta vs tors. theta energy: 6.862
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 23
Temperature: 2.266667
Total energy: -34.082814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.082814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.082814 (E_RNA)
where:
Base-Base interactions energy: -1.381
where: short stacking energy: -3.781
Base-Backbone interact. energy: 6.965
local terms energy: -39.666123
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -15.736
flat angles C4'-P-C4' energy: -12.285
flat angles P-C4'-P energy: -2.114
tors. eta vs tors. theta energy: 4.764
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 23
Temperature: 2.277778
Total energy: -29.735148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.735148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.735148 (E_RNA)
where:
Base-Base interactions energy: -3.922
where: short stacking energy: -3.048
Base-Backbone interact. energy: 6.111
local terms energy: -31.924062
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -9.799
flat angles C4'-P-C4' energy: -5.408
flat angles P-C4'-P energy: -9.821
tors. eta vs tors. theta energy: 9.369
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 23
Temperature: 2.288889
Total energy: -25.079825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.079825 (E_RNA)
where:
Base-Base interactions energy: -9.136
where: short stacking energy: -7.785
Base-Backbone interact. energy: -0.322
local terms energy: -15.621974
where:
bonds (distance) C4'-P energy: -5.873
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -2.650
flat angles P-C4'-P energy: -6.222
tors. eta vs tors. theta energy: 12.808
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 23
Temperature: 2.300000
Total energy: -31.741688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.741688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.741688 (E_RNA)
where:
Base-Base interactions energy: -1.470
where: short stacking energy: -4.025
Base-Backbone interact. energy: -0.593
local terms energy: -29.678725
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -9.054
flat angles P-C4'-P energy: -4.866
tors. eta vs tors. theta energy: 11.586
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 24
Temperature: 2.200000
Total energy: -36.857821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.857821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.857821 (E_RNA)
where:
Base-Base interactions energy: -4.125
where: short stacking energy: -4.125
Base-Backbone interact. energy: -0.267
local terms energy: -32.465952
where:
bonds (distance) C4'-P energy: -13.683
bonds (distance) P-C4' energy: -13.870
flat angles C4'-P-C4' energy: -9.760
flat angles P-C4'-P energy: -3.263
tors. eta vs tors. theta energy: 8.110
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 24
Temperature: 2.211111
Total energy: -32.962049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.962049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.962049 (E_RNA)
where:
Base-Base interactions energy: -6.120
where: short stacking energy: -0.900
Base-Backbone interact. energy: 0.331
local terms energy: -27.172844
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -6.871
flat angles P-C4'-P energy: -3.700
tors. eta vs tors. theta energy: 12.462
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 24
Temperature: 2.222222
Total energy: -34.183962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.183962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.183962 (E_RNA)
where:
Base-Base interactions energy: -5.956
where: short stacking energy: -5.297
Base-Backbone interact. energy: 8.247
local terms energy: -36.475225
where:
bonds (distance) C4'-P energy: -4.233
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -3.941
tors. eta vs tors. theta energy: 3.708
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 24
Temperature: 2.233333
Total energy: -27.304780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.304780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.304780 (E_RNA)
where:
Base-Base interactions energy: -3.056
where: short stacking energy: -1.699
Base-Backbone interact. energy: 5.571
local terms energy: -29.819677
where:
bonds (distance) C4'-P energy: -9.445
bonds (distance) P-C4' energy: -9.513
flat angles C4'-P-C4' energy: -12.122
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: 9.718
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 2.244444
Total energy: -33.081752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.081752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.081752 (E_RNA)
where:
Base-Base interactions energy: -0.511
where: short stacking energy: -0.511
Base-Backbone interact. energy: -0.874
local terms energy: -31.697188
where:
bonds (distance) C4'-P energy: -11.651
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -11.079
flat angles P-C4'-P energy: -6.091
tors. eta vs tors. theta energy: 9.804
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 2.255556
Total energy: -26.509970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.509970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.509970 (E_RNA)
where:
Base-Base interactions energy: -2.152
where: short stacking energy: -1.496
Base-Backbone interact. energy: -0.382
local terms energy: -23.975753
where:
bonds (distance) C4'-P energy: -11.912
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -5.878
flat angles P-C4'-P energy: -1.307
tors. eta vs tors. theta energy: 9.063
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 24
Temperature: 2.266667
Total energy: -25.954007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.954007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.954007 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.084
Base-Backbone interact. energy: -0.368
local terms energy: -19.788498
where:
bonds (distance) C4'-P energy: -6.097
bonds (distance) P-C4' energy: -10.007
flat angles C4'-P-C4' energy: -6.286
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: 8.399
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 2.277778
Total energy: -31.388168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.388168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.388168 (E_RNA)
where:
Base-Base interactions energy: -4.501
where: short stacking energy: -4.501
Base-Backbone interact. energy: -1.020
local terms energy: -25.867073
where:
bonds (distance) C4'-P energy: -10.674
bonds (distance) P-C4' energy: -11.618
flat angles C4'-P-C4' energy: -7.635
flat angles P-C4'-P energy: -1.879
tors. eta vs tors. theta energy: 5.937
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 24
Temperature: 2.288889
Total energy: -33.983126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.983126 (E_RNA)
where:
Base-Base interactions energy: -12.105
where: short stacking energy: -8.548
Base-Backbone interact. energy: -0.222
local terms energy: -21.656007
where:
bonds (distance) C4'-P energy: -9.951
bonds (distance) P-C4' energy: -7.997
flat angles C4'-P-C4' energy: -8.187
flat angles P-C4'-P energy: -0.728
tors. eta vs tors. theta energy: 5.207
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 2.300000
Total energy: -27.678676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.678676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.678676 (E_RNA)
where:
Base-Base interactions energy: -2.056
where: short stacking energy: -0.532
Base-Backbone interact. energy: -0.259
local terms energy: -25.364054
where:
bonds (distance) C4'-P energy: -9.801
bonds (distance) P-C4' energy: -12.369
flat angles C4'-P-C4' energy: -9.955
flat angles P-C4'-P energy: -1.648
tors. eta vs tors. theta energy: 8.410
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 25
Temperature: 2.200000
Total energy: -41.079200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.079200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.079200 (E_RNA)
where:
Base-Base interactions energy: -9.831
where: short stacking energy: -9.367
Base-Backbone interact. energy: -0.681
local terms energy: -30.567160
where:
bonds (distance) C4'-P energy: -6.196
bonds (distance) P-C4' energy: -17.454
flat angles C4'-P-C4' energy: -4.829
flat angles P-C4'-P energy: -7.229
tors. eta vs tors. theta energy: 5.141
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 2.211111
Total energy: -31.536986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.536986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.536986 (E_RNA)
where:
Base-Base interactions energy: -7.627
where: short stacking energy: -5.551
Base-Backbone interact. energy: -0.046
local terms energy: -23.863738
where:
bonds (distance) C4'-P energy: -9.598
bonds (distance) P-C4' energy: -10.701
flat angles C4'-P-C4' energy: -9.832
flat angles P-C4'-P energy: 0.071
tors. eta vs tors. theta energy: 6.196
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 25
Temperature: 2.222222
Total energy: -42.443275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.443275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -42.443275 (E_RNA)
where:
Base-Base interactions energy: -12.797
where: short stacking energy: -4.819
Base-Backbone interact. energy: -0.900
local terms energy: -28.746268
where:
bonds (distance) C4'-P energy: -9.375
bonds (distance) P-C4' energy: -12.723
flat angles C4'-P-C4' energy: -4.636
flat angles P-C4'-P energy: -5.113
tors. eta vs tors. theta energy: 3.101
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 25
Temperature: 2.233333
Total energy: -30.969228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.969228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.969228 (E_RNA)
where:
Base-Base interactions energy: -5.581
where: short stacking energy: -3.732
Base-Backbone interact. energy: 0.124
local terms energy: -25.511376
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -9.164
flat angles C4'-P-C4' energy: -7.062
flat angles P-C4'-P energy: -0.515
tors. eta vs tors. theta energy: 4.463
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 25
Temperature: 2.244444
Total energy: -28.879244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.879244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.879244 (E_RNA)
where:
Base-Base interactions energy: -8.104
where: short stacking energy: -7.806
Base-Backbone interact. energy: 0.895
local terms energy: -21.670252
where:
bonds (distance) C4'-P energy: -11.797
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: 3.083
flat angles P-C4'-P energy: -2.136
tors. eta vs tors. theta energy: 5.599
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 25
Temperature: 2.255556
Total energy: -35.549052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.549052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.549052 (E_RNA)
where:
Base-Base interactions energy: -9.314
where: short stacking energy: -8.132
Base-Backbone interact. energy: 0.290
local terms energy: -26.525742
where:
bonds (distance) C4'-P energy: -8.178
bonds (distance) P-C4' energy: -13.615
flat angles C4'-P-C4' energy: -6.197
flat angles P-C4'-P energy: -1.266
tors. eta vs tors. theta energy: 2.730
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 2.266667
Total energy: -33.104349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.104349 (E_RNA)
where:
Base-Base interactions energy: -8.027
where: short stacking energy: -5.752
Base-Backbone interact. energy: -0.412
local terms energy: -24.665336
where:
bonds (distance) C4'-P energy: -11.583
bonds (distance) P-C4' energy: -10.330
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -7.200
tors. eta vs tors. theta energy: 10.213
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 25
Temperature: 2.277778
Total energy: -45.057907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -45.057907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -45.057907 (E_RNA)
where:
Base-Base interactions energy: -12.507
where: short stacking energy: -10.816
Base-Backbone interact. energy: 1.594
local terms energy: -34.144411
where:
bonds (distance) C4'-P energy: 1.811
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -11.451
flat angles P-C4'-P energy: -9.889
tors. eta vs tors. theta energy: 2.784
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 25
Temperature: 2.288889
Total energy: -27.838049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.838049 (E_RNA)
where:
Base-Base interactions energy: -8.823
where: short stacking energy: -8.616
Base-Backbone interact. energy: 1.535
local terms energy: -20.549949
where:
bonds (distance) C4'-P energy: -11.221
bonds (distance) P-C4' energy: -16.135
flat angles C4'-P-C4' energy: -2.267
flat angles P-C4'-P energy: 2.162
tors. eta vs tors. theta energy: 6.912
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 25
Temperature: 2.300000
Total energy: -34.606218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.606218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.606218 (E_RNA)
where:
Base-Base interactions energy: -3.488
where: short stacking energy: -2.350
Base-Backbone interact. energy: 3.055
local terms energy: -34.173081
where:
bonds (distance) C4'-P energy: -12.930
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -5.027
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: 9.315
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 2.200000
Total energy: -39.268478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.268478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.268478 (E_RNA)
where:
Base-Base interactions energy: -5.625
where: short stacking energy: -5.625
Base-Backbone interact. energy: 0.271
local terms energy: -33.914423
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -6.878
flat angles C4'-P-C4' energy: -9.862
flat angles P-C4'-P energy: -10.946
tors. eta vs tors. theta energy: 5.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 26
Temperature: 2.211111
Total energy: -26.766414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.766414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.766414 (E_RNA)
where:
Base-Base interactions energy: -8.486
where: short stacking energy: -7.283
Base-Backbone interact. energy: -0.535
local terms energy: -17.745750
where:
bonds (distance) C4'-P energy: -0.358
bonds (distance) P-C4' energy: -8.004
flat angles C4'-P-C4' energy: -8.794
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: 9.111
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 2.222222
Total energy: -32.198642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.198642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.198642 (E_RNA)
where:
Base-Base interactions energy: -9.692
where: short stacking energy: -7.637
Base-Backbone interact. energy: -1.443
local terms energy: -21.063811
where:
bonds (distance) C4'-P energy: -12.689
bonds (distance) P-C4' energy: -9.834
flat angles C4'-P-C4' energy: -8.594
flat angles P-C4'-P energy: -3.662
tors. eta vs tors. theta energy: 13.715
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 26
Temperature: 2.233333
Total energy: -31.713053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.713053 (E_RNA)
where:
Base-Base interactions energy: -11.518
where: short stacking energy: -10.348
Base-Backbone interact. energy: -0.525
local terms energy: -19.670081
where:
bonds (distance) C4'-P energy: -11.355
bonds (distance) P-C4' energy: -10.718
flat angles C4'-P-C4' energy: -5.811
flat angles P-C4'-P energy: -1.538
tors. eta vs tors. theta energy: 9.752
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 2.244444
Total energy: -35.632724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.632724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.632724 (E_RNA)
where:
Base-Base interactions energy: -9.598
where: short stacking energy: -7.396
Base-Backbone interact. energy: -0.209
local terms energy: -25.825044
where:
bonds (distance) C4'-P energy: -14.251
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -2.205
flat angles P-C4'-P energy: -6.995
tors. eta vs tors. theta energy: 5.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 2.255556
Total energy: -32.600377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.600377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.600377 (E_RNA)
where:
Base-Base interactions energy: -5.496
where: short stacking energy: -3.105
Base-Backbone interact. energy: -0.177
local terms energy: -26.927487
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -15.733
flat angles C4'-P-C4' energy: -12.819
flat angles P-C4'-P energy: 1.033
tors. eta vs tors. theta energy: 6.661
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 26
Temperature: 2.266667
Total energy: -37.274235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.274235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.274235 (E_RNA)
where:
Base-Base interactions energy: -6.816
where: short stacking energy: -3.227
Base-Backbone interact. energy: -0.479
local terms energy: -29.978889
where:
bonds (distance) C4'-P energy: -9.577
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -4.656
flat angles P-C4'-P energy: -4.111
tors. eta vs tors. theta energy: 5.871
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 2.277778
Total energy: -37.217290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.217290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.217290 (E_RNA)
where:
Base-Base interactions energy: -4.948
where: short stacking energy: -3.881
Base-Backbone interact. energy: 0.022
local terms energy: -32.290922
where:
bonds (distance) C4'-P energy: -9.392
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -12.310
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: 12.812
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 26
Temperature: 2.288889
Total energy: -35.272035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.272035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.272035 (E_RNA)
where:
Base-Base interactions energy: -3.306
where: short stacking energy: 0.000
Base-Backbone interact. energy: 0.823
local terms energy: -32.789744
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -8.811
flat angles C4'-P-C4' energy: -10.118
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: 13.986
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 26
Temperature: 2.300000
Total energy: -40.131117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.131117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.131117 (E_RNA)
where:
Base-Base interactions energy: -12.676
where: short stacking energy: -11.215
Base-Backbone interact. energy: -0.635
local terms energy: -26.819699
where:
bonds (distance) C4'-P energy: -9.173
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -2.189
flat angles P-C4'-P energy: -0.418
tors. eta vs tors. theta energy: -0.081
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 2.200000
Total energy: -33.646609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.646609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.646609 (E_RNA)
where:
Base-Base interactions energy: -9.066
where: short stacking energy: -8.830
Base-Backbone interact. energy: 2.881
local terms energy: -27.461423
where:
bonds (distance) C4'-P energy: -9.530
bonds (distance) P-C4' energy: -4.573
flat angles C4'-P-C4' energy: -13.369
flat angles P-C4'-P energy: -7.521
tors. eta vs tors. theta energy: 7.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 2.211111
Total energy: -36.464548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.464548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.464548 (E_RNA)
where:
Base-Base interactions energy: -4.196
where: short stacking energy: -1.449
Base-Backbone interact. energy: -1.012
local terms energy: -31.256575
where:
bonds (distance) C4'-P energy: -10.004
bonds (distance) P-C4' energy: -13.783
flat angles C4'-P-C4' energy: -7.132
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: 10.807
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 2.222222
Total energy: -32.077466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.077466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.077466 (E_RNA)
where:
Base-Base interactions energy: -7.346
where: short stacking energy: -5.649
Base-Backbone interact. energy: 0.573
local terms energy: -25.304744
where:
bonds (distance) C4'-P energy: -10.538
bonds (distance) P-C4' energy: -19.070
flat angles C4'-P-C4' energy: 4.387
flat angles P-C4'-P energy: -5.505
tors. eta vs tors. theta energy: 5.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 27
Temperature: 2.233333
Total energy: -38.449369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.449369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.449369 (E_RNA)
where:
Base-Base interactions energy: -1.904
where: short stacking energy: -0.104
Base-Backbone interact. energy: -0.148
local terms energy: -36.397436
where:
bonds (distance) C4'-P energy: -16.573
bonds (distance) P-C4' energy: -12.385
flat angles C4'-P-C4' energy: -9.384
flat angles P-C4'-P energy: -8.644
tors. eta vs tors. theta energy: 10.588
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 27
Temperature: 2.244444
Total energy: -25.121891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.121891 (E_RNA)
where:
Base-Base interactions energy: -4.328
where: short stacking energy: -4.032
Base-Backbone interact. energy: -0.380
local terms energy: -20.413624
where:
bonds (distance) C4'-P energy: -10.012
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -10.321
flat angles P-C4'-P energy: 6.518
tors. eta vs tors. theta energy: 5.820
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 27
Temperature: 2.255556
Total energy: -30.852681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.852681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.852681 (E_RNA)
where:
Base-Base interactions energy: -2.723
where: short stacking energy: -1.394
Base-Backbone interact. energy: -0.220
local terms energy: -27.909754
where:
bonds (distance) C4'-P energy: -8.945
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -8.005
flat angles P-C4'-P energy: -8.166
tors. eta vs tors. theta energy: 12.448
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 2.266667
Total energy: -23.175664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.175664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.175664 (E_RNA)
where:
Base-Base interactions energy: -0.439
where: short stacking energy: 1.234
Base-Backbone interact. energy: 0.078
local terms energy: -22.814663
where:
bonds (distance) C4'-P energy: -11.498
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -1.263
flat angles P-C4'-P energy: -4.587
tors. eta vs tors. theta energy: 13.434
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 2.277778
Total energy: -31.375191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.375191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.375191 (E_RNA)
where:
Base-Base interactions energy: -13.028
where: short stacking energy: -13.028
Base-Backbone interact. energy: -0.358
local terms energy: -17.989222
where:
bonds (distance) C4'-P energy: -11.440
bonds (distance) P-C4' energy: -12.365
flat angles C4'-P-C4' energy: -0.336
flat angles P-C4'-P energy: -2.890
tors. eta vs tors. theta energy: 9.042
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 27
Temperature: 2.288889
Total energy: -29.520648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.520648 (E_RNA)
where:
Base-Base interactions energy: -2.142
where: short stacking energy: -0.221
Base-Backbone interact. energy: 3.775
local terms energy: -31.153754
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -10.869
flat angles C4'-P-C4' energy: -14.006
flat angles P-C4'-P energy: -4.205
tors. eta vs tors. theta energy: 14.803
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 27
Temperature: 2.300000
Total energy: -28.654586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.654586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.654586 (E_RNA)
where:
Base-Base interactions energy: -6.458
where: short stacking energy: -4.647
Base-Backbone interact. energy: -0.294
local terms energy: -21.902436
where:
bonds (distance) C4'-P energy: -2.614
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -4.284
flat angles P-C4'-P energy: -3.288
tors. eta vs tors. theta energy: 5.117
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 28
Temperature: 2.200000
Total energy: -35.065176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.065176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.065176 (E_RNA)
where:
Base-Base interactions energy: -5.128
where: short stacking energy: -4.210
Base-Backbone interact. energy: -0.986
local terms energy: -28.950795
where:
bonds (distance) C4'-P energy: -14.708
bonds (distance) P-C4' energy: -12.442
flat angles C4'-P-C4' energy: -4.759
flat angles P-C4'-P energy: -3.847
tors. eta vs tors. theta energy: 6.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 28
Temperature: 2.211111
Total energy: -28.396945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.396945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.396945 (E_RNA)
where:
Base-Base interactions energy: -2.746
where: short stacking energy: -4.850
Base-Backbone interact. energy: 1.738
local terms energy: -27.388719
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -11.966
flat angles C4'-P-C4' energy: -14.812
flat angles P-C4'-P energy: 4.000
tors. eta vs tors. theta energy: 9.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 28
Temperature: 2.222222
Total energy: -31.079431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.079431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.079431 (E_RNA)
where:
Base-Base interactions energy: -5.414
where: short stacking energy: -5.039
Base-Backbone interact. energy: 0.002
local terms energy: -25.667491
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -13.336
flat angles C4'-P-C4' energy: -7.674
flat angles P-C4'-P energy: -2.700
tors. eta vs tors. theta energy: 5.622
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 28
Temperature: 2.233333
Total energy: -34.398090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.398090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.398090 (E_RNA)
where:
Base-Base interactions energy: -4.569
where: short stacking energy: -4.479
Base-Backbone interact. energy: 0.187
local terms energy: -30.016943
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -11.895
flat angles C4'-P-C4' energy: -9.799
flat angles P-C4'-P energy: -0.966
tors. eta vs tors. theta energy: 8.351
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 2.244444
Total energy: -39.822402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.822402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.822402 (E_RNA)
where:
Base-Base interactions energy: -5.282
where: short stacking energy: -5.282
Base-Backbone interact. energy: 0.772
local terms energy: -35.312367
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -11.124
flat angles C4'-P-C4' energy: -6.073
flat angles P-C4'-P energy: -5.294
tors. eta vs tors. theta energy: 3.917
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 28
Temperature: 2.255556
Total energy: -27.304027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.304027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.304027 (E_RNA)
where:
Base-Base interactions energy: -4.751
where: short stacking energy: -2.686
Base-Backbone interact. energy: -0.874
local terms energy: -21.678677
where:
bonds (distance) C4'-P energy: -13.744
bonds (distance) P-C4' energy: -10.629
flat angles C4'-P-C4' energy: -3.690
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: 11.608
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 2.266667
Total energy: -26.120685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.120685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.120685 (E_RNA)
where:
Base-Base interactions energy: -2.059
where: short stacking energy: -1.144
Base-Backbone interact. energy: -0.202
local terms energy: -23.859686
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -5.152
flat angles P-C4'-P energy: -3.678
tors. eta vs tors. theta energy: 14.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 2.277778
Total energy: -32.203375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.203375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.203375 (E_RNA)
where:
Base-Base interactions energy: -6.817
where: short stacking energy: -5.417
Base-Backbone interact. energy: 1.343
local terms energy: -26.729333
where:
bonds (distance) C4'-P energy: -8.396
bonds (distance) P-C4' energy: -11.912
flat angles C4'-P-C4' energy: -10.760
flat angles P-C4'-P energy: -6.599
tors. eta vs tors. theta energy: 10.937
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 28
Temperature: 2.288889
Total energy: -40.763119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.763119 (E_RNA)
where:
Base-Base interactions energy: -13.877
where: short stacking energy: -11.218
Base-Backbone interact. energy: -0.725
local terms energy: -26.161228
where:
bonds (distance) C4'-P energy: -8.112
bonds (distance) P-C4' energy: -9.325
flat angles C4'-P-C4' energy: -7.923
flat angles P-C4'-P energy: -6.430
tors. eta vs tors. theta energy: 5.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 28
Temperature: 2.300000
Total energy: -35.687604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.687604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.687604 (E_RNA)
where:
Base-Base interactions energy: -3.413
where: short stacking energy: -3.413
Base-Backbone interact. energy: 0.127
local terms energy: -32.401730
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -10.953
flat angles C4'-P-C4' energy: -7.657
flat angles P-C4'-P energy: -8.070
tors. eta vs tors. theta energy: 7.516
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 2.200000
Total energy: -34.743773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.743773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.743773 (E_RNA)
where:
Base-Base interactions energy: -7.576
where: short stacking energy: -3.245
Base-Backbone interact. energy: 2.232
local terms energy: -29.399746
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -14.429
flat angles C4'-P-C4' energy: -1.030
flat angles P-C4'-P energy: -9.581
tors. eta vs tors. theta energy: 9.223
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 29
Temperature: 2.211111
Total energy: -26.080648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.080648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.080648 (E_RNA)
where:
Base-Base interactions energy: -1.207
where: short stacking energy: -1.907
Base-Backbone interact. energy: -0.835
local terms energy: -24.038587
where:
bonds (distance) C4'-P energy: -8.067
bonds (distance) P-C4' energy: -13.743
flat angles C4'-P-C4' energy: -9.935
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: 13.699
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 29
Temperature: 2.222222
Total energy: -29.448011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.448011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.448011 (E_RNA)
where:
Base-Base interactions energy: -4.492
where: short stacking energy: -3.286
Base-Backbone interact. energy: 0.533
local terms energy: -25.488625
where:
bonds (distance) C4'-P energy: -10.388
bonds (distance) P-C4' energy: -14.842
flat angles C4'-P-C4' energy: -10.581
flat angles P-C4'-P energy: -1.301
tors. eta vs tors. theta energy: 11.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 29
Temperature: 2.233333
Total energy: -35.194223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.194223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.194223 (E_RNA)
where:
Base-Base interactions energy: -9.106
where: short stacking energy: -6.992
Base-Backbone interact. energy: -0.332
local terms energy: -25.756000
where:
bonds (distance) C4'-P energy: -11.855
bonds (distance) P-C4' energy: -17.576
flat angles C4'-P-C4' energy: -5.006
flat angles P-C4'-P energy: 0.196
tors. eta vs tors. theta energy: 8.485
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 29
Temperature: 2.244444
Total energy: -32.127245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.127245 (E_RNA)
where:
Base-Base interactions energy: -1.258
where: short stacking energy: 0.000
Base-Backbone interact. energy: -1.108
local terms energy: -29.761309
where:
bonds (distance) C4'-P energy: -2.960
bonds (distance) P-C4' energy: -17.085
flat angles C4'-P-C4' energy: -13.744
flat angles P-C4'-P energy: -9.356
tors. eta vs tors. theta energy: 13.383
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 29
Temperature: 2.255556
Total energy: -33.917935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.917935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.917935 (E_RNA)
where:
Base-Base interactions energy: -1.800
where: short stacking energy: -1.458
Base-Backbone interact. energy: 2.201
local terms energy: -34.319564
where:
bonds (distance) C4'-P energy: -5.715
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -10.549
flat angles P-C4'-P energy: -3.506
tors. eta vs tors. theta energy: 4.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 29
Temperature: 2.266667
Total energy: -31.332580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.332580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.332580 (E_RNA)
where:
Base-Base interactions energy: -9.630
where: short stacking energy: -9.630
Base-Backbone interact. energy: -0.355
local terms energy: -21.347665
where:
bonds (distance) C4'-P energy: -9.259
bonds (distance) P-C4' energy: -9.679
flat angles C4'-P-C4' energy: -9.523
flat angles P-C4'-P energy: 1.087
tors. eta vs tors. theta energy: 6.026
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 29
Temperature: 2.277778
Total energy: -28.017756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.017756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.017756 (E_RNA)
where:
Base-Base interactions energy: -2.932
where: short stacking energy: -2.932
Base-Backbone interact. energy: -0.120
local terms energy: -24.965983
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -11.663
flat angles C4'-P-C4' energy: -10.609
flat angles P-C4'-P energy: 0.555
tors. eta vs tors. theta energy: 10.138
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 29
Temperature: 2.288889
Total energy: -35.937020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.937020 (E_RNA)
where:
Base-Base interactions energy: -4.863
where: short stacking energy: -4.863
Base-Backbone interact. energy: 0.031
local terms energy: -31.104382
where:
bonds (distance) C4'-P energy: -8.447
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -6.660
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: 11.393
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 29
Temperature: 2.300000
Total energy: -27.568969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.568969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.568969 (E_RNA)
where:
Base-Base interactions energy: -9.048
where: short stacking energy: -8.736
Base-Backbone interact. energy: 5.722
local terms energy: -24.242724
where:
bonds (distance) C4'-P energy: -9.515
bonds (distance) P-C4' energy: -10.143
flat angles C4'-P-C4' energy: -13.207
flat angles P-C4'-P energy: 1.227
tors. eta vs tors. theta energy: 7.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 30
Temperature: 2.200000
Total energy: -28.736467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.736467 (E_RNA)
where:
Base-Base interactions energy: -12.330
where: short stacking energy: -9.353
Base-Backbone interact. energy: -0.257
local terms energy: -16.149439
where:
bonds (distance) C4'-P energy: -11.431
bonds (distance) P-C4' energy: -10.578
flat angles C4'-P-C4' energy: 1.524
flat angles P-C4'-P energy: -2.747
tors. eta vs tors. theta energy: 7.084
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 30
Temperature: 2.211111
Total energy: -28.821636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.821636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.821636 (E_RNA)
where:
Base-Base interactions energy: -4.869
where: short stacking energy: -2.970
Base-Backbone interact. energy: -0.839
local terms energy: -23.113062
where:
bonds (distance) C4'-P energy: -11.856
bonds (distance) P-C4' energy: -17.688
flat angles C4'-P-C4' energy: 0.190
flat angles P-C4'-P energy: -2.546
tors. eta vs tors. theta energy: 8.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 30
Temperature: 2.222222
Total energy: -27.315549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.315549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.315549 (E_RNA)
where:
Base-Base interactions energy: -1.159
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.410
local terms energy: -25.745817
where:
bonds (distance) C4'-P energy: -11.437
bonds (distance) P-C4' energy: -11.034
flat angles C4'-P-C4' energy: -5.576
flat angles P-C4'-P energy: -7.897
tors. eta vs tors. theta energy: 10.198
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 30
Temperature: 2.233333
Total energy: -31.865458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.865458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.865458 (E_RNA)
where:
Base-Base interactions energy: -5.563
where: short stacking energy: -5.563
Base-Backbone interact. energy: -0.152
local terms energy: -26.150019
where:
bonds (distance) C4'-P energy: -5.238
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -3.993
flat angles P-C4'-P energy: -2.595
tors. eta vs tors. theta energy: 0.741
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 30
Temperature: 2.244444
Total energy: -36.897629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.897629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.897629 (E_RNA)
where:
Base-Base interactions energy: -10.356
where: short stacking energy: -10.356
Base-Backbone interact. energy: -0.411
local terms energy: -26.129733
where:
bonds (distance) C4'-P energy: -6.465
bonds (distance) P-C4' energy: -12.802
flat angles C4'-P-C4' energy: -8.200
flat angles P-C4'-P energy: -6.337
tors. eta vs tors. theta energy: 7.674
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 2.255556
Total energy: -33.515620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.515620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.515620 (E_RNA)
where:
Base-Base interactions energy: -0.849
where: short stacking energy: -0.849
Base-Backbone interact. energy: 0.235
local terms energy: -32.901749
where:
bonds (distance) C4'-P energy: -12.790
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -5.741
flat angles P-C4'-P energy: -7.558
tors. eta vs tors. theta energy: 7.703
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 30
Temperature: 2.266667
Total energy: -26.322935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.322935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.322935 (E_RNA)
where:
Base-Base interactions energy: -1.291
where: short stacking energy: 0.215
Base-Backbone interact. energy: -0.476
local terms energy: -24.555551
where:
bonds (distance) C4'-P energy: -6.418
bonds (distance) P-C4' energy: -14.359
flat angles C4'-P-C4' energy: -1.809
flat angles P-C4'-P energy: -6.268
tors. eta vs tors. theta energy: 4.299
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 30
Temperature: 2.277778
Total energy: -32.258137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.258137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.258137 (E_RNA)
where:
Base-Base interactions energy: -3.923
where: short stacking energy: -1.340
Base-Backbone interact. energy: -0.611
local terms energy: -27.723862
where:
bonds (distance) C4'-P energy: -5.567
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -12.215
flat angles P-C4'-P energy: -7.115
tors. eta vs tors. theta energy: 13.642
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 30
Temperature: 2.288889
Total energy: -37.490167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.490167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.490167 (E_RNA)
where:
Base-Base interactions energy: -5.713
where: short stacking energy: -3.169
Base-Backbone interact. energy: -0.818
local terms energy: -30.959048
where:
bonds (distance) C4'-P energy: -16.482
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -4.535
flat angles P-C4'-P energy: -1.658
tors. eta vs tors. theta energy: 6.254
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 2.300000
Total energy: -37.700612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.700612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.700612 (E_RNA)
where:
Base-Base interactions energy: -11.789
where: short stacking energy: -11.789
Base-Backbone interact. energy: 1.611
local terms energy: -27.523068
where:
bonds (distance) C4'-P energy: -16.346
bonds (distance) P-C4' energy: -10.323
flat angles C4'-P-C4' energy: -7.056
flat angles P-C4'-P energy: -0.060
tors. eta vs tors. theta energy: 6.261
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 31
Temperature: 2.200000
Total energy: -28.856580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.856580 (E_RNA)
where:
Base-Base interactions energy: -9.415
where: short stacking energy: -2.814
Base-Backbone interact. energy: -0.343
local terms energy: -19.098681
where:
bonds (distance) C4'-P energy: -11.931
bonds (distance) P-C4' energy: -7.977
flat angles C4'-P-C4' energy: -4.263
flat angles P-C4'-P energy: -4.611
tors. eta vs tors. theta energy: 9.683
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 31
Temperature: 2.211111
Total energy: -38.784428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.784428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.784428 (E_RNA)
where:
Base-Base interactions energy: -9.348
where: short stacking energy: -8.623
Base-Backbone interact. energy: -0.255
local terms energy: -29.181629
where:
bonds (distance) C4'-P energy: -13.048
bonds (distance) P-C4' energy: -12.988
flat angles C4'-P-C4' energy: -6.875
flat angles P-C4'-P energy: -4.559
tors. eta vs tors. theta energy: 8.289
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 2.222222
Total energy: -28.637513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.637513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.637513 (E_RNA)
where:
Base-Base interactions energy: -4.658
where: short stacking energy: -4.926
Base-Backbone interact. energy: 1.004
local terms energy: -24.983453
where:
bonds (distance) C4'-P energy: -10.475
bonds (distance) P-C4' energy: -12.258
flat angles C4'-P-C4' energy: -6.519
flat angles P-C4'-P energy: -3.315
tors. eta vs tors. theta energy: 7.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 2.233333
Total energy: -33.386106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.386106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.386106 (E_RNA)
where:
Base-Base interactions energy: -0.432
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.855
local terms energy: -32.099147
where:
bonds (distance) C4'-P energy: -10.874
bonds (distance) P-C4' energy: -12.269
flat angles C4'-P-C4' energy: -14.794
flat angles P-C4'-P energy: -1.640
tors. eta vs tors. theta energy: 7.478
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 31
Temperature: 2.244444
Total energy: -31.998585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.998585 (E_RNA)
where:
Base-Base interactions energy: -2.320
where: short stacking energy: -2.136
Base-Backbone interact. energy: 2.575
local terms energy: -32.252931
where:
bonds (distance) C4'-P energy: -11.909
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -5.053
flat angles P-C4'-P energy: -8.483
tors. eta vs tors. theta energy: 8.449
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 31
Temperature: 2.255556
Total energy: -24.781766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.781766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.781766 (E_RNA)
where:
Base-Base interactions energy: -9.745
where: short stacking energy: -9.945
Base-Backbone interact. energy: -0.188
local terms energy: -14.849045
where:
bonds (distance) C4'-P energy: -3.144
bonds (distance) P-C4' energy: -10.306
flat angles C4'-P-C4' energy: -3.221
flat angles P-C4'-P energy: -5.012
tors. eta vs tors. theta energy: 6.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 2.266667
Total energy: -37.749962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.749962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.749962 (E_RNA)
where:
Base-Base interactions energy: -17.954
where: short stacking energy: -17.245
Base-Backbone interact. energy: 5.727
local terms energy: -25.522945
where:
bonds (distance) C4'-P energy: -6.638
bonds (distance) P-C4' energy: -10.273
flat angles C4'-P-C4' energy: -12.575
flat angles P-C4'-P energy: 0.003
tors. eta vs tors. theta energy: 3.960
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 31
Temperature: 2.277778
Total energy: -35.199505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.199505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.199505 (E_RNA)
where:
Base-Base interactions energy: -7.143
where: short stacking energy: -4.455
Base-Backbone interact. energy: 1.639
local terms energy: -29.695514
where:
bonds (distance) C4'-P energy: -11.981
bonds (distance) P-C4' energy: -16.144
flat angles C4'-P-C4' energy: -7.024
flat angles P-C4'-P energy: -5.442
tors. eta vs tors. theta energy: 10.896
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 31
Temperature: 2.288889
Total energy: -37.390561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.390561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.390561 (E_RNA)
where:
Base-Base interactions energy: -6.090
where: short stacking energy: -6.090
Base-Backbone interact. energy: -0.728
local terms energy: -30.572538
where:
bonds (distance) C4'-P energy: -9.669
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -8.879
flat angles P-C4'-P energy: -3.699
tors. eta vs tors. theta energy: 9.245
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 2.300000
Total energy: -38.942242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.942242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.942242 (E_RNA)
where:
Base-Base interactions energy: -14.315
where: short stacking energy: -10.031
Base-Backbone interact. energy: -0.392
local terms energy: -24.235377
where:
bonds (distance) C4'-P energy: -8.370
bonds (distance) P-C4' energy: -12.150
flat angles C4'-P-C4' energy: -8.545
flat angles P-C4'-P energy: -2.471
tors. eta vs tors. theta energy: 7.301
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 32
Temperature: 2.200000
Total energy: -36.621159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.621159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.621159 (E_RNA)
where:
Base-Base interactions energy: -8.132
where: short stacking energy: -5.391
Base-Backbone interact. energy: -0.695
local terms energy: -27.794733
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -6.351
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: 4.242
tors. eta vs tors. theta energy: 5.302
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 32
Temperature: 2.211111
Total energy: -35.414507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.414507 (E_RNA)
where:
Base-Base interactions energy: -2.576
where: short stacking energy: -2.776
Base-Backbone interact. energy: 0.478
local terms energy: -33.316632
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -12.916
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -2.476
tors. eta vs tors. theta energy: 12.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 2.222222
Total energy: -31.818370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.818370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.818370 (E_RNA)
where:
Base-Base interactions energy: -5.573
where: short stacking energy: -5.573
Base-Backbone interact. energy: 0.063
local terms energy: -26.308532
where:
bonds (distance) C4'-P energy: -12.447
bonds (distance) P-C4' energy: -14.241
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: 1.808
tors. eta vs tors. theta energy: 6.275
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 2.233333
Total energy: -34.320155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.320155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.320155 (E_RNA)
where:
Base-Base interactions energy: -11.565
where: short stacking energy: -11.321
Base-Backbone interact. energy: 0.084
local terms energy: -22.838465
where:
bonds (distance) C4'-P energy: -11.325
bonds (distance) P-C4' energy: -12.561
flat angles C4'-P-C4' energy: -2.506
flat angles P-C4'-P energy: -1.595
tors. eta vs tors. theta energy: 5.149
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 32
Temperature: 2.244444
Total energy: -26.676301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.676301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.676301 (E_RNA)
where:
Base-Base interactions energy: -2.666
where: short stacking energy: -2.666
Base-Backbone interact. energy: 0.259
local terms energy: -24.269577
where:
bonds (distance) C4'-P energy: -9.562
bonds (distance) P-C4' energy: -7.045
flat angles C4'-P-C4' energy: -11.061
flat angles P-C4'-P energy: -6.550
tors. eta vs tors. theta energy: 9.948
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 32
Temperature: 2.255556
Total energy: -29.662854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.662854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.662854 (E_RNA)
where:
Base-Base interactions energy: -5.005
where: short stacking energy: -4.925
Base-Backbone interact. energy: -0.178
local terms energy: -24.479853
where:
bonds (distance) C4'-P energy: -11.678
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -5.887
flat angles P-C4'-P energy: 1.428
tors. eta vs tors. theta energy: 8.913
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 32
Temperature: 2.266667
Total energy: -34.002304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.002304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.002304 (E_RNA)
where:
Base-Base interactions energy: -6.042
where: short stacking energy: -6.042
Base-Backbone interact. energy: 0.706
local terms energy: -28.666025
where:
bonds (distance) C4'-P energy: -9.088
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -7.515
flat angles P-C4'-P energy: -3.972
tors. eta vs tors. theta energy: 7.393
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 2.277778
Total energy: -29.049190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.049190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.049190 (E_RNA)
where:
Base-Base interactions energy: -7.271
where: short stacking energy: -4.394
Base-Backbone interact. energy: -0.551
local terms energy: -21.228004
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: 3.007
flat angles P-C4'-P energy: -0.559
tors. eta vs tors. theta energy: 5.339
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 32
Temperature: 2.288889
Total energy: -36.066595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.066595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.066595 (E_RNA)
where:
Base-Base interactions energy: -2.486
where: short stacking energy: 0.676
Base-Backbone interact. energy: -0.708
local terms energy: -32.872391
where:
bonds (distance) C4'-P energy: -9.881
bonds (distance) P-C4' energy: -14.207
flat angles C4'-P-C4' energy: -12.064
flat angles P-C4'-P energy: -1.299
tors. eta vs tors. theta energy: 4.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 2.300000
Total energy: -33.971985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.971985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.971985 (E_RNA)
where:
Base-Base interactions energy: -2.070
where: short stacking energy: -1.467
Base-Backbone interact. energy: 0.785
local terms energy: -32.686605
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -14.210
flat angles C4'-P-C4' energy: -8.743
flat angles P-C4'-P energy: -11.515
tors. eta vs tors. theta energy: 14.712
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 33
Temperature: 2.200000
Total energy: -27.548754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.548754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.548754 (E_RNA)
where:
Base-Base interactions energy: -6.211
where: short stacking energy: -5.708
Base-Backbone interact. energy: -0.231
local terms energy: -21.105817
where:
bonds (distance) C4'-P energy: -7.511
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: 3.162
flat angles P-C4'-P energy: -8.501
tors. eta vs tors. theta energy: 5.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 33
Temperature: 2.211111
Total energy: -36.640668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.640668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.640668 (E_RNA)
where:
Base-Base interactions energy: -5.051
where: short stacking energy: -4.468
Base-Backbone interact. energy: 0.218
local terms energy: -31.806986
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -9.141
flat angles C4'-P-C4' energy: -6.555
flat angles P-C4'-P energy: -9.051
tors. eta vs tors. theta energy: 8.781
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 33
Temperature: 2.222222
Total energy: -37.602523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.602523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.602523 (E_RNA)
where:
Base-Base interactions energy: -5.438
where: short stacking energy: -4.084
Base-Backbone interact. energy: 1.236
local terms energy: -33.400807
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -17.361
flat angles C4'-P-C4' energy: -5.624
flat angles P-C4'-P energy: 2.884
tors. eta vs tors. theta energy: 3.350
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 2.233333
Total energy: -21.937018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -21.937018 (E_RNA)
where:
Base-Base interactions energy: -9.825
where: short stacking energy: -6.318
Base-Backbone interact. energy: -0.554
local terms energy: -11.557632
where:
bonds (distance) C4'-P energy: -8.579
bonds (distance) P-C4' energy: -4.582
flat angles C4'-P-C4' energy: -9.070
flat angles P-C4'-P energy: 2.806
tors. eta vs tors. theta energy: 7.868
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 2.244444
Total energy: -36.112176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.112176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.112176 (E_RNA)
where:
Base-Base interactions energy: -9.064
where: short stacking energy: -4.224
Base-Backbone interact. energy: -0.158
local terms energy: -26.889902
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -10.878
flat angles C4'-P-C4' energy: -6.950
flat angles P-C4'-P energy: -3.690
tors. eta vs tors. theta energy: 7.480
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 33
Temperature: 2.255556
Total energy: -27.990359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.990359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.990359 (E_RNA)
where:
Base-Base interactions energy: -2.337
where: short stacking energy: -0.425
Base-Backbone interact. energy: 0.314
local terms energy: -25.967322
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -12.760
flat angles C4'-P-C4' energy: -7.697
flat angles P-C4'-P energy: -0.739
tors. eta vs tors. theta energy: 11.732
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 2.266667
Total energy: -39.273914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.273914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.273914 (E_RNA)
where:
Base-Base interactions energy: -14.680
where: short stacking energy: -11.939
Base-Backbone interact. energy: 1.943
local terms energy: -26.536800
where:
bonds (distance) C4'-P energy: -12.131
bonds (distance) P-C4' energy: -14.176
flat angles C4'-P-C4' energy: -8.557
flat angles P-C4'-P energy: -1.074
tors. eta vs tors. theta energy: 9.401
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 33
Temperature: 2.277778
Total energy: -39.450718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.450718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.450718 (E_RNA)
where:
Base-Base interactions energy: -7.162
where: short stacking energy: -8.830
Base-Backbone interact. energy: 1.662
local terms energy: -33.950133
where:
bonds (distance) C4'-P energy: -11.583
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -6.469
flat angles P-C4'-P energy: -7.318
tors. eta vs tors. theta energy: 7.588
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 2.288889
Total energy: -29.981322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.981322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.981322 (E_RNA)
where:
Base-Base interactions energy: -4.341
where: short stacking energy: -0.856
Base-Backbone interact. energy: 2.551
local terms energy: -28.191194
where:
bonds (distance) C4'-P energy: -9.171
bonds (distance) P-C4' energy: -9.618
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -2.529
tors. eta vs tors. theta energy: 5.615
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 2.300000
Total energy: -27.497302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.497302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.497302 (E_RNA)
where:
Base-Base interactions energy: -1.219
where: short stacking energy: -0.710
Base-Backbone interact. energy: 1.295
local terms energy: -27.573661
where:
bonds (distance) C4'-P energy: -8.981
bonds (distance) P-C4' energy: -15.975
flat angles C4'-P-C4' energy: -7.076
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: 12.064
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 2.200000
Total energy: -33.228650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.228650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.228650 (E_RNA)
where:
Base-Base interactions energy: -5.092
where: short stacking energy: -6.192
Base-Backbone interact. energy: -0.205
local terms energy: -27.931790
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -14.093
flat angles C4'-P-C4' energy: -6.909
flat angles P-C4'-P energy: -6.825
tors. eta vs tors. theta energy: 13.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 34
Temperature: 2.211111
Total energy: -32.053822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.053822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.053822 (E_RNA)
where:
Base-Base interactions energy: -3.761
where: short stacking energy: -2.709
Base-Backbone interact. energy: 1.341
local terms energy: -29.633670
where:
bonds (distance) C4'-P energy: -10.819
bonds (distance) P-C4' energy: -10.057
flat angles C4'-P-C4' energy: -8.057
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: 7.950
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 2.222222
Total energy: -33.318898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.318898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.318898 (E_RNA)
where:
Base-Base interactions energy: -9.745
where: short stacking energy: -9.364
Base-Backbone interact. energy: -0.452
local terms energy: -23.121493
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: 3.056
flat angles C4'-P-C4' energy: -13.012
flat angles P-C4'-P energy: -2.888
tors. eta vs tors. theta energy: 4.464
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 34
Temperature: 2.233333
Total energy: -30.851756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.851756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.851756 (E_RNA)
where:
Base-Base interactions energy: -10.325
where: short stacking energy: -8.130
Base-Backbone interact. energy: -0.851
local terms energy: -19.675918
where:
bonds (distance) C4'-P energy: -11.379
bonds (distance) P-C4' energy: -6.009
flat angles C4'-P-C4' energy: -6.687
flat angles P-C4'-P energy: -1.500
tors. eta vs tors. theta energy: 5.900
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 34
Temperature: 2.244444
Total energy: -30.523524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.523524 (E_RNA)
where:
Base-Base interactions energy: -3.711
where: short stacking energy: -3.711
Base-Backbone interact. energy: -0.233
local terms energy: -26.579466
where:
bonds (distance) C4'-P energy: -10.585
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: 1.497
flat angles P-C4'-P energy: -7.905
tors. eta vs tors. theta energy: 7.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 34
Temperature: 2.255556
Total energy: -27.961969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.961969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.961969 (E_RNA)
where:
Base-Base interactions energy: -0.701
where: short stacking energy: -0.701
Base-Backbone interact. energy: 0.061
local terms energy: -27.322566
where:
bonds (distance) C4'-P energy: -11.550
bonds (distance) P-C4' energy: -9.098
flat angles C4'-P-C4' energy: -5.129
flat angles P-C4'-P energy: -8.400
tors. eta vs tors. theta energy: 6.854
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 2.266667
Total energy: -32.538476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.538476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.538476 (E_RNA)
where:
Base-Base interactions energy: -3.351
where: short stacking energy: -3.292
Base-Backbone interact. energy: -0.316
local terms energy: -28.871019
where:
bonds (distance) C4'-P energy: -8.962
bonds (distance) P-C4' energy: -14.049
flat angles C4'-P-C4' energy: -8.960
flat angles P-C4'-P energy: -2.091
tors. eta vs tors. theta energy: 5.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 2.277778
Total energy: -35.816971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.816971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.816971 (E_RNA)
where:
Base-Base interactions energy: -15.472
where: short stacking energy: -11.257
Base-Backbone interact. energy: -0.187
local terms energy: -20.157799
where:
bonds (distance) C4'-P energy: -6.612
bonds (distance) P-C4' energy: -8.478
flat angles C4'-P-C4' energy: -11.167
flat angles P-C4'-P energy: 2.170
tors. eta vs tors. theta energy: 3.930
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 2.288889
Total energy: -28.172999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.172999 (E_RNA)
where:
Base-Base interactions energy: -0.686
where: short stacking energy: -0.686
Base-Backbone interact. energy: 2.831
local terms energy: -30.318351
where:
bonds (distance) C4'-P energy: -13.696
bonds (distance) P-C4' energy: -12.200
flat angles C4'-P-C4' energy: -2.954
flat angles P-C4'-P energy: -5.538
tors. eta vs tors. theta energy: 4.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 34
Temperature: 2.300000
Total energy: -32.208309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.208309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.208309 (E_RNA)
where:
Base-Base interactions energy: -8.912
where: short stacking energy: -7.502
Base-Backbone interact. energy: -0.252
local terms energy: -23.044477
where:
bonds (distance) C4'-P energy: 0.482
bonds (distance) P-C4' energy: -9.203
flat angles C4'-P-C4' energy: -10.650
flat angles P-C4'-P energy: -8.302
tors. eta vs tors. theta energy: 4.628
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 2.200000
Total energy: -29.268833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.268833 (E_RNA)
where:
Base-Base interactions energy: -8.732
where: short stacking energy: -7.385
Base-Backbone interact. energy: -0.436
local terms energy: -20.101117
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -9.526
flat angles C4'-P-C4' energy: -6.332
flat angles P-C4'-P energy: -1.113
tors. eta vs tors. theta energy: 11.734
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 2.211111
Total energy: -30.190995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.190995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.190995 (E_RNA)
where:
Base-Base interactions energy: -1.283
where: short stacking energy: -0.154
Base-Backbone interact. energy: -0.567
local terms energy: -28.340705
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -14.517
flat angles C4'-P-C4' energy: -3.356
flat angles P-C4'-P energy: -1.491
tors. eta vs tors. theta energy: 4.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 35
Temperature: 2.222222
Total energy: -43.036612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.036612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.036612 (E_RNA)
where:
Base-Base interactions energy: -2.217
where: short stacking energy: -2.060
Base-Backbone interact. energy: -0.293
local terms energy: -40.526234
where:
bonds (distance) C4'-P energy: -12.286
bonds (distance) P-C4' energy: -17.143
flat angles C4'-P-C4' energy: -9.723
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: 8.406
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 35
Temperature: 2.233333
Total energy: -31.037040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.037040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.037040 (E_RNA)
where:
Base-Base interactions energy: -6.324
where: short stacking energy: -3.747
Base-Backbone interact. energy: -0.279
local terms energy: -24.434525
where:
bonds (distance) C4'-P energy: -7.641
bonds (distance) P-C4' energy: -11.262
flat angles C4'-P-C4' energy: -2.667
flat angles P-C4'-P energy: -6.057
tors. eta vs tors. theta energy: 3.193
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 35
Temperature: 2.244444
Total energy: -32.890758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.890758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.890758 (E_RNA)
where:
Base-Base interactions energy: -4.951
where: short stacking energy: -4.951
Base-Backbone interact. energy: -0.609
local terms energy: -27.330503
where:
bonds (distance) C4'-P energy: -12.622
bonds (distance) P-C4' energy: -9.871
flat angles C4'-P-C4' energy: -9.341
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: 10.468
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 2.255556
Total energy: -35.453639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.453639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.453639 (E_RNA)
where:
Base-Base interactions energy: -12.326
where: short stacking energy: -12.326
Base-Backbone interact. energy: 1.360
local terms energy: -24.487873
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -7.507
flat angles C4'-P-C4' energy: -7.288
flat angles P-C4'-P energy: 4.232
tors. eta vs tors. theta energy: 0.979
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 35
Temperature: 2.266667
Total energy: -33.998928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.998928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.998928 (E_RNA)
where:
Base-Base interactions energy: -5.383
where: short stacking energy: -5.035
Base-Backbone interact. energy: -0.136
local terms energy: -28.480504
where:
bonds (distance) C4'-P energy: -15.870
bonds (distance) P-C4' energy: -13.884
flat angles C4'-P-C4' energy: -2.187
flat angles P-C4'-P energy: -5.589
tors. eta vs tors. theta energy: 9.049
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 2.277778
Total energy: -28.076289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.076289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.076289 (E_RNA)
where:
Base-Base interactions energy: -7.941
where: short stacking energy: -7.941
Base-Backbone interact. energy: 0.108
local terms energy: -20.243465
where:
bonds (distance) C4'-P energy: -2.709
bonds (distance) P-C4' energy: -6.126
flat angles C4'-P-C4' energy: -5.271
flat angles P-C4'-P energy: -9.932
tors. eta vs tors. theta energy: 3.795
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 35
Temperature: 2.288889
Total energy: -36.806969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.806969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.806969 (E_RNA)
where:
Base-Base interactions energy: -7.280
where: short stacking energy: -4.344
Base-Backbone interact. energy: 0.973
local terms energy: -30.500090
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -12.103
flat angles C4'-P-C4' energy: -10.304
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: 11.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 35
Temperature: 2.300000
Total energy: -21.640709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.640709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -21.640709 (E_RNA)
where:
Base-Base interactions energy: -7.365
where: short stacking energy: -7.365
Base-Backbone interact. energy: -0.163
local terms energy: -14.112617
where:
bonds (distance) C4'-P energy: -9.624
bonds (distance) P-C4' energy: -6.700
flat angles C4'-P-C4' energy: -5.335
flat angles P-C4'-P energy: 1.104
tors. eta vs tors. theta energy: 6.442
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 2.200000
Total energy: -33.575044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.575044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.575044 (E_RNA)
where:
Base-Base interactions energy: -3.381
where: short stacking energy: -1.289
Base-Backbone interact. energy: -0.365
local terms energy: -29.829052
where:
bonds (distance) C4'-P energy: -13.080
bonds (distance) P-C4' energy: -15.881
flat angles C4'-P-C4' energy: -9.250
flat angles P-C4'-P energy: -1.174
tors. eta vs tors. theta energy: 9.556
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 36
Temperature: 2.211111
Total energy: -38.458285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.458285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.458285 (E_RNA)
where:
Base-Base interactions energy: -16.126
where: short stacking energy: -13.936
Base-Backbone interact. energy: 0.020
local terms energy: -22.352113
where:
bonds (distance) C4'-P energy: -10.228
bonds (distance) P-C4' energy: -7.123
flat angles C4'-P-C4' energy: -11.079
flat angles P-C4'-P energy: -4.485
tors. eta vs tors. theta energy: 10.563
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 36
Temperature: 2.222222
Total energy: -35.682423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.682423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.682423 (E_RNA)
where:
Base-Base interactions energy: -7.002
where: short stacking energy: -6.139
Base-Backbone interact. energy: -0.385
local terms energy: -28.295496
where:
bonds (distance) C4'-P energy: -10.224
bonds (distance) P-C4' energy: -10.856
flat angles C4'-P-C4' energy: -6.444
flat angles P-C4'-P energy: -9.155
tors. eta vs tors. theta energy: 8.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 36
Temperature: 2.233333
Total energy: -34.301201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.301201 (E_RNA)
where:
Base-Base interactions energy: -9.770
where: short stacking energy: -7.921
Base-Backbone interact. energy: 5.579
local terms energy: -30.110466
where:
bonds (distance) C4'-P energy: -10.004
bonds (distance) P-C4' energy: -10.293
flat angles C4'-P-C4' energy: -4.022
flat angles P-C4'-P energy: -9.411
tors. eta vs tors. theta energy: 3.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 2.244444
Total energy: -34.170035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.170035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.170035 (E_RNA)
where:
Base-Base interactions energy: -11.185
where: short stacking energy: -11.185
Base-Backbone interact. energy: 0.298
local terms energy: -23.283387
where:
bonds (distance) C4'-P energy: -10.766
bonds (distance) P-C4' energy: -5.625
flat angles C4'-P-C4' energy: -6.816
flat angles P-C4'-P energy: -5.003
tors. eta vs tors. theta energy: 4.927
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 36
Temperature: 2.255556
Total energy: -25.779041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.779041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.779041 (E_RNA)
where:
Base-Base interactions energy: -6.106
where: short stacking energy: -6.052
Base-Backbone interact. energy: 1.163
local terms energy: -20.835336
where:
bonds (distance) C4'-P energy: -6.738
bonds (distance) P-C4' energy: -10.969
flat angles C4'-P-C4' energy: -6.238
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: 14.136
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 36
Temperature: 2.266667
Total energy: -45.860163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -45.860163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -45.860163 (E_RNA)
where:
Base-Base interactions energy: -15.609
where: short stacking energy: -14.828
Base-Backbone interact. energy: -0.742
local terms energy: -29.508950
where:
bonds (distance) C4'-P energy: -15.142
bonds (distance) P-C4' energy: -5.452
flat angles C4'-P-C4' energy: -16.685
flat angles P-C4'-P energy: -1.469
tors. eta vs tors. theta energy: 9.240
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 2.277778
Total energy: -32.119706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.119706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.119706 (E_RNA)
where:
Base-Base interactions energy: -5.198
where: short stacking energy: -3.500
Base-Backbone interact. energy: -0.373
local terms energy: -26.548350
where:
bonds (distance) C4'-P energy: -8.850
bonds (distance) P-C4' energy: -7.263
flat angles C4'-P-C4' energy: -7.085
flat angles P-C4'-P energy: -9.836
tors. eta vs tors. theta energy: 6.485
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 36
Temperature: 2.288889
Total energy: -35.893168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.893168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.893168 (E_RNA)
where:
Base-Base interactions energy: -6.023
where: short stacking energy: -4.829
Base-Backbone interact. energy: -0.394
local terms energy: -29.476103
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -12.248
flat angles C4'-P-C4' energy: -10.945
flat angles P-C4'-P energy: 0.745
tors. eta vs tors. theta energy: 9.344
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 2.300000
Total energy: -23.218388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.218388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.218388 (E_RNA)
where:
Base-Base interactions energy: -3.178
where: short stacking energy: -3.036
Base-Backbone interact. energy: 1.472
local terms energy: -21.512648
where:
bonds (distance) C4'-P energy: -15.479
bonds (distance) P-C4' energy: -10.221
flat angles C4'-P-C4' energy: -2.699
flat angles P-C4'-P energy: -3.908
tors. eta vs tors. theta energy: 10.794
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 2.200000
Total energy: -32.607474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.607474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.607474 (E_RNA)
where:
Base-Base interactions energy: -7.153
where: short stacking energy: -6.481
Base-Backbone interact. energy: -0.475
local terms energy: -24.978963
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -11.666
flat angles C4'-P-C4' energy: -1.253
flat angles P-C4'-P energy: -9.067
tors. eta vs tors. theta energy: 11.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 2.211111
Total energy: -30.840574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.840574 (E_RNA)
where:
Base-Base interactions energy: -1.152
where: short stacking energy: -4.252
Base-Backbone interact. energy: -0.221
local terms energy: -29.467814
where:
bonds (distance) C4'-P energy: -8.105
bonds (distance) P-C4' energy: -16.404
flat angles C4'-P-C4' energy: -13.080
flat angles P-C4'-P energy: 4.739
tors. eta vs tors. theta energy: 3.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 37
Temperature: 2.222222
Total energy: -27.625593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.625593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.625593 (E_RNA)
where:
Base-Base interactions energy: -4.288
where: short stacking energy: -4.288
Base-Backbone interact. energy: 2.600
local terms energy: -25.937087
where:
bonds (distance) C4'-P energy: -12.086
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -8.433
flat angles P-C4'-P energy: -5.086
tors. eta vs tors. theta energy: 7.843
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 37
Temperature: 2.233333
Total energy: -34.766082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.766082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.766082 (E_RNA)
where:
Base-Base interactions energy: -2.625
where: short stacking energy: -2.909
Base-Backbone interact. energy: 0.347
local terms energy: -32.488451
where:
bonds (distance) C4'-P energy: -13.544
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -4.899
flat angles P-C4'-P energy: -6.528
tors. eta vs tors. theta energy: 8.368
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 2.244444
Total energy: -37.286905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.286905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.286905 (E_RNA)
where:
Base-Base interactions energy: -13.132
where: short stacking energy: -6.002
Base-Backbone interact. energy: 1.060
local terms energy: -25.214603
where:
bonds (distance) C4'-P energy: -9.814
bonds (distance) P-C4' energy: -12.657
flat angles C4'-P-C4' energy: -4.250
flat angles P-C4'-P energy: -4.994
tors. eta vs tors. theta energy: 6.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 37
Temperature: 2.255556
Total energy: -28.093290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.093290 (E_RNA)
where:
Base-Base interactions energy: -0.519
where: short stacking energy: -0.519
Base-Backbone interact. energy: -0.500
local terms energy: -27.073603
where:
bonds (distance) C4'-P energy: -6.610
bonds (distance) P-C4' energy: -15.480
flat angles C4'-P-C4' energy: -12.437
flat angles P-C4'-P energy: -6.398
tors. eta vs tors. theta energy: 13.853
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 2.266667
Total energy: -37.768028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.768028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.768028 (E_RNA)
where:
Base-Base interactions energy: -16.494
where: short stacking energy: -14.292
Base-Backbone interact. energy: 5.067
local terms energy: -26.341421
where:
bonds (distance) C4'-P energy: -8.983
bonds (distance) P-C4' energy: -7.359
flat angles C4'-P-C4' energy: -8.428
flat angles P-C4'-P energy: -5.684
tors. eta vs tors. theta energy: 4.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 37
Temperature: 2.277778
Total energy: -36.749324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.749324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.749324 (E_RNA)
where:
Base-Base interactions energy: -4.887
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.158
local terms energy: -31.703828
where:
bonds (distance) C4'-P energy: -13.067
bonds (distance) P-C4' energy: -12.641
flat angles C4'-P-C4' energy: -11.431
flat angles P-C4'-P energy: -3.898
tors. eta vs tors. theta energy: 9.332
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 37
Temperature: 2.288889
Total energy: -30.390725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.390725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.390725 (E_RNA)
where:
Base-Base interactions energy: -9.233
where: short stacking energy: -4.873
Base-Backbone interact. energy: -0.309
local terms energy: -20.848226
where:
bonds (distance) C4'-P energy: -11.196
bonds (distance) P-C4' energy: -12.290
flat angles C4'-P-C4' energy: -10.383
flat angles P-C4'-P energy: -1.053
tors. eta vs tors. theta energy: 14.073
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 2.300000
Total energy: -27.983386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.983386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.983386 (E_RNA)
where:
Base-Base interactions energy: -11.290
where: short stacking energy: -9.833
Base-Backbone interact. energy: 1.672
local terms energy: -18.366257
where:
bonds (distance) C4'-P energy: -9.702
bonds (distance) P-C4' energy: -15.100
flat angles C4'-P-C4' energy: -3.658
flat angles P-C4'-P energy: 1.622
tors. eta vs tors. theta energy: 8.473
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 2.200000
Total energy: -28.195016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.195016 (E_RNA)
where:
Base-Base interactions energy: -10.757
where: short stacking energy: -7.037
Base-Backbone interact. energy: -1.333
local terms energy: -16.104979
where:
bonds (distance) C4'-P energy: -11.466
bonds (distance) P-C4' energy: -8.373
flat angles C4'-P-C4' energy: -3.976
flat angles P-C4'-P energy: -3.114
tors. eta vs tors. theta energy: 10.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 2.211111
Total energy: -35.697027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.697027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.697027 (E_RNA)
where:
Base-Base interactions energy: -3.282
where: short stacking energy: -3.196
Base-Backbone interact. energy: -0.328
local terms energy: -32.086317
where:
bonds (distance) C4'-P energy: -8.852
bonds (distance) P-C4' energy: -11.953
flat angles C4'-P-C4' energy: -9.384
flat angles P-C4'-P energy: -5.042
tors. eta vs tors. theta energy: 3.145
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 2.222222
Total energy: -22.732624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.732624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.732624 (E_RNA)
where:
Base-Base interactions energy: -5.928
where: short stacking energy: -5.928
Base-Backbone interact. energy: 2.415
local terms energy: -19.219731
where:
bonds (distance) C4'-P energy: -8.816
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -7.868
flat angles P-C4'-P energy: -0.037
tors. eta vs tors. theta energy: 13.253
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 38
Temperature: 2.233333
Total energy: -34.104684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.104684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.104684 (E_RNA)
where:
Base-Base interactions energy: 0.439
where: short stacking energy: 0.660
Base-Backbone interact. energy: -0.291
local terms energy: -34.253580
where:
bonds (distance) C4'-P energy: -5.840
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -12.257
flat angles P-C4'-P energy: -8.515
tors. eta vs tors. theta energy: 8.074
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 38
Temperature: 2.244444
Total energy: -30.788020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.788020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.788020 (E_RNA)
where:
Base-Base interactions energy: -4.153
where: short stacking energy: -4.233
Base-Backbone interact. energy: -0.192
local terms energy: -26.443378
where:
bonds (distance) C4'-P energy: -13.342
bonds (distance) P-C4' energy: -14.173
flat angles C4'-P-C4' energy: -13.033
flat angles P-C4'-P energy: 2.202
tors. eta vs tors. theta energy: 11.902
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 38
Temperature: 2.255556
Total energy: -42.039371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.039371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -42.039371 (E_RNA)
where:
Base-Base interactions energy: -6.539
where: short stacking energy: -6.526
Base-Backbone interact. energy: -0.177
local terms energy: -35.323462
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -12.964
flat angles C4'-P-C4' energy: -5.098
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: 5.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 38
Temperature: 2.266667
Total energy: -27.750593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.750593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.750593 (E_RNA)
where:
Base-Base interactions energy: -6.169
where: short stacking energy: -5.102
Base-Backbone interact. energy: -0.630
local terms energy: -20.951835
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -8.734
flat angles C4'-P-C4' energy: -9.034
flat angles P-C4'-P energy: 2.085
tors. eta vs tors. theta energy: 11.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 38
Temperature: 2.277778
Total energy: -32.174262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.174262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.174262 (E_RNA)
where:
Base-Base interactions energy: -8.480
where: short stacking energy: -6.133
Base-Backbone interact. energy: -0.682
local terms energy: -23.011944
where:
bonds (distance) C4'-P energy: -13.887
bonds (distance) P-C4' energy: -9.715
flat angles C4'-P-C4' energy: -2.084
flat angles P-C4'-P energy: -2.451
tors. eta vs tors. theta energy: 5.125
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 38
Temperature: 2.288889
Total energy: -42.490165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.490165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -42.490165 (E_RNA)
where:
Base-Base interactions energy: -7.019
where: short stacking energy: -7.019
Base-Backbone interact. energy: 0.392
local terms energy: -35.863081
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -9.342
flat angles P-C4'-P energy: -4.076
tors. eta vs tors. theta energy: 8.230
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 38
Temperature: 2.300000
Total energy: -34.062747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.062747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.062747 (E_RNA)
where:
Base-Base interactions energy: -4.872
where: short stacking energy: -4.063
Base-Backbone interact. energy: -0.016
local terms energy: -29.174730
where:
bonds (distance) C4'-P energy: -7.930
bonds (distance) P-C4' energy: -11.862
flat angles C4'-P-C4' energy: -11.229
flat angles P-C4'-P energy: -0.566
tors. eta vs tors. theta energy: 2.413
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 39
Temperature: 2.200000
Total energy: -25.270604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.270604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.270604 (E_RNA)
where:
Base-Base interactions energy: -4.745
where: short stacking energy: -3.059
Base-Backbone interact. energy: -0.467
local terms energy: -20.058067
where:
bonds (distance) C4'-P energy: -8.687
bonds (distance) P-C4' energy: -14.618
flat angles C4'-P-C4' energy: -3.633
flat angles P-C4'-P energy: -5.353
tors. eta vs tors. theta energy: 12.234
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 39
Temperature: 2.211111
Total energy: -23.134780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.134780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.134780 (E_RNA)
where:
Base-Base interactions energy: -3.751
where: short stacking energy: -1.348
Base-Backbone interact. energy: -0.067
local terms energy: -19.316933
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -4.121
flat angles P-C4'-P energy: 6.255
tors. eta vs tors. theta energy: 12.889
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 2.222222
Total energy: -32.435739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.435739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.435739 (E_RNA)
where:
Base-Base interactions energy: -7.383
where: short stacking energy: -7.230
Base-Backbone interact. energy: -0.295
local terms energy: -24.757261
where:
bonds (distance) C4'-P energy: -5.972
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -10.461
flat angles P-C4'-P energy: 0.978
tors. eta vs tors. theta energy: 9.095
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 2.233333
Total energy: -43.351146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.351146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.351146 (E_RNA)
where:
Base-Base interactions energy: 0.625
where: short stacking energy: 0.625
Base-Backbone interact. energy: -0.217
local terms energy: -43.758636
where:
bonds (distance) C4'-P energy: -15.240
bonds (distance) P-C4' energy: -10.761
flat angles C4'-P-C4' energy: -14.891
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: 5.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 2.244444
Total energy: -36.630604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.630604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.630604 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: 1.138
local terms energy: -33.408821
where:
bonds (distance) C4'-P energy: -13.593
bonds (distance) P-C4' energy: -11.529
flat angles C4'-P-C4' energy: -6.774
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: 8.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 39
Temperature: 2.255556
Total energy: -31.771671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.771671 (E_RNA)
where:
Base-Base interactions energy: -4.089
where: short stacking energy: -2.206
Base-Backbone interact. energy: 0.124
local terms energy: -27.806024
where:
bonds (distance) C4'-P energy: -11.035
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -3.616
flat angles P-C4'-P energy: -3.125
tors. eta vs tors. theta energy: 5.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 39
Temperature: 2.266667
Total energy: -37.965077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.965077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.965077 (E_RNA)
where:
Base-Base interactions energy: -7.938
where: short stacking energy: -7.263
Base-Backbone interact. energy: -0.274
local terms energy: -29.753243
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -14.970
flat angles C4'-P-C4' energy: -10.219
flat angles P-C4'-P energy: 1.950
tors. eta vs tors. theta energy: 10.768
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 2.277778
Total energy: -36.979220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.979220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.979220 (E_RNA)
where:
Base-Base interactions energy: -6.765
where: short stacking energy: -6.765
Base-Backbone interact. energy: -0.372
local terms energy: -29.842205
where:
bonds (distance) C4'-P energy: -11.528
bonds (distance) P-C4' energy: -11.239
flat angles C4'-P-C4' energy: -12.333
flat angles P-C4'-P energy: -3.049
tors. eta vs tors. theta energy: 8.306
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 2.288889
Total energy: -28.393963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.393963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.393963 (E_RNA)
where:
Base-Base interactions energy: -5.012
where: short stacking energy: -5.112
Base-Backbone interact. energy: 1.637
local terms energy: -25.018730
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -6.640
flat angles C4'-P-C4' energy: -11.082
flat angles P-C4'-P energy: -1.448
tors. eta vs tors. theta energy: 6.462
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 39
Temperature: 2.300000
Total energy: -25.744987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.744987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.744987 (E_RNA)
where:
Base-Base interactions energy: -3.701
where: short stacking energy: -3.701
Base-Backbone interact. energy: -0.345
local terms energy: -21.698767
where:
bonds (distance) C4'-P energy: -11.450
bonds (distance) P-C4' energy: -13.104
flat angles C4'-P-C4' energy: -6.142
flat angles P-C4'-P energy: -1.245
tors. eta vs tors. theta energy: 10.243
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 2.200000
Total energy: -39.233638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.233638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.233638 (E_RNA)
where:
Base-Base interactions energy: -11.034
where: short stacking energy: -7.957
Base-Backbone interact. energy: -0.363
local terms energy: -27.836362
where:
bonds (distance) C4'-P energy: -11.155
bonds (distance) P-C4' energy: -9.769
flat angles C4'-P-C4' energy: -4.556
flat angles P-C4'-P energy: -9.290
tors. eta vs tors. theta energy: 6.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 40
Temperature: 2.211111
Total energy: -31.867698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.867698 (E_RNA)
where:
Base-Base interactions energy: -1.230
where: short stacking energy: 0.000
Base-Backbone interact. energy: -1.101
local terms energy: -29.536723
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -10.569
flat angles C4'-P-C4' energy: -9.690
flat angles P-C4'-P energy: -6.398
tors. eta vs tors. theta energy: 12.606
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 40
Temperature: 2.222222
Total energy: -37.630352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.630352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.630352 (E_RNA)
where:
Base-Base interactions energy: -6.171
where: short stacking energy: -5.830
Base-Backbone interact. energy: -0.110
local terms energy: -31.349761
where:
bonds (distance) C4'-P energy: -14.348
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -8.770
flat angles P-C4'-P energy: 2.089
tors. eta vs tors. theta energy: 7.341
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 2.233333
Total energy: -35.520312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.520312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.520312 (E_RNA)
where:
Base-Base interactions energy: -6.986
where: short stacking energy: -4.302
Base-Backbone interact. energy: -0.222
local terms energy: -28.312508
where:
bonds (distance) C4'-P energy: -7.574
bonds (distance) P-C4' energy: -11.541
flat angles C4'-P-C4' energy: -8.341
flat angles P-C4'-P energy: -9.607
tors. eta vs tors. theta energy: 8.751
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 40
Temperature: 2.244444
Total energy: -32.934458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.934458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.934458 (E_RNA)
where:
Base-Base interactions energy: -8.032
where: short stacking energy: -5.976
Base-Backbone interact. energy: 1.073
local terms energy: -25.975564
where:
bonds (distance) C4'-P energy: -11.350
bonds (distance) P-C4' energy: -9.216
flat angles C4'-P-C4' energy: -8.848
flat angles P-C4'-P energy: -3.915
tors. eta vs tors. theta energy: 7.353
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 40
Temperature: 2.255556
Total energy: -35.496326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.496326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.496326 (E_RNA)
where:
Base-Base interactions energy: -6.145
where: short stacking energy: -1.013
Base-Backbone interact. energy: -0.676
local terms energy: -28.674913
where:
bonds (distance) C4'-P energy: -11.636
bonds (distance) P-C4' energy: -7.092
flat angles C4'-P-C4' energy: -9.175
flat angles P-C4'-P energy: -7.025
tors. eta vs tors. theta energy: 6.253
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 40
Temperature: 2.266667
Total energy: -33.916038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.916038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.916038 (E_RNA)
where:
Base-Base interactions energy: -6.863
where: short stacking energy: -6.863
Base-Backbone interact. energy: -0.454
local terms energy: -26.598144
where:
bonds (distance) C4'-P energy: -7.420
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -5.649
flat angles P-C4'-P energy: -3.137
tors. eta vs tors. theta energy: 7.317
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 40
Temperature: 2.277778
Total energy: -34.551417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.551417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.551417 (E_RNA)
where:
Base-Base interactions energy: -7.281
where: short stacking energy: -1.918
Base-Backbone interact. energy: 5.094
local terms energy: -32.363898
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -15.472
flat angles C4'-P-C4' energy: -2.630
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: 8.308
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 40
Temperature: 2.288889
Total energy: -31.418426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.418426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.418426 (E_RNA)
where:
Base-Base interactions energy: -3.020
where: short stacking energy: -3.080
Base-Backbone interact. energy: -0.505
local terms energy: -27.892793
where:
bonds (distance) C4'-P energy: -11.836
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -9.453
flat angles P-C4'-P energy: -2.809
tors. eta vs tors. theta energy: 10.147
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 40
Temperature: 2.300000
Total energy: -35.151047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.151047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.151047 (E_RNA)
where:
Base-Base interactions energy: -10.032
where: short stacking energy: -8.180
Base-Backbone interact. energy: -1.070
local terms energy: -24.048214
where:
bonds (distance) C4'-P energy: -5.391
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -2.923
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: 4.045
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 2.200000
Total energy: -39.067098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.067098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.067098 (E_RNA)
where:
Base-Base interactions energy: -4.651
where: short stacking energy: -4.651
Base-Backbone interact. energy: -0.044
local terms energy: -34.372110
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -11.836
flat angles C4'-P-C4' energy: -9.821
flat angles P-C4'-P energy: -6.489
tors. eta vs tors. theta energy: 9.256
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 2.211111
Total energy: -30.973733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.973733 (E_RNA)
where:
Base-Base interactions energy: -6.649
where: short stacking energy: -6.440
Base-Backbone interact. energy: 0.067
local terms energy: -24.391577
where:
bonds (distance) C4'-P energy: -11.450
bonds (distance) P-C4' energy: -7.653
flat angles C4'-P-C4' energy: -4.920
flat angles P-C4'-P energy: -4.299
tors. eta vs tors. theta energy: 3.931
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 41
Temperature: 2.222222
Total energy: -24.969366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.969366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.969366 (E_RNA)
where:
Base-Base interactions energy: -4.343
where: short stacking energy: -4.125
Base-Backbone interact. energy: 4.343
local terms energy: -24.969708
where:
bonds (distance) C4'-P energy: -13.597
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -9.316
flat angles P-C4'-P energy: 0.217
tors. eta vs tors. theta energy: 14.161
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 41
Temperature: 2.233333
Total energy: -35.761606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.761606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.761606 (E_RNA)
where:
Base-Base interactions energy: -10.483
where: short stacking energy: -10.483
Base-Backbone interact. energy: 1.106
local terms energy: -26.384488
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -11.137
flat angles C4'-P-C4' energy: -7.919
flat angles P-C4'-P energy: 0.763
tors. eta vs tors. theta energy: 6.463
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 2.244444
Total energy: -35.986334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.986334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.986334 (E_RNA)
where:
Base-Base interactions energy: -3.498
where: short stacking energy: -2.303
Base-Backbone interact. energy: -0.175
local terms energy: -32.313188
where:
bonds (distance) C4'-P energy: -9.748
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -4.959
flat angles P-C4'-P energy: -11.054
tors. eta vs tors. theta energy: 9.355
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 41
Temperature: 2.255556
Total energy: -40.468918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.468918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.468918 (E_RNA)
where:
Base-Base interactions energy: -4.286
where: short stacking energy: -6.256
Base-Backbone interact. energy: -0.027
local terms energy: -36.156650
where:
bonds (distance) C4'-P energy: -7.072
bonds (distance) P-C4' energy: -15.598
flat angles C4'-P-C4' energy: -9.863
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: 4.171
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 41
Temperature: 2.266667
Total energy: -30.400766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.400766 (E_RNA)
where:
Base-Base interactions energy: -4.397
where: short stacking energy: -4.010
Base-Backbone interact. energy: -0.002
local terms energy: -26.000942
where:
bonds (distance) C4'-P energy: -11.089
bonds (distance) P-C4' energy: -13.300
flat angles C4'-P-C4' energy: -2.293
flat angles P-C4'-P energy: -9.575
tors. eta vs tors. theta energy: 10.257
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 41
Temperature: 2.277778
Total energy: -27.293051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.293051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.293051 (E_RNA)
where:
Base-Base interactions energy: -8.974
where: short stacking energy: -7.218
Base-Backbone interact. energy: -0.420
local terms energy: -17.898836
where:
bonds (distance) C4'-P energy: -6.585
bonds (distance) P-C4' energy: -17.015
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: 5.978
tors. eta vs tors. theta energy: 10.117
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 41
Temperature: 2.288889
Total energy: -32.934685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.934685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.934685 (E_RNA)
where:
Base-Base interactions energy: -6.022
where: short stacking energy: -5.316
Base-Backbone interact. energy: -0.244
local terms energy: -26.669255
where:
bonds (distance) C4'-P energy: -11.579
bonds (distance) P-C4' energy: -10.502
flat angles C4'-P-C4' energy: -8.106
flat angles P-C4'-P energy: -4.090
tors. eta vs tors. theta energy: 7.608
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 41
Temperature: 2.300000
Total energy: -33.659151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.659151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.659151 (E_RNA)
where:
Base-Base interactions energy: -9.301
where: short stacking energy: -8.779
Base-Backbone interact. energy: -0.322
local terms energy: -24.036552
where:
bonds (distance) C4'-P energy: -9.325
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -13.894
flat angles P-C4'-P energy: 4.019
tors. eta vs tors. theta energy: 11.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 42
Temperature: 2.200000
Total energy: -33.952127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.952127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.952127 (E_RNA)
where:
Base-Base interactions energy: -5.765
where: short stacking energy: -4.851
Base-Backbone interact. energy: -0.770
local terms energy: -27.416900
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -9.226
flat angles C4'-P-C4' energy: -6.943
flat angles P-C4'-P energy: -3.400
tors. eta vs tors. theta energy: 6.842
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 2.211111
Total energy: -38.201162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.201162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.201162 (E_RNA)
where:
Base-Base interactions energy: -10.213
where: short stacking energy: -9.024
Base-Backbone interact. energy: 5.555
local terms energy: -33.542486
where:
bonds (distance) C4'-P energy: -5.831
bonds (distance) P-C4' energy: -17.258
flat angles C4'-P-C4' energy: -4.433
flat angles P-C4'-P energy: -5.169
tors. eta vs tors. theta energy: -0.851
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 42
Temperature: 2.222222
Total energy: -22.296777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.296777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.296777 (E_RNA)
where:
Base-Base interactions energy: -0.000
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.158
local terms energy: -22.138830
where:
bonds (distance) C4'-P energy: -2.445
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -7.034
flat angles P-C4'-P energy: -6.390
tors. eta vs tors. theta energy: 12.909
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 42
Temperature: 2.233333
Total energy: -29.234411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.234411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.234411 (E_RNA)
where:
Base-Base interactions energy: -4.008
where: short stacking energy: -4.096
Base-Backbone interact. energy: -0.434
local terms energy: -24.792684
where:
bonds (distance) C4'-P energy: -9.922
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: 5.554
tors. eta vs tors. theta energy: 10.722
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 2.244444
Total energy: -34.191533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.191533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.191533 (E_RNA)
where:
Base-Base interactions energy: 0.241
where: short stacking energy: 0.241
Base-Backbone interact. energy: -0.274
local terms energy: -34.159336
where:
bonds (distance) C4'-P energy: -13.978
bonds (distance) P-C4' energy: -15.025
flat angles C4'-P-C4' energy: -5.692
flat angles P-C4'-P energy: -8.372
tors. eta vs tors. theta energy: 8.908
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 42
Temperature: 2.255556
Total energy: -29.663994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.663994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.663994 (E_RNA)
where:
Base-Base interactions energy: -7.892
where: short stacking energy: -3.295
Base-Backbone interact. energy: 0.098
local terms energy: -21.870134
where:
bonds (distance) C4'-P energy: -13.233
bonds (distance) P-C4' energy: -5.793
flat angles C4'-P-C4' energy: -10.743
flat angles P-C4'-P energy: -4.417
tors. eta vs tors. theta energy: 12.317
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 2.266667
Total energy: -30.885151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.885151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.885151 (E_RNA)
where:
Base-Base interactions energy: -3.873
where: short stacking energy: -4.173
Base-Backbone interact. energy: -0.489
local terms energy: -26.523325
where:
bonds (distance) C4'-P energy: -9.802
bonds (distance) P-C4' energy: -15.742
flat angles C4'-P-C4' energy: -0.636
flat angles P-C4'-P energy: -6.445
tors. eta vs tors. theta energy: 6.102
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 2.277778
Total energy: -25.056904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.056904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.056904 (E_RNA)
where:
Base-Base interactions energy: -4.072
where: short stacking energy: -4.072
Base-Backbone interact. energy: 1.143
local terms energy: -22.127638
where:
bonds (distance) C4'-P energy: -12.903
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -6.284
flat angles P-C4'-P energy: -0.701
tors. eta vs tors. theta energy: 12.498
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 42
Temperature: 2.288889
Total energy: -24.820032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.820032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.820032 (E_RNA)
where:
Base-Base interactions energy: -3.018
where: short stacking energy: -3.018
Base-Backbone interact. energy: 4.246
local terms energy: -26.047848
where:
bonds (distance) C4'-P energy: -11.963
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -3.164
flat angles P-C4'-P energy: -6.395
tors. eta vs tors. theta energy: 11.415
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 42
Temperature: 2.300000
Total energy: -33.313854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.313854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.313854 (E_RNA)
where:
Base-Base interactions energy: -9.934
where: short stacking energy: -6.536
Base-Backbone interact. energy: 3.764
local terms energy: -27.144041
where:
bonds (distance) C4'-P energy: -8.892
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -11.176
flat angles P-C4'-P energy: -1.832
tors. eta vs tors. theta energy: 7.205
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 2.200000
Total energy: -32.114653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.114653 (E_RNA)
where:
Base-Base interactions energy: -0.782
where: short stacking energy: -0.782
Base-Backbone interact. energy: 0.345
local terms energy: -31.677498
where:
bonds (distance) C4'-P energy: -12.402
bonds (distance) P-C4' energy: -10.949
flat angles C4'-P-C4' energy: -8.861
flat angles P-C4'-P energy: -5.934
tors. eta vs tors. theta energy: 6.469
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 43
Temperature: 2.211111
Total energy: -53.445518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -53.445518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -53.445518 (E_RNA)
where:
Base-Base interactions energy: -15.725
where: short stacking energy: -12.484
Base-Backbone interact. energy: 0.993
local terms energy: -38.714017
where:
bonds (distance) C4'-P energy: -8.340
bonds (distance) P-C4' energy: -14.477
flat angles C4'-P-C4' energy: -5.426
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: 0.594
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 2.222222
Total energy: -39.553775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.553775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.553775 (E_RNA)
where:
Base-Base interactions energy: -9.939
where: short stacking energy: -9.939
Base-Backbone interact. energy: -0.163
local terms energy: -29.451448
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -6.750
flat angles C4'-P-C4' energy: -13.068
flat angles P-C4'-P energy: -1.574
tors. eta vs tors. theta energy: 9.430
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 43
Temperature: 2.233333
Total energy: -34.484469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.484469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.484469 (E_RNA)
where:
Base-Base interactions energy: -5.964
where: short stacking energy: -4.208
Base-Backbone interact. energy: -0.593
local terms energy: -27.927159
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -12.412
flat angles C4'-P-C4' energy: -5.556
flat angles P-C4'-P energy: -0.030
tors. eta vs tors. theta energy: 6.616
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 43
Temperature: 2.244444
Total energy: -37.327402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.327402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.327402 (E_RNA)
where:
Base-Base interactions energy: -9.371
where: short stacking energy: -6.905
Base-Backbone interact. energy: 0.288
local terms energy: -28.244617
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -11.324
flat angles C4'-P-C4' energy: -12.136
flat angles P-C4'-P energy: -1.833
tors. eta vs tors. theta energy: 13.329
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 2.255556
Total energy: -32.974046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.974046 (E_RNA)
where:
Base-Base interactions energy: -7.021
where: short stacking energy: -4.986
Base-Backbone interact. energy: 2.042
local terms energy: -27.994703
where:
bonds (distance) C4'-P energy: -6.779
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -10.180
flat angles P-C4'-P energy: -5.504
tors. eta vs tors. theta energy: 11.535
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 43
Temperature: 2.266667
Total energy: -24.771073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.771073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.771073 (E_RNA)
where:
Base-Base interactions energy: 0.500
where: short stacking energy: 0.000
Base-Backbone interact. energy: 1.173
local terms energy: -26.444110
where:
bonds (distance) C4'-P energy: -10.224
bonds (distance) P-C4' energy: -11.882
flat angles C4'-P-C4' energy: -12.928
flat angles P-C4'-P energy: -2.052
tors. eta vs tors. theta energy: 10.642
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 43
Temperature: 2.277778
Total energy: -29.915064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.915064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.915064 (E_RNA)
where:
Base-Base interactions energy: -3.758
where: short stacking energy: -3.166
Base-Backbone interact. energy: -0.588
local terms energy: -25.568534
where:
bonds (distance) C4'-P energy: -11.514
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -5.376
flat angles P-C4'-P energy: 1.028
tors. eta vs tors. theta energy: 9.434
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 2.288889
Total energy: -37.118199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.118199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.118199 (E_RNA)
where:
Base-Base interactions energy: -1.272
where: short stacking energy: -1.272
Base-Backbone interact. energy: -0.760
local terms energy: -35.085698
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -1.363
flat angles P-C4'-P energy: -5.792
tors. eta vs tors. theta energy: 3.844
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 43
Temperature: 2.300000
Total energy: -40.886643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.886643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.886643 (E_RNA)
where:
Base-Base interactions energy: -15.147
where: short stacking energy: -13.684
Base-Backbone interact. energy: 0.167
local terms energy: -25.906953
where:
bonds (distance) C4'-P energy: -13.031
bonds (distance) P-C4' energy: -6.467
flat angles C4'-P-C4' energy: -8.985
flat angles P-C4'-P energy: -5.517
tors. eta vs tors. theta energy: 8.094
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 44
Temperature: 2.200000
Total energy: -32.915059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.915059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.915059 (E_RNA)
where:
Base-Base interactions energy: -7.380
where: short stacking energy: -8.124
Base-Backbone interact. energy: -0.164
local terms energy: -25.370791
where:
bonds (distance) C4'-P energy: -12.082
bonds (distance) P-C4' energy: -15.184
flat angles C4'-P-C4' energy: -5.917
flat angles P-C4'-P energy: 1.619
tors. eta vs tors. theta energy: 6.194
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 44
Temperature: 2.211111
Total energy: -28.803451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.803451 (E_RNA)
where:
Base-Base interactions energy: -6.523
where: short stacking energy: -4.089
Base-Backbone interact. energy: 1.867
local terms energy: -24.147143
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -12.821
flat angles C4'-P-C4' energy: 3.420
flat angles P-C4'-P energy: -4.779
tors. eta vs tors. theta energy: 4.795
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 44
Temperature: 2.222222
Total energy: -36.146200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.146200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.146200 (E_RNA)
where:
Base-Base interactions energy: -4.282
where: short stacking energy: -3.314
Base-Backbone interact. energy: -0.097
local terms energy: -31.768034
where:
bonds (distance) C4'-P energy: -15.495
bonds (distance) P-C4' energy: -14.701
flat angles C4'-P-C4' energy: -10.025
flat angles P-C4'-P energy: -1.678
tors. eta vs tors. theta energy: 10.131
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 2.233333
Total energy: -34.035867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.035867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.035867 (E_RNA)
where:
Base-Base interactions energy: -3.037
where: short stacking energy: -2.474
Base-Backbone interact. energy: -0.201
local terms energy: -30.797757
where:
bonds (distance) C4'-P energy: -10.080
bonds (distance) P-C4' energy: -12.368
flat angles C4'-P-C4' energy: -12.434
flat angles P-C4'-P energy: -3.599
tors. eta vs tors. theta energy: 7.682
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 44
Temperature: 2.244444
Total energy: -34.000181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.000181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.000181 (E_RNA)
where:
Base-Base interactions energy: -10.215
where: short stacking energy: -10.215
Base-Backbone interact. energy: -0.254
local terms energy: -23.531641
where:
bonds (distance) C4'-P energy: -8.825
bonds (distance) P-C4' energy: -10.695
flat angles C4'-P-C4' energy: -8.787
flat angles P-C4'-P energy: -3.274
tors. eta vs tors. theta energy: 8.050
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 44
Temperature: 2.255556
Total energy: -24.543235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.543235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.543235 (E_RNA)
where:
Base-Base interactions energy: -3.375
where: short stacking energy: -2.505
Base-Backbone interact. energy: 0.342
local terms energy: -21.510220
where:
bonds (distance) C4'-P energy: -15.465
bonds (distance) P-C4' energy: -12.023
flat angles C4'-P-C4' energy: 0.858
flat angles P-C4'-P energy: -2.884
tors. eta vs tors. theta energy: 8.004
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 44
Temperature: 2.266667
Total energy: -28.676713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.676713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.676713 (E_RNA)
where:
Base-Base interactions energy: -2.411
where: short stacking energy: -3.279
Base-Backbone interact. energy: -0.238
local terms energy: -26.028427
where:
bonds (distance) C4'-P energy: -9.218
bonds (distance) P-C4' energy: -9.361
flat angles C4'-P-C4' energy: -5.887
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: 5.952
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 2.277778
Total energy: -24.077102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.077102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.077102 (E_RNA)
where:
Base-Base interactions energy: -3.296
where: short stacking energy: -3.296
Base-Backbone interact. energy: -0.422
local terms energy: -20.359335
where:
bonds (distance) C4'-P energy: -9.774
bonds (distance) P-C4' energy: -7.476
flat angles C4'-P-C4' energy: -11.106
flat angles P-C4'-P energy: -1.671
tors. eta vs tors. theta energy: 9.668
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 44
Temperature: 2.288889
Total energy: -28.939297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.939297 (E_RNA)
where:
Base-Base interactions energy: -4.190
where: short stacking energy: -3.118
Base-Backbone interact. energy: -0.318
local terms energy: -24.431875
where:
bonds (distance) C4'-P energy: -2.200
bonds (distance) P-C4' energy: -14.376
flat angles C4'-P-C4' energy: -11.072
flat angles P-C4'-P energy: -2.948
tors. eta vs tors. theta energy: 6.165
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 44
Temperature: 2.300000
Total energy: -33.299393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.299393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.299393 (E_RNA)
where:
Base-Base interactions energy: -8.612
where: short stacking energy: -3.979
Base-Backbone interact. energy: -0.350
local terms energy: -24.337203
where:
bonds (distance) C4'-P energy: -5.740
bonds (distance) P-C4' energy: -13.096
flat angles C4'-P-C4' energy: -10.056
flat angles P-C4'-P energy: -3.703
tors. eta vs tors. theta energy: 8.258
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 45
Temperature: 2.200000
Total energy: -27.882266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.882266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.882266 (E_RNA)
where:
Base-Base interactions energy: -4.084
where: short stacking energy: -4.084
Base-Backbone interact. energy: -0.290
local terms energy: -23.507761
where:
bonds (distance) C4'-P energy: -13.288
bonds (distance) P-C4' energy: -7.106
flat angles C4'-P-C4' energy: -10.229
flat angles P-C4'-P energy: -1.257
tors. eta vs tors. theta energy: 8.373
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 45
Temperature: 2.211111
Total energy: -32.537718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.537718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.537718 (E_RNA)
where:
Base-Base interactions energy: -1.328
where: short stacking energy: -0.411
Base-Backbone interact. energy: -0.302
local terms energy: -30.907758
where:
bonds (distance) C4'-P energy: -13.599
bonds (distance) P-C4' energy: -15.484
flat angles C4'-P-C4' energy: -13.090
flat angles P-C4'-P energy: 5.461
tors. eta vs tors. theta energy: 5.805
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 2.222222
Total energy: -38.356683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.356683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.356683 (E_RNA)
where:
Base-Base interactions energy: -9.421
where: short stacking energy: -4.131
Base-Backbone interact. energy: -0.209
local terms energy: -28.725910
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -12.070
flat angles C4'-P-C4' energy: -9.787
flat angles P-C4'-P energy: -1.764
tors. eta vs tors. theta energy: 7.346
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 45
Temperature: 2.233333
Total energy: -32.553392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.553392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.553392 (E_RNA)
where:
Base-Base interactions energy: -2.828
where: short stacking energy: -2.828
Base-Backbone interact. energy: -0.176
local terms energy: -29.549008
where:
bonds (distance) C4'-P energy: -15.634
bonds (distance) P-C4' energy: -11.132
flat angles C4'-P-C4' energy: -9.046
flat angles P-C4'-P energy: 0.591
tors. eta vs tors. theta energy: 5.672
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 45
Temperature: 2.244444
Total energy: -29.713558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.713558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.713558 (E_RNA)
where:
Base-Base interactions energy: -7.430
where: short stacking energy: -4.317
Base-Backbone interact. energy: 0.323
local terms energy: -22.606811
where:
bonds (distance) C4'-P energy: -13.717
bonds (distance) P-C4' energy: -11.805
flat angles C4'-P-C4' energy: -1.502
flat angles P-C4'-P energy: -4.141
tors. eta vs tors. theta energy: 8.558
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 45
Temperature: 2.255556
Total energy: -33.973948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.973948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.973948 (E_RNA)
where:
Base-Base interactions energy: -6.968
where: short stacking energy: -6.968
Base-Backbone interact. energy: -0.075
local terms energy: -26.930567
where:
bonds (distance) C4'-P energy: -9.082
bonds (distance) P-C4' energy: -11.875
flat angles C4'-P-C4' energy: -7.506
flat angles P-C4'-P energy: -4.781
tors. eta vs tors. theta energy: 6.313
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 45
Temperature: 2.266667
Total energy: -29.979194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.979194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.979194 (E_RNA)
where:
Base-Base interactions energy: -7.098
where: short stacking energy: -6.480
Base-Backbone interact. energy: 2.514
local terms energy: -25.395256
where:
bonds (distance) C4'-P energy: -12.517
bonds (distance) P-C4' energy: -12.870
flat angles C4'-P-C4' energy: -9.567
flat angles P-C4'-P energy: -0.240
tors. eta vs tors. theta energy: 9.799
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 45
Temperature: 2.277778
Total energy: -29.580568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.580568 (E_RNA)
where:
Base-Base interactions energy: -2.741
where: short stacking energy: -3.070
Base-Backbone interact. energy: -0.250
local terms energy: -26.589742
where:
bonds (distance) C4'-P energy: -8.402
bonds (distance) P-C4' energy: -9.461
flat angles C4'-P-C4' energy: -10.778
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: 9.902
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 45
Temperature: 2.288889
Total energy: -27.653016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.653016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.653016 (E_RNA)
where:
Base-Base interactions energy: -11.732
where: short stacking energy: -10.477
Base-Backbone interact. energy: 5.588
local terms energy: -21.508852
where:
bonds (distance) C4'-P energy: -7.777
bonds (distance) P-C4' energy: -10.209
flat angles C4'-P-C4' energy: -6.351
flat angles P-C4'-P energy: -3.418
tors. eta vs tors. theta energy: 6.246
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 45
Temperature: 2.300000
Total energy: -31.433445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.433445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.433445 (E_RNA)
where:
Base-Base interactions energy: -2.607
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.148
local terms energy: -28.678142
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -8.497
flat angles C4'-P-C4' energy: -11.428
flat angles P-C4'-P energy: -4.339
tors. eta vs tors. theta energy: 8.741
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 46
Temperature: 2.200000
Total energy: -34.641344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.641344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.641344 (E_RNA)
where:
Base-Base interactions energy: -8.934
where: short stacking energy: -6.801
Base-Backbone interact. energy: -0.281
local terms energy: -25.426443
where:
bonds (distance) C4'-P energy: -11.275
bonds (distance) P-C4' energy: -10.110
flat angles C4'-P-C4' energy: -7.728
flat angles P-C4'-P energy: -5.348
tors. eta vs tors. theta energy: 9.035
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 46
Temperature: 2.211111
Total energy: -28.349349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.349349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.349349 (E_RNA)
where:
Base-Base interactions energy: -6.898
where: short stacking energy: -2.752
Base-Backbone interact. energy: 1.527
local terms energy: -22.978692
where:
bonds (distance) C4'-P energy: -6.960
bonds (distance) P-C4' energy: -6.603
flat angles C4'-P-C4' energy: -7.110
flat angles P-C4'-P energy: -3.795
tors. eta vs tors. theta energy: 1.489
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 46
Temperature: 2.222222
Total energy: -32.312099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.312099 (E_RNA)
where:
Base-Base interactions energy: -7.409
where: short stacking energy: -3.330
Base-Backbone interact. energy: -0.169
local terms energy: -24.734340
where:
bonds (distance) C4'-P energy: -9.108
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -3.712
flat angles P-C4'-P energy: -6.473
tors. eta vs tors. theta energy: 10.271
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 2.233333
Total energy: -31.590225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.590225 (E_RNA)
where:
Base-Base interactions energy: -13.503
where: short stacking energy: -8.863
Base-Backbone interact. energy: 0.290
local terms energy: -18.377590
where:
bonds (distance) C4'-P energy: -13.003
bonds (distance) P-C4' energy: -15.504
flat angles C4'-P-C4' energy: -4.199
flat angles P-C4'-P energy: -1.727
tors. eta vs tors. theta energy: 16.056
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 46
Temperature: 2.244444
Total energy: -29.471206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.471206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.471206 (E_RNA)
where:
Base-Base interactions energy: -8.184
where: short stacking energy: -5.559
Base-Backbone interact. energy: -0.171
local terms energy: -21.116974
where:
bonds (distance) C4'-P energy: -12.213
bonds (distance) P-C4' energy: 1.477
flat angles C4'-P-C4' energy: -8.772
flat angles P-C4'-P energy: -4.425
tors. eta vs tors. theta energy: 2.815
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 46
Temperature: 2.255556
Total energy: -28.118785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.118785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.118785 (E_RNA)
where:
Base-Base interactions energy: -7.792
where: short stacking energy: -5.855
Base-Backbone interact. energy: -0.107
local terms energy: -20.220240
where:
bonds (distance) C4'-P energy: -7.771
bonds (distance) P-C4' energy: -7.463
flat angles C4'-P-C4' energy: -4.319
flat angles P-C4'-P energy: -8.684
tors. eta vs tors. theta energy: 8.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 46
Temperature: 2.266667
Total energy: -39.097545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.097545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.097545 (E_RNA)
where:
Base-Base interactions energy: -5.018
where: short stacking energy: -4.093
Base-Backbone interact. energy: 1.036
local terms energy: -35.115003
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -14.992
flat angles C4'-P-C4' energy: -4.958
flat angles P-C4'-P energy: -7.134
tors. eta vs tors. theta energy: 9.890
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 2.277778
Total energy: -34.477406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.477406 (E_RNA)
where:
Base-Base interactions energy: -4.742
where: short stacking energy: -2.338
Base-Backbone interact. energy: -0.338
local terms energy: -29.397222
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -7.273
flat angles C4'-P-C4' energy: -14.452
flat angles P-C4'-P energy: -4.467
tors. eta vs tors. theta energy: 10.334
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 2.288889
Total energy: -27.859193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.859193 (E_RNA)
where:
Base-Base interactions energy: -8.311
where: short stacking energy: -8.311
Base-Backbone interact. energy: -0.199
local terms energy: -19.348500
where:
bonds (distance) C4'-P energy: -11.159
bonds (distance) P-C4' energy: -8.737
flat angles C4'-P-C4' energy: -1.089
flat angles P-C4'-P energy: -4.586
tors. eta vs tors. theta energy: 6.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 46
Temperature: 2.300000
Total energy: -23.301272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.301272 (E_RNA)
where:
Base-Base interactions energy: -1.959
where: short stacking energy: -1.603
Base-Backbone interact. energy: -0.501
local terms energy: -20.840639
where:
bonds (distance) C4'-P energy: -11.781
bonds (distance) P-C4' energy: -11.029
flat angles C4'-P-C4' energy: -2.720
flat angles P-C4'-P energy: -3.741
tors. eta vs tors. theta energy: 8.430
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 2.200000
Total energy: -26.875014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.875014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.875014 (E_RNA)
where:
Base-Base interactions energy: -5.543
where: short stacking energy: -3.546
Base-Backbone interact. energy: -0.404
local terms energy: -20.928797
where:
bonds (distance) C4'-P energy: -18.892
bonds (distance) P-C4' energy: -13.073
flat angles C4'-P-C4' energy: -0.267
flat angles P-C4'-P energy: 1.056
tors. eta vs tors. theta energy: 10.247
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 47
Temperature: 2.211111
Total energy: -32.232397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.232397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.232397 (E_RNA)
where:
Base-Base interactions energy: -7.005
where: short stacking energy: -5.219
Base-Backbone interact. energy: 5.884
local terms energy: -31.112047
where:
bonds (distance) C4'-P energy: -12.094
bonds (distance) P-C4' energy: -9.874
flat angles C4'-P-C4' energy: -11.408
flat angles P-C4'-P energy: -5.217
tors. eta vs tors. theta energy: 7.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 47
Temperature: 2.222222
Total energy: -30.059267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.059267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.059267 (E_RNA)
where:
Base-Base interactions energy: -9.884
where: short stacking energy: -9.884
Base-Backbone interact. energy: 0.860
local terms energy: -21.035142
where:
bonds (distance) C4'-P energy: -6.908
bonds (distance) P-C4' energy: -10.814
flat angles C4'-P-C4' energy: -4.301
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: 7.955
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 47
Temperature: 2.233333
Total energy: -32.074381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.074381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.074381 (E_RNA)
where:
Base-Base interactions energy: -3.269
where: short stacking energy: -3.269
Base-Backbone interact. energy: -0.325
local terms energy: -28.480310
where:
bonds (distance) C4'-P energy: -4.130
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -13.400
flat angles P-C4'-P energy: -5.847
tors. eta vs tors. theta energy: 9.929
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 47
Temperature: 2.244444
Total energy: -31.047739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.047739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.047739 (E_RNA)
where:
Base-Base interactions energy: -4.378
where: short stacking energy: -2.617
Base-Backbone interact. energy: -0.313
local terms energy: -26.356557
where:
bonds (distance) C4'-P energy: -9.706
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -13.648
flat angles P-C4'-P energy: 6.803
tors. eta vs tors. theta energy: 6.876
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 47
Temperature: 2.255556
Total energy: -32.389357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.389357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.389357 (E_RNA)
where:
Base-Base interactions energy: -2.258
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.240
local terms energy: -29.891251
where:
bonds (distance) C4'-P energy: -11.583
bonds (distance) P-C4' energy: -12.121
flat angles C4'-P-C4' energy: -10.551
flat angles P-C4'-P energy: -7.859
tors. eta vs tors. theta energy: 12.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 47
Temperature: 2.266667
Total energy: -24.158195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.158195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.158195 (E_RNA)
where:
Base-Base interactions energy: -3.177
where: short stacking energy: -2.818
Base-Backbone interact. energy: 3.121
local terms energy: -24.102446
where:
bonds (distance) C4'-P energy: -10.899
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -7.356
flat angles P-C4'-P energy: 0.042
tors. eta vs tors. theta energy: 10.546
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 2.277778
Total energy: -38.276188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.276188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.276188 (E_RNA)
where:
Base-Base interactions energy: -1.376
where: short stacking energy: -1.678
Base-Backbone interact. energy: 0.352
local terms energy: -37.251576
where:
bonds (distance) C4'-P energy: -9.267
bonds (distance) P-C4' energy: -15.534
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: -6.684
tors. eta vs tors. theta energy: 4.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 47
Temperature: 2.288889
Total energy: -27.720581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.720581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.720581 (E_RNA)
where:
Base-Base interactions energy: -6.637
where: short stacking energy: -4.950
Base-Backbone interact. energy: -0.279
local terms energy: -20.804655
where:
bonds (distance) C4'-P energy: -10.174
bonds (distance) P-C4' energy: -9.896
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: 2.791
tors. eta vs tors. theta energy: 5.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 47
Temperature: 2.300000
Total energy: -28.845595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.845595 (E_RNA)
where:
Base-Base interactions energy: -10.330
where: short stacking energy: -8.337
Base-Backbone interact. energy: -0.310
local terms energy: -18.205020
where:
bonds (distance) C4'-P energy: -11.954
bonds (distance) P-C4' energy: -2.030
flat angles C4'-P-C4' energy: -11.538
flat angles P-C4'-P energy: -1.942
tors. eta vs tors. theta energy: 9.259
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 48
Temperature: 2.200000
Total energy: -26.708365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.708365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.708365 (E_RNA)
where:
Base-Base interactions energy: -1.181
where: short stacking energy: -0.209
Base-Backbone interact. energy: -0.368
local terms energy: -25.158971
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -16.217
flat angles C4'-P-C4' energy: -1.328
flat angles P-C4'-P energy: -7.604
tors. eta vs tors. theta energy: 13.153
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 48
Temperature: 2.211111
Total energy: -40.632099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.632099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.632099 (E_RNA)
where:
Base-Base interactions energy: -11.785
where: short stacking energy: -4.689
Base-Backbone interact. energy: 0.783
local terms energy: -29.630476
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -0.406
flat angles P-C4'-P energy: -4.035
tors. eta vs tors. theta energy: 8.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 48
Temperature: 2.222222
Total energy: -28.228796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.228796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.228796 (E_RNA)
where:
Base-Base interactions energy: -4.133
where: short stacking energy: -1.657
Base-Backbone interact. energy: 2.755
local terms energy: -26.851141
where:
bonds (distance) C4'-P energy: -9.203
bonds (distance) P-C4' energy: -12.375
flat angles C4'-P-C4' energy: -14.407
flat angles P-C4'-P energy: -4.507
tors. eta vs tors. theta energy: 13.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 48
Temperature: 2.233333
Total energy: -39.467499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.467499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.467499 (E_RNA)
where:
Base-Base interactions energy: -2.130
where: short stacking energy: -1.213
Base-Backbone interact. energy: -0.434
local terms energy: -36.903449
where:
bonds (distance) C4'-P energy: -17.188
bonds (distance) P-C4' energy: -11.851
flat angles C4'-P-C4' energy: -4.880
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: 9.029
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 48
Temperature: 2.244444
Total energy: -32.476417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.476417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.476417 (E_RNA)
where:
Base-Base interactions energy: -6.260
where: short stacking energy: -6.141
Base-Backbone interact. energy: -0.427
local terms energy: -25.789421
where:
bonds (distance) C4'-P energy: -13.034
bonds (distance) P-C4' energy: -5.279
flat angles C4'-P-C4' energy: -7.839
flat angles P-C4'-P energy: -5.059
tors. eta vs tors. theta energy: 5.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 48
Temperature: 2.255556
Total energy: -34.930012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.930012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.930012 (E_RNA)
where:
Base-Base interactions energy: -8.352
where: short stacking energy: -5.187
Base-Backbone interact. energy: 1.673
local terms energy: -28.250865
where:
bonds (distance) C4'-P energy: -9.375
bonds (distance) P-C4' energy: -15.611
flat angles C4'-P-C4' energy: -14.284
flat angles P-C4'-P energy: 5.162
tors. eta vs tors. theta energy: 5.857
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 48
Temperature: 2.266667
Total energy: -31.065361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.065361 (E_RNA)
where:
Base-Base interactions energy: -11.445
where: short stacking energy: -9.301
Base-Backbone interact. energy: 1.214
local terms energy: -20.833916
where:
bonds (distance) C4'-P energy: -7.686
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -2.310
flat angles P-C4'-P energy: 1.049
tors. eta vs tors. theta energy: 5.550
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 48
Temperature: 2.277778
Total energy: -35.695403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.695403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.695403 (E_RNA)
where:
Base-Base interactions energy: -5.227
where: short stacking energy: -3.366
Base-Backbone interact. energy: -0.243
local terms energy: -30.225036
where:
bonds (distance) C4'-P energy: -11.316
bonds (distance) P-C4' energy: -11.212
flat angles C4'-P-C4' energy: -16.582
flat angles P-C4'-P energy: -0.794
tors. eta vs tors. theta energy: 9.680
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 48
Temperature: 2.288889
Total energy: -33.712174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.712174 (E_RNA)
where:
Base-Base interactions energy: -12.817
where: short stacking energy: -12.964
Base-Backbone interact. energy: -0.465
local terms energy: -20.429616
where:
bonds (distance) C4'-P energy: -10.551
bonds (distance) P-C4' energy: -9.012
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -0.518
tors. eta vs tors. theta energy: 8.043
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 48
Temperature: 2.300000
Total energy: -27.957227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.957227 (E_RNA)
where:
Base-Base interactions energy: -3.286
where: short stacking energy: -3.286
Base-Backbone interact. energy: 0.278
local terms energy: -24.949374
where:
bonds (distance) C4'-P energy: -7.144
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -4.616
flat angles P-C4'-P energy: -3.900
tors. eta vs tors. theta energy: 7.861
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 49
Temperature: 2.200000
Total energy: -32.274612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.274612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.274612 (E_RNA)
where:
Base-Base interactions energy: -4.330
where: short stacking energy: -3.473
Base-Backbone interact. energy: -0.476
local terms energy: -27.468464
where:
bonds (distance) C4'-P energy: -10.745
bonds (distance) P-C4' energy: -12.036
flat angles C4'-P-C4' energy: -0.544
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: 0.908
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 49
Temperature: 2.211111
Total energy: -36.080795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.080795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.080795 (E_RNA)
where:
Base-Base interactions energy: -4.556
where: short stacking energy: -3.635
Base-Backbone interact. energy: -0.435
local terms energy: -31.089498
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -12.740
flat angles C4'-P-C4' energy: -9.452
flat angles P-C4'-P energy: -2.198
tors. eta vs tors. theta energy: 10.778
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 49
Temperature: 2.222222
Total energy: -37.143155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.143155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.143155 (E_RNA)
where:
Base-Base interactions energy: -8.667
where: short stacking energy: -8.588
Base-Backbone interact. energy: -0.139
local terms energy: -28.337118
where:
bonds (distance) C4'-P energy: -9.382
bonds (distance) P-C4' energy: -6.190
flat angles C4'-P-C4' energy: -12.025
flat angles P-C4'-P energy: -7.263
tors. eta vs tors. theta energy: 6.523
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 49
Temperature: 2.233333
Total energy: -33.287690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.287690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.287690 (E_RNA)
where:
Base-Base interactions energy: -5.504
where: short stacking energy: -3.423
Base-Backbone interact. energy: 0.152
local terms energy: -27.936054
where:
bonds (distance) C4'-P energy: -11.851
bonds (distance) P-C4' energy: -10.745
flat angles C4'-P-C4' energy: -9.705
flat angles P-C4'-P energy: -0.489
tors. eta vs tors. theta energy: 4.853
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 49
Temperature: 2.244444
Total energy: -33.357205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.357205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.357205 (E_RNA)
where:
Base-Base interactions energy: -4.383
where: short stacking energy: -2.886
Base-Backbone interact. energy: 3.619
local terms energy: -32.592779
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -12.986
flat angles C4'-P-C4' energy: -12.506
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: 12.124
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 2.255556
Total energy: -32.757149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.757149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.757149 (E_RNA)
where:
Base-Base interactions energy: -14.148
where: short stacking energy: -16.335
Base-Backbone interact. energy: -0.344
local terms energy: -18.264415
where:
bonds (distance) C4'-P energy: -1.570
bonds (distance) P-C4' energy: -9.262
flat angles C4'-P-C4' energy: -3.870
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: 5.128
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 2.266667
Total energy: -28.718391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.718391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.718391 (E_RNA)
where:
Base-Base interactions energy: -6.637
where: short stacking energy: -4.815
Base-Backbone interact. energy: 0.865
local terms energy: -22.946084
where:
bonds (distance) C4'-P energy: -13.647
bonds (distance) P-C4' energy: -14.319
flat angles C4'-P-C4' energy: -2.655
flat angles P-C4'-P energy: -0.036
tors. eta vs tors. theta energy: 7.711
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 2.277778
Total energy: -29.658236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.658236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.658236 (E_RNA)
where:
Base-Base interactions energy: -2.636
where: short stacking energy: -0.952
Base-Backbone interact. energy: 1.488
local terms energy: -28.509543
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -15.316
flat angles C4'-P-C4' energy: -7.532
flat angles P-C4'-P energy: -5.338
tors. eta vs tors. theta energy: 8.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 49
Temperature: 2.288889
Total energy: -27.853850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.853850 (E_RNA)
where:
Base-Base interactions energy: -6.875
where: short stacking energy: -6.426
Base-Backbone interact. energy: -1.148
local terms energy: -19.831701
where:
bonds (distance) C4'-P energy: -6.615
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -3.201
flat angles P-C4'-P energy: -3.609
tors. eta vs tors. theta energy: 10.996
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 49
Temperature: 2.300000
Total energy: -33.247204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.247204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.247204 (E_RNA)
where:
Base-Base interactions energy: -10.062
where: short stacking energy: -13.560
Base-Backbone interact. energy: 1.192
local terms energy: -24.377649
where:
bonds (distance) C4'-P energy: -11.533
bonds (distance) P-C4' energy: -10.679
flat angles C4'-P-C4' energy: -7.352
flat angles P-C4'-P energy: -0.036
tors. eta vs tors. theta energy: 5.222
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 50
Temperature: 2.200000
Total energy: -31.887169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.887169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.887169 (E_RNA)
where:
Base-Base interactions energy: -7.391
where: short stacking energy: -1.805
Base-Backbone interact. energy: 1.696
local terms energy: -26.192304
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -12.199
flat angles C4'-P-C4' energy: -7.794
flat angles P-C4'-P energy: 0.794
tors. eta vs tors. theta energy: 10.687
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 50
Temperature: 2.211111
Total energy: -32.967963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.967963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.967963 (E_RNA)
where:
Base-Base interactions energy: -3.149
where: short stacking energy: -3.053
Base-Backbone interact. energy: -0.468
local terms energy: -29.350938
where:
bonds (distance) C4'-P energy: -9.102
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -2.146
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: 12.789
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 50
Temperature: 2.222222
Total energy: -33.864298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.864298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.864298 (E_RNA)
where:
Base-Base interactions energy: -4.277
where: short stacking energy: -3.919
Base-Backbone interact. energy: -0.017
local terms energy: -29.571147
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -5.267
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: 9.459
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 50
Temperature: 2.233333
Total energy: -30.244764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.244764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.244764 (E_RNA)
where:
Base-Base interactions energy: -3.895
where: short stacking energy: -0.963
Base-Backbone interact. energy: -0.460
local terms energy: -25.889731
where:
bonds (distance) C4'-P energy: -9.098
bonds (distance) P-C4' energy: -13.103
flat angles C4'-P-C4' energy: -5.771
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: 9.990
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 50
Temperature: 2.244444
Total energy: -30.032032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.032032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.032032 (E_RNA)
where:
Base-Base interactions energy: -0.116
where: short stacking energy: 0.000
Base-Backbone interact. energy: 0.143
local terms energy: -30.058925
where:
bonds (distance) C4'-P energy: -11.314
bonds (distance) P-C4' energy: -12.937
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: 11.568
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 50
Temperature: 2.255556
Total energy: -30.061123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.061123 (E_RNA)
where:
Base-Base interactions energy: -3.954
where: short stacking energy: -3.510
Base-Backbone interact. energy: -0.125
local terms energy: -25.981412
where:
bonds (distance) C4'-P energy: -12.293
bonds (distance) P-C4' energy: -10.798
flat angles C4'-P-C4' energy: -7.952
flat angles P-C4'-P energy: -0.388
tors. eta vs tors. theta energy: 5.449
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 50
Temperature: 2.266667
Total energy: -23.293936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.293936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.293936 (E_RNA)
where:
Base-Base interactions energy: -5.629
where: short stacking energy: -6.529
Base-Backbone interact. energy: 1.387
local terms energy: -19.051792
where:
bonds (distance) C4'-P energy: -10.601
bonds (distance) P-C4' energy: -10.008
flat angles C4'-P-C4' energy: -6.740
flat angles P-C4'-P energy: 0.435
tors. eta vs tors. theta energy: 7.862
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 50
Temperature: 2.277778
Total energy: -35.164696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.164696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.164696 (E_RNA)
where:
Base-Base interactions energy: -9.566
where: short stacking energy: -5.038
Base-Backbone interact. energy: -0.821
local terms energy: -24.778136
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -10.625
flat angles C4'-P-C4' energy: -5.060
flat angles P-C4'-P energy: -4.095
tors. eta vs tors. theta energy: 11.929
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 50
Temperature: 2.288889
Total energy: -26.335094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.335094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.335094 (E_RNA)
where:
Base-Base interactions energy: -1.280
where: short stacking energy: -1.280
Base-Backbone interact. energy: -0.218
local terms energy: -24.836790
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -13.986
flat angles C4'-P-C4' energy: -8.658
flat angles P-C4'-P energy: -3.499
tors. eta vs tors. theta energy: 13.144
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 50
Temperature: 2.300000
Total energy: -28.060177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.060177 (E_RNA)
where:
Base-Base interactions energy: -10.451
where: short stacking energy: -8.414
Base-Backbone interact. energy: 4.609
local terms energy: -22.218046
where:
bonds (distance) C4'-P energy: -14.174
bonds (distance) P-C4' energy: -4.183
flat angles C4'-P-C4' energy: -5.838
flat angles P-C4'-P energy: -0.269
tors. eta vs tors. theta energy: 2.246
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 51
Temperature: 2.200000
Total energy: -31.267291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.267291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.267291 (E_RNA)
where:
Base-Base interactions energy: -6.766
where: short stacking energy: -2.494
Base-Backbone interact. energy: -0.159
local terms energy: -24.342956
where:
bonds (distance) C4'-P energy: -6.830
bonds (distance) P-C4' energy: -7.986
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -3.141
tors. eta vs tors. theta energy: 8.695
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 51
Temperature: 2.211111
Total energy: -33.025662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.025662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.025662 (E_RNA)
where:
Base-Base interactions energy: -0.482
where: short stacking energy: 0.600
Base-Backbone interact. energy: -0.426
local terms energy: -32.117818
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -10.364
flat angles C4'-P-C4' energy: -6.292
flat angles P-C4'-P energy: -6.878
tors. eta vs tors. theta energy: 8.727
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 2.222222
Total energy: -34.539089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.539089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.539089 (E_RNA)
where:
Base-Base interactions energy: -4.079
where: short stacking energy: -4.226
Base-Backbone interact. energy: 0.541
local terms energy: -31.000830
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -10.775
flat angles C4'-P-C4' energy: -9.568
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: 8.973
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 51
Temperature: 2.233333
Total energy: -31.221668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.221668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.221668 (E_RNA)
where:
Base-Base interactions energy: -1.036
where: short stacking energy: -0.801
Base-Backbone interact. energy: -0.238
local terms energy: -29.947387
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -7.891
flat angles P-C4'-P energy: 2.081
tors. eta vs tors. theta energy: 9.787
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 51
Temperature: 2.244444
Total energy: -33.437906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.437906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.437906 (E_RNA)
where:
Base-Base interactions energy: -3.663
where: short stacking energy: -3.663
Base-Backbone interact. energy: 0.930
local terms energy: -30.705493
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -16.080
flat angles C4'-P-C4' energy: -10.012
flat angles P-C4'-P energy: -4.442
tors. eta vs tors. theta energy: 12.055
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 51
Temperature: 2.255556
Total energy: -35.160062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.160062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.160062 (E_RNA)
where:
Base-Base interactions energy: -5.624
where: short stacking energy: -5.624
Base-Backbone interact. energy: -0.129
local terms energy: -29.406965
where:
bonds (distance) C4'-P energy: -10.989
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -8.260
flat angles P-C4'-P energy: -4.165
tors. eta vs tors. theta energy: 5.659
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 51
Temperature: 2.266667
Total energy: -45.605312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -45.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -45.605312 (E_RNA)
where:
Base-Base interactions energy: -8.999
where: short stacking energy: -8.078
Base-Backbone interact. energy: 2.537
local terms energy: -39.143057
where:
bonds (distance) C4'-P energy: -12.381
bonds (distance) P-C4' energy: -15.613
flat angles C4'-P-C4' energy: -6.093
flat angles P-C4'-P energy: -8.194
tors. eta vs tors. theta energy: 3.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 51
Temperature: 2.277778
Total energy: -35.774849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.774849 (E_RNA)
where:
Base-Base interactions energy: -5.684
where: short stacking energy: -5.238
Base-Backbone interact. energy: -0.777
local terms energy: -29.313347
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -8.418
flat angles C4'-P-C4' energy: -4.778
flat angles P-C4'-P energy: -9.151
tors. eta vs tors. theta energy: 8.205
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 51
Temperature: 2.288889
Total energy: -29.892221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.892221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.892221 (E_RNA)
where:
Base-Base interactions energy: -12.444
where: short stacking energy: -9.754
Base-Backbone interact. energy: -0.383
local terms energy: -17.065443
where:
bonds (distance) C4'-P energy: -7.838
bonds (distance) P-C4' energy: -6.273
flat angles C4'-P-C4' energy: -12.107
flat angles P-C4'-P energy: 2.308
tors. eta vs tors. theta energy: 6.845
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 51
Temperature: 2.300000
Total energy: -32.093932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.093932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.093932 (E_RNA)
where:
Base-Base interactions energy: -5.755
where: short stacking energy: -1.039
Base-Backbone interact. energy: -0.559
local terms energy: -25.779398
where:
bonds (distance) C4'-P energy: -13.676
bonds (distance) P-C4' energy: -12.699
flat angles C4'-P-C4' energy: -5.784
flat angles P-C4'-P energy: 0.817
tors. eta vs tors. theta energy: 5.563
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 52
Temperature: 2.200000
Total energy: -26.278055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.278055 (E_RNA)
where:
Base-Base interactions energy: -10.959
where: short stacking energy: -8.170
Base-Backbone interact. energy: -0.820
local terms energy: -14.499442
where:
bonds (distance) C4'-P energy: -12.228
bonds (distance) P-C4' energy: -12.300
flat angles C4'-P-C4' energy: 0.315
flat angles P-C4'-P energy: -1.280
tors. eta vs tors. theta energy: 10.993
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 52
Temperature: 2.211111
Total energy: -39.587643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.587643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.587643 (E_RNA)
where:
Base-Base interactions energy: -4.341
where: short stacking energy: -2.030
Base-Backbone interact. energy: -0.182
local terms energy: -35.064319
where:
bonds (distance) C4'-P energy: -14.336
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -13.501
flat angles P-C4'-P energy: -0.321
tors. eta vs tors. theta energy: 7.756
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 52
Temperature: 2.222222
Total energy: -31.688472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.688472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.688472 (E_RNA)
where:
Base-Base interactions energy: -2.726
where: short stacking energy: -1.403
Base-Backbone interact. energy: -0.238
local terms energy: -28.724218
where:
bonds (distance) C4'-P energy: -7.711
bonds (distance) P-C4' energy: -12.212
flat angles C4'-P-C4' energy: -6.387
flat angles P-C4'-P energy: -8.057
tors. eta vs tors. theta energy: 5.641
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 2.233333
Total energy: -39.619875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.619875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.619875 (E_RNA)
where:
Base-Base interactions energy: -6.883
where: short stacking energy: -3.395
Base-Backbone interact. energy: 1.710
local terms energy: -34.446430
where:
bonds (distance) C4'-P energy: -14.613
bonds (distance) P-C4' energy: -15.668
flat angles C4'-P-C4' energy: -8.831
flat angles P-C4'-P energy: -6.704
tors. eta vs tors. theta energy: 11.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 52
Temperature: 2.244444
Total energy: -29.702391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.702391 (E_RNA)
where:
Base-Base interactions energy: -2.628
where: short stacking energy: -0.908
Base-Backbone interact. energy: -0.163
local terms energy: -26.911181
where:
bonds (distance) C4'-P energy: -14.471
bonds (distance) P-C4' energy: -6.724
flat angles C4'-P-C4' energy: -6.201
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: 9.484
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 52
Temperature: 2.255556
Total energy: -30.789569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.789569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.789569 (E_RNA)
where:
Base-Base interactions energy: -7.474
where: short stacking energy: -5.825
Base-Backbone interact. energy: 2.237
local terms energy: -25.553308
where:
bonds (distance) C4'-P energy: -7.517
bonds (distance) P-C4' energy: -14.671
flat angles C4'-P-C4' energy: -4.673
flat angles P-C4'-P energy: -6.768
tors. eta vs tors. theta energy: 8.075
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 52
Temperature: 2.266667
Total energy: -44.278492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -44.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -44.278492 (E_RNA)
where:
Base-Base interactions energy: -8.504
where: short stacking energy: -8.504
Base-Backbone interact. energy: 0.498
local terms energy: -36.272932
where:
bonds (distance) C4'-P energy: -10.987
bonds (distance) P-C4' energy: -13.381
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -7.088
tors. eta vs tors. theta energy: 1.657
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 52
Temperature: 2.277778
Total energy: -35.389494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.389494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.389494 (E_RNA)
where:
Base-Base interactions energy: -9.224
where: short stacking energy: -8.798
Base-Backbone interact. energy: 1.051
local terms energy: -27.216268
where:
bonds (distance) C4'-P energy: -10.948
bonds (distance) P-C4' energy: -7.337
flat angles C4'-P-C4' energy: -10.494
flat angles P-C4'-P energy: -5.468
tors. eta vs tors. theta energy: 7.031
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 52
Temperature: 2.288889
Total energy: -22.272824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.272824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.272824 (E_RNA)
where:
Base-Base interactions energy: -9.695
where: short stacking energy: -9.695
Base-Backbone interact. energy: 1.034
local terms energy: -13.611836
where:
bonds (distance) C4'-P energy: -10.359
bonds (distance) P-C4' energy: -7.682
flat angles C4'-P-C4' energy: -5.460
flat angles P-C4'-P energy: 5.351
tors. eta vs tors. theta energy: 4.539
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 52
Temperature: 2.300000
Total energy: -35.742682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.742682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.742682 (E_RNA)
where:
Base-Base interactions energy: -9.684
where: short stacking energy: -7.443
Base-Backbone interact. energy: 0.079
local terms energy: -26.138007
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -11.134
flat angles C4'-P-C4' energy: -4.022
flat angles P-C4'-P energy: -1.212
tors. eta vs tors. theta energy: 7.703
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 53
Temperature: 2.200000
Total energy: -34.323139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.323139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.323139 (E_RNA)
where:
Base-Base interactions energy: -3.633
where: short stacking energy: -3.326
Base-Backbone interact. energy: -0.243
local terms energy: -30.447647
where:
bonds (distance) C4'-P energy: -13.426
bonds (distance) P-C4' energy: -13.413
flat angles C4'-P-C4' energy: -9.049
flat angles P-C4'-P energy: -3.888
tors. eta vs tors. theta energy: 9.329
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 53
Temperature: 2.211111
Total energy: -29.357030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.357030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.357030 (E_RNA)
where:
Base-Base interactions energy: -8.588
where: short stacking energy: -5.377
Base-Backbone interact. energy: -0.540
local terms energy: -20.228647
where:
bonds (distance) C4'-P energy: -10.328
bonds (distance) P-C4' energy: -14.980
flat angles C4'-P-C4' energy: -1.162
flat angles P-C4'-P energy: -5.423
tors. eta vs tors. theta energy: 11.664
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 2.222222
Total energy: -35.233207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.233207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.233207 (E_RNA)
where:
Base-Base interactions energy: -3.685
where: short stacking energy: -2.849
Base-Backbone interact. energy: -0.818
local terms energy: -30.730665
where:
bonds (distance) C4'-P energy: -12.332
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -3.039
flat angles P-C4'-P energy: -8.150
tors. eta vs tors. theta energy: 11.630
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 2.233333
Total energy: -29.303435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.303435 (E_RNA)
where:
Base-Base interactions energy: -9.084
where: short stacking energy: -7.709
Base-Backbone interact. energy: -0.290
local terms energy: -19.929582
where:
bonds (distance) C4'-P energy: -7.902
bonds (distance) P-C4' energy: -12.438
flat angles C4'-P-C4' energy: -3.078
flat angles P-C4'-P energy: -4.319
tors. eta vs tors. theta energy: 7.808
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 53
Temperature: 2.244444
Total energy: -30.096802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.096802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.096802 (E_RNA)
where:
Base-Base interactions energy: -1.977
where: short stacking energy: -1.901
Base-Backbone interact. energy: -0.511
local terms energy: -27.609246
where:
bonds (distance) C4'-P energy: -8.033
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -15.189
flat angles P-C4'-P energy: -0.224
tors. eta vs tors. theta energy: 11.123
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 2.255556
Total energy: -35.143624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.143624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.143624 (E_RNA)
where:
Base-Base interactions energy: -6.750
where: short stacking energy: -6.681
Base-Backbone interact. energy: 0.477
local terms energy: -28.870610
where:
bonds (distance) C4'-P energy: -5.382
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -1.553
flat angles P-C4'-P energy: -7.777
tors. eta vs tors. theta energy: 2.695
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 53
Temperature: 2.266667
Total energy: -28.406296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.406296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.406296 (E_RNA)
where:
Base-Base interactions energy: -1.183
where: short stacking energy: -1.183
Base-Backbone interact. energy: -0.764
local terms energy: -26.459734
where:
bonds (distance) C4'-P energy: -11.062
bonds (distance) P-C4' energy: -15.131
flat angles C4'-P-C4' energy: -4.557
flat angles P-C4'-P energy: -3.257
tors. eta vs tors. theta energy: 7.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 53
Temperature: 2.277778
Total energy: -33.740104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.740104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.740104 (E_RNA)
where:
Base-Base interactions energy: -9.389
where: short stacking energy: -9.889
Base-Backbone interact. energy: -0.726
local terms energy: -23.625305
where:
bonds (distance) C4'-P energy: -7.185
bonds (distance) P-C4' energy: -9.726
flat angles C4'-P-C4' energy: -8.450
flat angles P-C4'-P energy: -5.864
tors. eta vs tors. theta energy: 7.600
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 53
Temperature: 2.288889
Total energy: -28.712171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.712171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.712171 (E_RNA)
where:
Base-Base interactions energy: -9.249
where: short stacking energy: -9.249
Base-Backbone interact. energy: -0.518
local terms energy: -18.944818
where:
bonds (distance) C4'-P energy: -9.234
bonds (distance) P-C4' energy: -13.344
flat angles C4'-P-C4' energy: 0.732
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: 9.809
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 53
Temperature: 2.300000
Total energy: -29.784770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.784770 (E_RNA)
where:
Base-Base interactions energy: -9.807
where: short stacking energy: -7.656
Base-Backbone interact. energy: -0.414
local terms energy: -19.563096
where:
bonds (distance) C4'-P energy: -9.681
bonds (distance) P-C4' energy: -9.429
flat angles C4'-P-C4' energy: -8.695
flat angles P-C4'-P energy: 2.800
tors. eta vs tors. theta energy: 5.441
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 2.200000
Total energy: -40.059542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.059542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.059542 (E_RNA)
where:
Base-Base interactions energy: -5.905
where: short stacking energy: -3.424
Base-Backbone interact. energy: 2.181
local terms energy: -36.335193
where:
bonds (distance) C4'-P energy: -8.088
bonds (distance) P-C4' energy: -11.157
flat angles C4'-P-C4' energy: -14.927
flat angles P-C4'-P energy: -8.188
tors. eta vs tors. theta energy: 6.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 54
Temperature: 2.211111
Total energy: -31.834652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.834652 (E_RNA)
where:
Base-Base interactions energy: -5.924
where: short stacking energy: -5.577
Base-Backbone interact. energy: -0.460
local terms energy: -25.450178
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -12.887
flat angles C4'-P-C4' energy: 0.088
flat angles P-C4'-P energy: -12.699
tors. eta vs tors. theta energy: 11.124
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 2.222222
Total energy: -31.065491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.065491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.065491 (E_RNA)
where:
Base-Base interactions energy: -9.315
where: short stacking energy: -9.315
Base-Backbone interact. energy: -0.057
local terms energy: -21.693068
where:
bonds (distance) C4'-P energy: -8.919
bonds (distance) P-C4' energy: -10.846
flat angles C4'-P-C4' energy: -6.954
flat angles P-C4'-P energy: -6.211
tors. eta vs tors. theta energy: 11.238
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 54
Temperature: 2.233333
Total energy: -36.683988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.683988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.683988 (E_RNA)
where:
Base-Base interactions energy: -9.276
where: short stacking energy: -8.431
Base-Backbone interact. energy: -0.095
local terms energy: -27.312977
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -11.517
flat angles C4'-P-C4' energy: -1.886
flat angles P-C4'-P energy: -7.795
tors. eta vs tors. theta energy: 5.326
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 2.244444
Total energy: -33.063978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.063978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.063978 (E_RNA)
where:
Base-Base interactions energy: -6.140
where: short stacking energy: -4.394
Base-Backbone interact. energy: -0.562
local terms energy: -26.361134
where:
bonds (distance) C4'-P energy: -9.618
bonds (distance) P-C4' energy: -12.413
flat angles C4'-P-C4' energy: -6.499
flat angles P-C4'-P energy: -4.651
tors. eta vs tors. theta energy: 6.820
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 54
Temperature: 2.255556
Total energy: -31.757797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.757797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.757797 (E_RNA)
where:
Base-Base interactions energy: -11.742
where: short stacking energy: -8.219
Base-Backbone interact. energy: 0.980
local terms energy: -20.995623
where:
bonds (distance) C4'-P energy: -1.798
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -8.325
flat angles P-C4'-P energy: -0.379
tors. eta vs tors. theta energy: 5.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 54
Temperature: 2.266667
Total energy: -35.778220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.778220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.778220 (E_RNA)
where:
Base-Base interactions energy: -2.729
where: short stacking energy: -2.392
Base-Backbone interact. energy: 0.750
local terms energy: -33.798761
where:
bonds (distance) C4'-P energy: -5.707
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -5.585
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: 2.091
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 2.277778
Total energy: -29.707551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.707551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.707551 (E_RNA)
where:
Base-Base interactions energy: -0.392
where: short stacking energy: -0.782
Base-Backbone interact. energy: 0.313
local terms energy: -29.628924
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -8.659
flat angles P-C4'-P energy: 1.816
tors. eta vs tors. theta energy: 6.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 2.288889
Total energy: -35.505457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.505457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.505457 (E_RNA)
where:
Base-Base interactions energy: -13.163
where: short stacking energy: -13.070
Base-Backbone interact. energy: -0.242
local terms energy: -22.100666
where:
bonds (distance) C4'-P energy: -3.928
bonds (distance) P-C4' energy: -4.255
flat angles C4'-P-C4' energy: -12.709
flat angles P-C4'-P energy: -2.371
tors. eta vs tors. theta energy: 1.163
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 54
Temperature: 2.300000
Total energy: -29.223071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.223071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.223071 (E_RNA)
where:
Base-Base interactions energy: -4.801
where: short stacking energy: -4.226
Base-Backbone interact. energy: -1.142
local terms energy: -23.280536
where:
bonds (distance) C4'-P energy: -11.042
bonds (distance) P-C4' energy: -12.192
flat angles C4'-P-C4' energy: -9.060
flat angles P-C4'-P energy: 2.373
tors. eta vs tors. theta energy: 6.641
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 2.200000
Total energy: -31.254765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.254765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.254765 (E_RNA)
where:
Base-Base interactions energy: -1.333
where: short stacking energy: -0.752
Base-Backbone interact. energy: -0.747
local terms energy: -29.174181
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -5.085
flat angles P-C4'-P energy: -4.998
tors. eta vs tors. theta energy: 11.042
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 55
Temperature: 2.211111
Total energy: -33.669363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.669363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.669363 (E_RNA)
where:
Base-Base interactions energy: -6.928
where: short stacking energy: -4.991
Base-Backbone interact. energy: -0.524
local terms energy: -26.217579
where:
bonds (distance) C4'-P energy: -10.308
bonds (distance) P-C4' energy: -6.845
flat angles C4'-P-C4' energy: -10.733
flat angles P-C4'-P energy: -10.337
tors. eta vs tors. theta energy: 12.006
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 55
Temperature: 2.222222
Total energy: -31.560673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.560673 (E_RNA)
where:
Base-Base interactions energy: -4.896
where: short stacking energy: -4.896
Base-Backbone interact. energy: -0.257
local terms energy: -26.407754
where:
bonds (distance) C4'-P energy: -8.726
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -3.877
flat angles P-C4'-P energy: -3.200
tors. eta vs tors. theta energy: 6.766
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 55
Temperature: 2.233333
Total energy: -34.426878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.426878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.426878 (E_RNA)
where:
Base-Base interactions energy: -5.936
where: short stacking energy: -5.932
Base-Backbone interact. energy: 0.007
local terms energy: -28.498225
where:
bonds (distance) C4'-P energy: -9.424
bonds (distance) P-C4' energy: -6.561
flat angles C4'-P-C4' energy: -8.504
flat angles P-C4'-P energy: -6.669
tors. eta vs tors. theta energy: 2.659
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 2.244444
Total energy: -31.531133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.531133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.531133 (E_RNA)
where:
Base-Base interactions energy: -1.897
where: short stacking energy: -1.112
Base-Backbone interact. energy: 0.952
local terms energy: -30.585333
where:
bonds (distance) C4'-P energy: -8.894
bonds (distance) P-C4' energy: -12.152
flat angles C4'-P-C4' energy: -16.801
flat angles P-C4'-P energy: -6.007
tors. eta vs tors. theta energy: 13.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 55
Temperature: 2.255556
Total energy: -37.217347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.217347 (E_RNA)
where:
Base-Base interactions energy: -11.967
where: short stacking energy: -10.700
Base-Backbone interact. energy: -0.234
local terms energy: -25.017149
where:
bonds (distance) C4'-P energy: -8.439
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -13.846
flat angles P-C4'-P energy: -4.707
tors. eta vs tors. theta energy: 10.597
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 55
Temperature: 2.266667
Total energy: -29.460132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.460132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.460132 (E_RNA)
where:
Base-Base interactions energy: -7.500
where: short stacking energy: -7.500
Base-Backbone interact. energy: -0.333
local terms energy: -21.626577
where:
bonds (distance) C4'-P energy: -5.368
bonds (distance) P-C4' energy: -11.645
flat angles C4'-P-C4' energy: -12.194
flat angles P-C4'-P energy: -0.822
tors. eta vs tors. theta energy: 8.402
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 55
Temperature: 2.277778
Total energy: -27.587924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.587924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.587924 (E_RNA)
where:
Base-Base interactions energy: -1.523
where: short stacking energy: -1.523
Base-Backbone interact. energy: 3.334
local terms energy: -29.398734
where:
bonds (distance) C4'-P energy: -12.995
bonds (distance) P-C4' energy: -5.984
flat angles C4'-P-C4' energy: -9.240
flat angles P-C4'-P energy: -6.995
tors. eta vs tors. theta energy: 5.816
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 55
Temperature: 2.288889
Total energy: -30.079000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.079000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.079000 (E_RNA)
where:
Base-Base interactions energy: -11.249
where: short stacking energy: -9.362
Base-Backbone interact. energy: -0.240
local terms energy: -18.590850
where:
bonds (distance) C4'-P energy: -11.159
bonds (distance) P-C4' energy: -7.664
flat angles C4'-P-C4' energy: -9.385
flat angles P-C4'-P energy: 0.711
tors. eta vs tors. theta energy: 8.907
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 55
Temperature: 2.300000
Total energy: -28.010958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.010958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.010958 (E_RNA)
where:
Base-Base interactions energy: -6.631
where: short stacking energy: -6.631
Base-Backbone interact. energy: 0.615
local terms energy: -21.995861
where:
bonds (distance) C4'-P energy: -14.335
bonds (distance) P-C4' energy: -11.102
flat angles C4'-P-C4' energy: 2.637
flat angles P-C4'-P energy: -2.656
tors. eta vs tors. theta energy: 3.461
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 56
Temperature: 2.200000
Total energy: -26.955776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.955776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.955776 (E_RNA)
where:
Base-Base interactions energy: 0.700
where: short stacking energy: 0.700
Base-Backbone interact. energy: -0.096
local terms energy: -27.560144
where:
bonds (distance) C4'-P energy: -9.019
bonds (distance) P-C4' energy: -14.181
flat angles C4'-P-C4' energy: -9.829
flat angles P-C4'-P energy: -2.939
tors. eta vs tors. theta energy: 8.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 2.211111
Total energy: -31.159744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.159744 (E_RNA)
where:
Base-Base interactions energy: -4.475
where: short stacking energy: -4.111
Base-Backbone interact. energy: 0.251
local terms energy: -26.936285
where:
bonds (distance) C4'-P energy: -12.392
bonds (distance) P-C4' energy: -13.978
flat angles C4'-P-C4' energy: -3.488
flat angles P-C4'-P energy: -7.804
tors. eta vs tors. theta energy: 10.725
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 56
Temperature: 2.222222
Total energy: -28.552927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.552927 (E_RNA)
where:
Base-Base interactions energy: -1.887
where: short stacking energy: -1.002
Base-Backbone interact. energy: 0.198
local terms energy: -26.864272
where:
bonds (distance) C4'-P energy: -13.756
bonds (distance) P-C4' energy: -11.274
flat angles C4'-P-C4' energy: -9.266
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: 14.734
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 56
Temperature: 2.233333
Total energy: -35.534721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.534721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.534721 (E_RNA)
where:
Base-Base interactions energy: -6.248
where: short stacking energy: -3.684
Base-Backbone interact. energy: 1.068
local terms energy: -30.355058
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -13.982
flat angles C4'-P-C4' energy: -13.915
flat angles P-C4'-P energy: 4.426
tors. eta vs tors. theta energy: 7.823
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 56
Temperature: 2.244444
Total energy: -34.460134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.460134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.460134 (E_RNA)
where:
Base-Base interactions energy: -7.430
where: short stacking energy: -7.430
Base-Backbone interact. energy: -0.388
local terms energy: -26.643015
where:
bonds (distance) C4'-P energy: -14.131
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -6.157
flat angles P-C4'-P energy: -1.207
tors. eta vs tors. theta energy: 8.316
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 56
Temperature: 2.255556
Total energy: -29.949862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.949862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.949862 (E_RNA)
where:
Base-Base interactions energy: -4.388
where: short stacking energy: -2.976
Base-Backbone interact. energy: -0.546
local terms energy: -25.015109
where:
bonds (distance) C4'-P energy: -15.002
bonds (distance) P-C4' energy: -9.014
flat angles C4'-P-C4' energy: -10.490
flat angles P-C4'-P energy: -2.835
tors. eta vs tors. theta energy: 12.326
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 56
Temperature: 2.266667
Total energy: -23.374972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.374972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.374972 (E_RNA)
where:
Base-Base interactions energy: -1.671
where: short stacking energy: -1.671
Base-Backbone interact. energy: 1.819
local terms energy: -23.522373
where:
bonds (distance) C4'-P energy: -10.246
bonds (distance) P-C4' energy: -16.879
flat angles C4'-P-C4' energy: -0.076
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: 9.610
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 56
Temperature: 2.277778
Total energy: -39.990450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.990450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.990450 (E_RNA)
where:
Base-Base interactions energy: -6.623
where: short stacking energy: -6.859
Base-Backbone interact. energy: -0.403
local terms energy: -32.964287
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -13.896
flat angles C4'-P-C4' energy: -8.837
flat angles P-C4'-P energy: -3.352
tors. eta vs tors. theta energy: 7.496
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 56
Temperature: 2.288889
Total energy: -30.208838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.208838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.208838 (E_RNA)
where:
Base-Base interactions energy: -6.207
where: short stacking energy: -4.347
Base-Backbone interact. energy: -0.090
local terms energy: -23.911219
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -12.705
flat angles C4'-P-C4' energy: -6.516
flat angles P-C4'-P energy: 2.455
tors. eta vs tors. theta energy: 7.743
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 56
Temperature: 2.300000
Total energy: -28.530640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.530640 (E_RNA)
where:
Base-Base interactions energy: -7.833
where: short stacking energy: -6.078
Base-Backbone interact. energy: 0.888
local terms energy: -21.585390
where:
bonds (distance) C4'-P energy: -3.138
bonds (distance) P-C4' energy: -8.173
flat angles C4'-P-C4' energy: -8.855
flat angles P-C4'-P energy: -9.465
tors. eta vs tors. theta energy: 8.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 57
Temperature: 2.200000
Total energy: -37.505260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.505260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.505260 (E_RNA)
where:
Base-Base interactions energy: -7.007
where: short stacking energy: -8.764
Base-Backbone interact. energy: -0.281
local terms energy: -30.217210
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -12.037
flat angles C4'-P-C4' energy: -5.523
flat angles P-C4'-P energy: -7.061
tors. eta vs tors. theta energy: 6.855
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 57
Temperature: 2.211111
Total energy: -30.469836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.469836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.469836 (E_RNA)
where:
Base-Base interactions energy: -1.240
where: short stacking energy: 0.000
Base-Backbone interact. energy: -2.495
local terms energy: -26.734801
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -5.234
flat angles P-C4'-P energy: 0.509
tors. eta vs tors. theta energy: 8.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 2.222222
Total energy: -27.349768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.349768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.349768 (E_RNA)
where:
Base-Base interactions energy: -7.626
where: short stacking energy: -7.824
Base-Backbone interact. energy: -0.358
local terms energy: -19.366028
where:
bonds (distance) C4'-P energy: -0.847
bonds (distance) P-C4' energy: -13.547
flat angles C4'-P-C4' energy: -9.186
flat angles P-C4'-P energy: -5.610
tors. eta vs tors. theta energy: 9.823
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 57
Temperature: 2.233333
Total energy: -31.189866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.189866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.189866 (E_RNA)
where:
Base-Base interactions energy: -0.332
where: short stacking energy: -0.058
Base-Backbone interact. energy: -0.683
local terms energy: -30.175778
where:
bonds (distance) C4'-P energy: -9.164
bonds (distance) P-C4' energy: -7.011
flat angles C4'-P-C4' energy: -12.651
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: 8.065
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 57
Temperature: 2.244444
Total energy: -30.345971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.345971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.345971 (E_RNA)
where:
Base-Base interactions energy: -6.140
where: short stacking energy: -5.976
Base-Backbone interact. energy: -0.396
local terms energy: -23.809852
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -12.131
flat angles C4'-P-C4' energy: -5.489
flat angles P-C4'-P energy: 0.893
tors. eta vs tors. theta energy: 7.811
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 2.255556
Total energy: -30.415508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.415508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.415508 (E_RNA)
where:
Base-Base interactions energy: -11.438
where: short stacking energy: -9.046
Base-Backbone interact. energy: -0.745
local terms energy: -18.233161
where:
bonds (distance) C4'-P energy: -5.832
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -7.463
flat angles P-C4'-P energy: 0.902
tors. eta vs tors. theta energy: 3.721
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 2.266667
Total energy: -32.592913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.592913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.592913 (E_RNA)
where:
Base-Base interactions energy: -1.804
where: short stacking energy: -2.168
Base-Backbone interact. energy: -0.810
local terms energy: -29.978058
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -6.536
flat angles P-C4'-P energy: -6.447
tors. eta vs tors. theta energy: 5.182
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 57
Temperature: 2.277778
Total energy: -25.667012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.667012 (E_RNA)
where:
Base-Base interactions energy: -7.991
where: short stacking energy: -7.739
Base-Backbone interact. energy: -0.284
local terms energy: -17.391317
where:
bonds (distance) C4'-P energy: -6.411
bonds (distance) P-C4' energy: -7.349
flat angles C4'-P-C4' energy: -9.335
flat angles P-C4'-P energy: -3.697
tors. eta vs tors. theta energy: 9.401
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 57
Temperature: 2.288889
Total energy: -41.849301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.849301 (E_RNA)
where:
Base-Base interactions energy: -10.269
where: short stacking energy: -8.009
Base-Backbone interact. energy: -0.144
local terms energy: -31.436194
where:
bonds (distance) C4'-P energy: -9.627
bonds (distance) P-C4' energy: -10.165
flat angles C4'-P-C4' energy: -5.226
flat angles P-C4'-P energy: -6.609
tors. eta vs tors. theta energy: 0.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 57
Temperature: 2.300000
Total energy: -27.975082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.975082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.975082 (E_RNA)
where:
Base-Base interactions energy: -2.343
where: short stacking energy: -2.053
Base-Backbone interact. energy: -0.145
local terms energy: -25.487353
where:
bonds (distance) C4'-P energy: -11.559
bonds (distance) P-C4' energy: -6.187
flat angles C4'-P-C4' energy: -7.926
flat angles P-C4'-P energy: -6.338
tors. eta vs tors. theta energy: 6.522
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 58
Temperature: 2.200000
Total energy: -29.874376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.874376 (E_RNA)
where:
Base-Base interactions energy: -5.883
where: short stacking energy: -4.432
Base-Backbone interact. energy: 2.687
local terms energy: -26.678126
where:
bonds (distance) C4'-P energy: -9.927
bonds (distance) P-C4' energy: -16.675
flat angles C4'-P-C4' energy: -10.005
flat angles P-C4'-P energy: -0.320
tors. eta vs tors. theta energy: 10.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 2.211111
Total energy: -32.637259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.637259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.637259 (E_RNA)
where:
Base-Base interactions energy: -5.031
where: short stacking energy: -2.246
Base-Backbone interact. energy: -0.369
local terms energy: -27.237271
where:
bonds (distance) C4'-P energy: -7.984
bonds (distance) P-C4' energy: -11.169
flat angles C4'-P-C4' energy: -12.013
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: 11.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 2.222222
Total energy: -34.548223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.548223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.548223 (E_RNA)
where:
Base-Base interactions energy: -9.405
where: short stacking energy: -6.696
Base-Backbone interact. energy: 1.881
local terms energy: -27.023500
where:
bonds (distance) C4'-P energy: -10.919
bonds (distance) P-C4' energy: -15.575
flat angles C4'-P-C4' energy: -4.150
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: 12.705
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 58
Temperature: 2.233333
Total energy: -25.003228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.003228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.003228 (E_RNA)
where:
Base-Base interactions energy: -6.530
where: short stacking energy: -6.530
Base-Backbone interact. energy: -1.316
local terms energy: -17.157089
where:
bonds (distance) C4'-P energy: -8.854
bonds (distance) P-C4' energy: -6.862
flat angles C4'-P-C4' energy: -4.057
flat angles P-C4'-P energy: -8.368
tors. eta vs tors. theta energy: 10.984
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 2.244444
Total energy: -31.788306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.788306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.788306 (E_RNA)
where:
Base-Base interactions energy: -4.557
where: short stacking energy: -4.557
Base-Backbone interact. energy: 1.230
local terms energy: -28.461292
where:
bonds (distance) C4'-P energy: -11.333
bonds (distance) P-C4' energy: -14.630
flat angles C4'-P-C4' energy: -3.077
flat angles P-C4'-P energy: -1.752
tors. eta vs tors. theta energy: 2.332
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 2.255556
Total energy: -40.295172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.295172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.295172 (E_RNA)
where:
Base-Base interactions energy: -9.374
where: short stacking energy: -5.164
Base-Backbone interact. energy: -0.154
local terms energy: -30.766673
where:
bonds (distance) C4'-P energy: -14.594
bonds (distance) P-C4' energy: -4.969
flat angles C4'-P-C4' energy: -12.032
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: 9.078
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 58
Temperature: 2.266667
Total energy: -24.786037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.786037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.786037 (E_RNA)
where:
Base-Base interactions energy: -6.469
where: short stacking energy: -6.469
Base-Backbone interact. energy: -0.470
local terms energy: -17.847310
where:
bonds (distance) C4'-P energy: -9.185
bonds (distance) P-C4' energy: -9.447
flat angles C4'-P-C4' energy: -10.315
flat angles P-C4'-P energy: 1.112
tors. eta vs tors. theta energy: 9.988
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 58
Temperature: 2.277778
Total energy: -32.972000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.972000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.972000 (E_RNA)
where:
Base-Base interactions energy: -6.185
where: short stacking energy: -3.677
Base-Backbone interact. energy: -0.431
local terms energy: -26.356043
where:
bonds (distance) C4'-P energy: -10.577
bonds (distance) P-C4' energy: -12.719
flat angles C4'-P-C4' energy: -6.959
flat angles P-C4'-P energy: -4.214
tors. eta vs tors. theta energy: 8.113
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 58
Temperature: 2.288889
Total energy: -27.310168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.310168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.310168 (E_RNA)
where:
Base-Base interactions energy: -1.849
where: short stacking energy: -1.188
Base-Backbone interact. energy: -0.313
local terms energy: -25.148024
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -10.760
flat angles C4'-P-C4' energy: -0.328
flat angles P-C4'-P energy: -3.503
tors. eta vs tors. theta energy: 6.812
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 58
Temperature: 2.300000
Total energy: -34.364288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.364288 (E_RNA)
where:
Base-Base interactions energy: -3.350
where: short stacking energy: -3.350
Base-Backbone interact. energy: -0.254
local terms energy: -30.760259
where:
bonds (distance) C4'-P energy: -8.531
bonds (distance) P-C4' energy: -12.296
flat angles C4'-P-C4' energy: -1.517
flat angles P-C4'-P energy: -10.128
tors. eta vs tors. theta energy: 1.713
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 59
Temperature: 2.200000
Total energy: -35.207734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.207734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.207734 (E_RNA)
where:
Base-Base interactions energy: -11.526
where: short stacking energy: -10.051
Base-Backbone interact. energy: 2.436
local terms energy: -26.117472
where:
bonds (distance) C4'-P energy: -13.959
bonds (distance) P-C4' energy: -5.696
flat angles C4'-P-C4' energy: -13.868
flat angles P-C4'-P energy: 2.249
tors. eta vs tors. theta energy: 5.156
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 59
Temperature: 2.211111
Total energy: -40.146962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.146962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.146962 (E_RNA)
where:
Base-Base interactions energy: -2.290
where: short stacking energy: -0.815
Base-Backbone interact. energy: -1.057
local terms energy: -36.800547
where:
bonds (distance) C4'-P energy: -13.446
bonds (distance) P-C4' energy: -11.641
flat angles C4'-P-C4' energy: -5.431
flat angles P-C4'-P energy: -9.790
tors. eta vs tors. theta energy: 3.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 2.222222
Total energy: -34.862306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.862306 (E_RNA)
where:
Base-Base interactions energy: -16.651
where: short stacking energy: -15.220
Base-Backbone interact. energy: 0.166
local terms energy: -18.378013
where:
bonds (distance) C4'-P energy: -10.514
bonds (distance) P-C4' energy: -8.685
flat angles C4'-P-C4' energy: -3.141
flat angles P-C4'-P energy: -2.709
tors. eta vs tors. theta energy: 6.671
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 2.233333
Total energy: -26.040350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.040350 (E_RNA)
where:
Base-Base interactions energy: -3.362
where: short stacking energy: -3.362
Base-Backbone interact. energy: -0.484
local terms energy: -22.194643
where:
bonds (distance) C4'-P energy: -10.612
bonds (distance) P-C4' energy: -12.381
flat angles C4'-P-C4' energy: -3.866
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: 10.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 59
Temperature: 2.244444
Total energy: -28.884512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.884512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.884512 (E_RNA)
where:
Base-Base interactions energy: -6.826
where: short stacking energy: -1.740
Base-Backbone interact. energy: 0.081
local terms energy: -22.139000
where:
bonds (distance) C4'-P energy: -9.097
bonds (distance) P-C4' energy: -6.184
flat angles C4'-P-C4' energy: -11.572
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: 10.808
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 59
Temperature: 2.255556
Total energy: -22.939227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.939227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.939227 (E_RNA)
where:
Base-Base interactions energy: -4.210
where: short stacking energy: -3.979
Base-Backbone interact. energy: -1.187
local terms energy: -17.542318
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -10.296
flat angles C4'-P-C4' energy: 0.998
flat angles P-C4'-P energy: -6.098
tors. eta vs tors. theta energy: 11.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 2.266667
Total energy: -30.781105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.781105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.781105 (E_RNA)
where:
Base-Base interactions energy: -2.656
where: short stacking energy: -2.402
Base-Backbone interact. energy: -0.130
local terms energy: -27.994932
where:
bonds (distance) C4'-P energy: -10.410
bonds (distance) P-C4' energy: -13.519
flat angles C4'-P-C4' energy: -7.269
flat angles P-C4'-P energy: -3.058
tors. eta vs tors. theta energy: 6.261
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 2.277778
Total energy: -34.381634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.381634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.381634 (E_RNA)
where:
Base-Base interactions energy: -5.121
where: short stacking energy: -3.521
Base-Backbone interact. energy: -0.379
local terms energy: -28.882366
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -11.272
flat angles C4'-P-C4' energy: -6.875
flat angles P-C4'-P energy: -7.604
tors. eta vs tors. theta energy: 9.583
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 59
Temperature: 2.288889
Total energy: -35.039132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.039132 (E_RNA)
where:
Base-Base interactions energy: -0.937
where: short stacking energy: -0.791
Base-Backbone interact. energy: -0.476
local terms energy: -33.625729
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -11.025
flat angles C4'-P-C4' energy: -6.733
flat angles P-C4'-P energy: -7.471
tors. eta vs tors. theta energy: 6.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 59
Temperature: 2.300000
Total energy: -48.720493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -48.720493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -48.720493 (E_RNA)
where:
Base-Base interactions energy: -18.145
where: short stacking energy: -18.145
Base-Backbone interact. energy: 0.456
local terms energy: -31.030663
where:
bonds (distance) C4'-P energy: -6.977
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -2.115
tors. eta vs tors. theta energy: 4.252
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 60
Temperature: 2.200000
Total energy: -35.529107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.529107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.529107 (E_RNA)
where:
Base-Base interactions energy: -3.574
where: short stacking energy: -1.682
Base-Backbone interact. energy: -0.895
local terms energy: -31.060463
where:
bonds (distance) C4'-P energy: -11.407
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -5.953
flat angles P-C4'-P energy: -3.234
tors. eta vs tors. theta energy: 8.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 60
Temperature: 2.211111
Total energy: -31.329195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.329195 (E_RNA)
where:
Base-Base interactions energy: -5.812
where: short stacking energy: -5.812
Base-Backbone interact. energy: -0.318
local terms energy: -25.199342
where:
bonds (distance) C4'-P energy: -9.437
bonds (distance) P-C4' energy: -5.565
flat angles C4'-P-C4' energy: -7.338
flat angles P-C4'-P energy: -9.065
tors. eta vs tors. theta energy: 6.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 60
Temperature: 2.222222
Total energy: -33.249384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.249384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.249384 (E_RNA)
where:
Base-Base interactions energy: -1.813
where: short stacking energy: -0.994
Base-Backbone interact. energy: -0.330
local terms energy: -31.106844
where:
bonds (distance) C4'-P energy: -12.363
bonds (distance) P-C4' energy: -11.715
flat angles C4'-P-C4' energy: -12.260
flat angles P-C4'-P energy: -1.275
tors. eta vs tors. theta energy: 6.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 2.233333
Total energy: -32.331490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.331490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.331490 (E_RNA)
where:
Base-Base interactions energy: -13.641
where: short stacking energy: -8.626
Base-Backbone interact. energy: -0.266
local terms energy: -18.425301
where:
bonds (distance) C4'-P energy: -10.243
bonds (distance) P-C4' energy: -7.682
flat angles C4'-P-C4' energy: -8.019
flat angles P-C4'-P energy: 0.135
tors. eta vs tors. theta energy: 7.384
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 60
Temperature: 2.244444
Total energy: -30.840876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.840876 (E_RNA)
where:
Base-Base interactions energy: -3.756
where: short stacking energy: -2.898
Base-Backbone interact. energy: -0.346
local terms energy: -26.738807
where:
bonds (distance) C4'-P energy: -9.825
bonds (distance) P-C4' energy: -17.756
flat angles C4'-P-C4' energy: -9.000
flat angles P-C4'-P energy: -0.191
tors. eta vs tors. theta energy: 10.033
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 60
Temperature: 2.255556
Total energy: -26.430099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.430099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.430099 (E_RNA)
where:
Base-Base interactions energy: -12.279
where: short stacking energy: -11.979
Base-Backbone interact. energy: -1.369
local terms energy: -12.782368
where:
bonds (distance) C4'-P energy: -1.919
bonds (distance) P-C4' energy: -13.806
flat angles C4'-P-C4' energy: 2.286
flat angles P-C4'-P energy: -7.016
tors. eta vs tors. theta energy: 7.674
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 60
Temperature: 2.266667
Total energy: -26.542250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.542250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.542250 (E_RNA)
where:
Base-Base interactions energy: -8.291
where: short stacking energy: -8.743
Base-Backbone interact. energy: -0.226
local terms energy: -18.024699
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -9.802
flat angles C4'-P-C4' energy: -0.436
flat angles P-C4'-P energy: -3.652
tors. eta vs tors. theta energy: 9.397
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 60
Temperature: 2.277778
Total energy: -26.727266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.727266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.727266 (E_RNA)
where:
Base-Base interactions energy: -8.527
where: short stacking energy: -6.898
Base-Backbone interact. energy: -0.153
local terms energy: -18.046926
where:
bonds (distance) C4'-P energy: -7.454
bonds (distance) P-C4' energy: -13.803
flat angles C4'-P-C4' energy: -0.660
flat angles P-C4'-P energy: -5.408
tors. eta vs tors. theta energy: 9.278
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 60
Temperature: 2.288889
Total energy: -35.185651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.185651 (E_RNA)
where:
Base-Base interactions energy: -7.481
where: short stacking energy: -7.481
Base-Backbone interact. energy: 0.206
local terms energy: -27.910211
where:
bonds (distance) C4'-P energy: -11.870
bonds (distance) P-C4' energy: -9.595
flat angles C4'-P-C4' energy: -5.426
flat angles P-C4'-P energy: -5.625
tors. eta vs tors. theta energy: 4.605
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 60
Temperature: 2.300000
Total energy: -36.248525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.248525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.248525 (E_RNA)
where:
Base-Base interactions energy: -11.131
where: short stacking energy: -5.092
Base-Backbone interact. energy: -0.266
local terms energy: -24.850860
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -8.269
flat angles C4'-P-C4' energy: -12.176
flat angles P-C4'-P energy: -0.669
tors. eta vs tors. theta energy: 8.573
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 61
Temperature: 2.200000
Total energy: -28.677515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.677515 (E_RNA)
where:
Base-Base interactions energy: -2.590
where: short stacking energy: -2.481
Base-Backbone interact. energy: 0.009
local terms energy: -26.096122
where:
bonds (distance) C4'-P energy: -14.736
bonds (distance) P-C4' energy: -10.157
flat angles C4'-P-C4' energy: -3.125
flat angles P-C4'-P energy: -7.220
tors. eta vs tors. theta energy: 9.142
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 61
Temperature: 2.211111
Total energy: -36.624701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.624701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.624701 (E_RNA)
where:
Base-Base interactions energy: -5.438
where: short stacking energy: -4.805
Base-Backbone interact. energy: -0.260
local terms energy: -30.926458
where:
bonds (distance) C4'-P energy: -13.710
bonds (distance) P-C4' energy: -12.807
flat angles C4'-P-C4' energy: -9.194
flat angles P-C4'-P energy: -6.116
tors. eta vs tors. theta energy: 10.900
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 61
Temperature: 2.222222
Total energy: -36.859735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.859735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.859735 (E_RNA)
where:
Base-Base interactions energy: -13.324
where: short stacking energy: -11.244
Base-Backbone interact. energy: -0.969
local terms energy: -22.566660
where:
bonds (distance) C4'-P energy: -12.844
bonds (distance) P-C4' energy: -5.639
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: 1.056
tors. eta vs tors. theta energy: 9.282
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 61
Temperature: 2.233333
Total energy: -37.498121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.498121 (E_RNA)
where:
Base-Base interactions energy: -4.422
where: short stacking energy: -0.895
Base-Backbone interact. energy: -0.341
local terms energy: -32.734325
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -11.373
flat angles C4'-P-C4' energy: -12.923
flat angles P-C4'-P energy: -6.344
tors. eta vs tors. theta energy: 8.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 2.244444
Total energy: -34.840227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.840227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.840227 (E_RNA)
where:
Base-Base interactions energy: -12.539
where: short stacking energy: -7.099
Base-Backbone interact. energy: -0.575
local terms energy: -21.725919
where:
bonds (distance) C4'-P energy: -9.704
bonds (distance) P-C4' energy: -11.451
flat angles C4'-P-C4' energy: -5.956
flat angles P-C4'-P energy: -1.728
tors. eta vs tors. theta energy: 7.113
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 2.255556
Total energy: -31.300790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.300790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.300790 (E_RNA)
where:
Base-Base interactions energy: -0.440
where: short stacking energy: -0.440
Base-Backbone interact. energy: -0.459
local terms energy: -30.401828
where:
bonds (distance) C4'-P energy: -8.208
bonds (distance) P-C4' energy: -13.970
flat angles C4'-P-C4' energy: -7.871
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: 11.272
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 61
Temperature: 2.266667
Total energy: -47.577791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -47.577791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -47.577791 (E_RNA)
where:
Base-Base interactions energy: -10.033
where: short stacking energy: -9.951
Base-Backbone interact. energy: -0.305
local terms energy: -37.239774
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -10.433
flat angles C4'-P-C4' energy: -11.293
flat angles P-C4'-P energy: -9.144
tors. eta vs tors. theta energy: 8.215
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 61
Temperature: 2.277778
Total energy: -29.633244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.633244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.633244 (E_RNA)
where:
Base-Base interactions energy: -1.009
where: short stacking energy: -0.478
Base-Backbone interact. energy: -0.115
local terms energy: -28.508777
where:
bonds (distance) C4'-P energy: -9.200
bonds (distance) P-C4' energy: -10.181
flat angles C4'-P-C4' energy: -7.128
flat angles P-C4'-P energy: -13.742
tors. eta vs tors. theta energy: 11.744
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 61
Temperature: 2.288889
Total energy: -30.178121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.178121 (E_RNA)
where:
Base-Base interactions energy: -10.684
where: short stacking energy: -8.750
Base-Backbone interact. energy: 2.082
local terms energy: -21.575783
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -13.191
flat angles C4'-P-C4' energy: -4.217
flat angles P-C4'-P energy: 0.787
tors. eta vs tors. theta energy: 9.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 61
Temperature: 2.300000
Total energy: -34.019091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.019091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.019091 (E_RNA)
where:
Base-Base interactions energy: -3.796
where: short stacking energy: 0.000
Base-Backbone interact. energy: 0.056
local terms energy: -30.279283
where:
bonds (distance) C4'-P energy: -2.472
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -12.142
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: 9.139
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 2.200000
Total energy: -34.257874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.257874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.257874 (E_RNA)
where:
Base-Base interactions energy: -3.959
where: short stacking energy: -0.972
Base-Backbone interact. energy: 1.426
local terms energy: -31.725045
where:
bonds (distance) C4'-P energy: -8.969
bonds (distance) P-C4' energy: -18.011
flat angles C4'-P-C4' energy: -10.589
flat angles P-C4'-P energy: -4.504
tors. eta vs tors. theta energy: 10.347
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 2.211111
Total energy: -33.686570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.686570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.686570 (E_RNA)
where:
Base-Base interactions energy: -3.061
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.239
local terms energy: -30.386795
where:
bonds (distance) C4'-P energy: -12.981
bonds (distance) P-C4' energy: -11.040
flat angles C4'-P-C4' energy: -8.074
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: 13.489
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 62
Temperature: 2.222222
Total energy: -33.330104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.330104 (E_RNA)
where:
Base-Base interactions energy: -12.280
where: short stacking energy: -10.829
Base-Backbone interact. energy: -0.221
local terms energy: -20.828965
where:
bonds (distance) C4'-P energy: -15.346
bonds (distance) P-C4' energy: -10.823
flat angles C4'-P-C4' energy: -7.656
flat angles P-C4'-P energy: 8.945
tors. eta vs tors. theta energy: 4.051
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 62
Temperature: 2.233333
Total energy: -25.703277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.703277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.703277 (E_RNA)
where:
Base-Base interactions energy: -5.062
where: short stacking energy: -5.062
Base-Backbone interact. energy: -0.260
local terms energy: -20.381411
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -13.372
flat angles C4'-P-C4' energy: -1.506
flat angles P-C4'-P energy: 0.774
tors. eta vs tors. theta energy: 7.880
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 62
Temperature: 2.244444
Total energy: -28.944573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.944573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.944573 (E_RNA)
where:
Base-Base interactions energy: -4.836
where: short stacking energy: -4.836
Base-Backbone interact. energy: 0.043
local terms energy: -24.151139
where:
bonds (distance) C4'-P energy: -4.142
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -11.428
flat angles P-C4'-P energy: -0.212
tors. eta vs tors. theta energy: 9.359
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 2.255556
Total energy: -32.938041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.938041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.938041 (E_RNA)
where:
Base-Base interactions energy: -6.260
where: short stacking energy: -4.477
Base-Backbone interact. energy: -0.469
local terms energy: -26.208509
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -10.344
flat angles C4'-P-C4' energy: -5.937
flat angles P-C4'-P energy: -4.138
tors. eta vs tors. theta energy: 7.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 62
Temperature: 2.266667
Total energy: -38.266370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.266370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.266370 (E_RNA)
where:
Base-Base interactions energy: -4.518
where: short stacking energy: -5.018
Base-Backbone interact. energy: 0.404
local terms energy: -34.152760
where:
bonds (distance) C4'-P energy: -11.465
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -12.347
flat angles P-C4'-P energy: -2.177
tors. eta vs tors. theta energy: 11.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 2.277778
Total energy: -41.188694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.188694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.188694 (E_RNA)
where:
Base-Base interactions energy: -3.473
where: short stacking energy: -0.973
Base-Backbone interact. energy: 0.336
local terms energy: -38.051800
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -13.464
flat angles C4'-P-C4' energy: -7.569
flat angles P-C4'-P energy: -8.091
tors. eta vs tors. theta energy: 6.521
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 62
Temperature: 2.288889
Total energy: -31.674382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.674382 (E_RNA)
where:
Base-Base interactions energy: -1.749
where: short stacking energy: -0.690
Base-Backbone interact. energy: 1.200
local terms energy: -31.125325
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -2.079
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: 5.629
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 62
Temperature: 2.300000
Total energy: -28.078825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.078825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.078825 (E_RNA)
where:
Base-Base interactions energy: -8.935
where: short stacking energy: -8.859
Base-Backbone interact. energy: -0.147
local terms energy: -18.997505
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -7.476
flat angles C4'-P-C4' energy: -9.502
flat angles P-C4'-P energy: -2.113
tors. eta vs tors. theta energy: 7.789
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 2.200000
Total energy: -33.076718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.076718 (E_RNA)
where:
Base-Base interactions energy: -4.223
where: short stacking energy: 0.000
Base-Backbone interact. energy: 1.357
local terms energy: -30.209961
where:
bonds (distance) C4'-P energy: -13.611
bonds (distance) P-C4' energy: -12.699
flat angles C4'-P-C4' energy: -10.326
flat angles P-C4'-P energy: 0.735
tors. eta vs tors. theta energy: 5.691
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 63
Temperature: 2.211111
Total energy: -35.458246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.458246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.458246 (E_RNA)
where:
Base-Base interactions energy: -1.882
where: short stacking energy: -1.685
Base-Backbone interact. energy: -0.208
local terms energy: -33.368006
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -14.843
flat angles C4'-P-C4' energy: -9.986
flat angles P-C4'-P energy: -1.390
tors. eta vs tors. theta energy: 7.198
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 2.222222
Total energy: -24.757777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.757777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.757777 (E_RNA)
where:
Base-Base interactions energy: -7.816
where: short stacking energy: -7.189
Base-Backbone interact. energy: -0.387
local terms energy: -16.555529
where:
bonds (distance) C4'-P energy: -13.044
bonds (distance) P-C4' energy: -9.132
flat angles C4'-P-C4' energy: -8.246
flat angles P-C4'-P energy: 7.486
tors. eta vs tors. theta energy: 6.379
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 63
Temperature: 2.233333
Total energy: -29.181143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.181143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.181143 (E_RNA)
where:
Base-Base interactions energy: -5.473
where: short stacking energy: -5.905
Base-Backbone interact. energy: -0.928
local terms energy: -22.780715
where:
bonds (distance) C4'-P energy: -13.913
bonds (distance) P-C4' energy: -12.853
flat angles C4'-P-C4' energy: -3.914
flat angles P-C4'-P energy: 1.957
tors. eta vs tors. theta energy: 5.942
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 63
Temperature: 2.244444
Total energy: -29.839015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.839015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.839015 (E_RNA)
where:
Base-Base interactions energy: -1.801
where: short stacking energy: -1.801
Base-Backbone interact. energy: -0.220
local terms energy: -27.817988
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -11.536
flat angles C4'-P-C4' energy: -8.268
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: 12.039
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 63
Temperature: 2.255556
Total energy: -27.861764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.861764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.861764 (E_RNA)
where:
Base-Base interactions energy: -4.898
where: short stacking energy: -4.898
Base-Backbone interact. energy: 3.437
local terms energy: -26.400560
where:
bonds (distance) C4'-P energy: -11.102
bonds (distance) P-C4' energy: -9.938
flat angles C4'-P-C4' energy: -7.734
flat angles P-C4'-P energy: 1.051
tors. eta vs tors. theta energy: 1.321
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 2.266667
Total energy: -31.394729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.394729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.394729 (E_RNA)
where:
Base-Base interactions energy: -8.210
where: short stacking energy: -5.591
Base-Backbone interact. energy: 0.497
local terms energy: -23.681498
where:
bonds (distance) C4'-P energy: -12.146
bonds (distance) P-C4' energy: -12.479
flat angles C4'-P-C4' energy: -1.998
flat angles P-C4'-P energy: -0.185
tors. eta vs tors. theta energy: 3.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 63
Temperature: 2.277778
Total energy: -41.295758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.295758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.295758 (E_RNA)
where:
Base-Base interactions energy: -11.462
where: short stacking energy: -10.620
Base-Backbone interact. energy: -0.299
local terms energy: -29.534863
where:
bonds (distance) C4'-P energy: -13.204
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -10.374
flat angles P-C4'-P energy: 1.865
tors. eta vs tors. theta energy: 8.810
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 63
Temperature: 2.288889
Total energy: -29.571193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.571193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.571193 (E_RNA)
where:
Base-Base interactions energy: -6.280
where: short stacking energy: -6.280
Base-Backbone interact. energy: -0.569
local terms energy: -22.722781
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -8.469
flat angles P-C4'-P energy: 4.427
tors. eta vs tors. theta energy: 8.856
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 63
Temperature: 2.300000
Total energy: -30.453412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.453412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.453412 (E_RNA)
where:
Base-Base interactions energy: -3.567
where: short stacking energy: -2.257
Base-Backbone interact. energy: -0.286
local terms energy: -26.600303
where:
bonds (distance) C4'-P energy: -10.869
bonds (distance) P-C4' energy: -11.243
flat angles C4'-P-C4' energy: -7.242
flat angles P-C4'-P energy: -6.330
tors. eta vs tors. theta energy: 9.083
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 64
Temperature: 2.200000
Total energy: -34.713603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.713603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.713603 (E_RNA)
where:
Base-Base interactions energy: -6.662
where: short stacking energy: -6.549
Base-Backbone interact. energy: 0.065
local terms energy: -28.117092
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -8.598
flat angles C4'-P-C4' energy: -8.327
flat angles P-C4'-P energy: -5.433
tors. eta vs tors. theta energy: 9.756
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 2.211111
Total energy: -32.718457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.718457 (E_RNA)
where:
Base-Base interactions energy: -4.840
where: short stacking energy: -0.515
Base-Backbone interact. energy: -0.923
local terms energy: -26.955790
where:
bonds (distance) C4'-P energy: -10.324
bonds (distance) P-C4' energy: -12.041
flat angles C4'-P-C4' energy: -12.799
flat angles P-C4'-P energy: -0.725
tors. eta vs tors. theta energy: 8.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 64
Temperature: 2.222222
Total energy: -30.286192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.286192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.286192 (E_RNA)
where:
Base-Base interactions energy: -6.810
where: short stacking energy: -5.780
Base-Backbone interact. energy: -0.011
local terms energy: -23.465404
where:
bonds (distance) C4'-P energy: -8.066
bonds (distance) P-C4' energy: -11.945
flat angles C4'-P-C4' energy: -6.250
flat angles P-C4'-P energy: -6.770
tors. eta vs tors. theta energy: 9.567
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 64
Temperature: 2.233333
Total energy: -31.675825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.675825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.675825 (E_RNA)
where:
Base-Base interactions energy: -10.101
where: short stacking energy: -9.814
Base-Backbone interact. energy: -0.573
local terms energy: -21.002216
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -15.857
flat angles C4'-P-C4' energy: -3.035
flat angles P-C4'-P energy: 4.376
tors. eta vs tors. theta energy: 9.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 2.244444
Total energy: -38.345558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.345558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.345558 (E_RNA)
where:
Base-Base interactions energy: -10.539
where: short stacking energy: -10.378
Base-Backbone interact. energy: -0.875
local terms energy: -26.931428
where:
bonds (distance) C4'-P energy: -9.533
bonds (distance) P-C4' energy: -12.274
flat angles C4'-P-C4' energy: -7.287
flat angles P-C4'-P energy: -5.119
tors. eta vs tors. theta energy: 7.282
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 64
Temperature: 2.255556
Total energy: -30.479656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.479656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.479656 (E_RNA)
where:
Base-Base interactions energy: -1.463
where: short stacking energy: -1.463
Base-Backbone interact. energy: -0.188
local terms energy: -28.829118
where:
bonds (distance) C4'-P energy: -3.293
bonds (distance) P-C4' energy: -18.239
flat angles C4'-P-C4' energy: -8.334
flat angles P-C4'-P energy: -6.501
tors. eta vs tors. theta energy: 7.538
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 64
Temperature: 2.266667
Total energy: -39.350825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.350825 (E_RNA)
where:
Base-Base interactions energy: -7.251
where: short stacking energy: -6.090
Base-Backbone interact. energy: -0.083
local terms energy: -32.016522
where:
bonds (distance) C4'-P energy: -17.373
bonds (distance) P-C4' energy: -11.395
flat angles C4'-P-C4' energy: -10.490
flat angles P-C4'-P energy: -4.623
tors. eta vs tors. theta energy: 11.865
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 2.277778
Total energy: -32.028305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.028305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.028305 (E_RNA)
where:
Base-Base interactions energy: -1.217
where: short stacking energy: -0.740
Base-Backbone interact. energy: -0.253
local terms energy: -30.557681
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -3.488
flat angles P-C4'-P energy: -2.325
tors. eta vs tors. theta energy: 7.530
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 64
Temperature: 2.288889
Total energy: -32.501024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.501024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.501024 (E_RNA)
where:
Base-Base interactions energy: -3.771
where: short stacking energy: -4.071
Base-Backbone interact. energy: 0.577
local terms energy: -29.306903
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -14.662
flat angles C4'-P-C4' energy: -7.687
flat angles P-C4'-P energy: -5.216
tors. eta vs tors. theta energy: 13.734
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 64
Temperature: 2.300000
Total energy: -32.219898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.219898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.219898 (E_RNA)
where:
Base-Base interactions energy: -1.804
where: short stacking energy: -1.677
Base-Backbone interact. energy: -0.297
local terms energy: -30.118481
where:
bonds (distance) C4'-P energy: -13.336
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -11.378
flat angles P-C4'-P energy: -3.166
tors. eta vs tors. theta energy: 5.700
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 65
Temperature: 2.200000
Total energy: -30.191087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.191087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.191087 (E_RNA)
where:
Base-Base interactions energy: -4.219
where: short stacking energy: -2.573
Base-Backbone interact. energy: -0.201
local terms energy: -25.771662
where:
bonds (distance) C4'-P energy: -11.263
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -4.851
flat angles P-C4'-P energy: -6.260
tors. eta vs tors. theta energy: 12.283
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 2.211111
Total energy: -37.525011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.525011 (E_RNA)
where:
Base-Base interactions energy: -4.571
where: short stacking energy: -4.571
Base-Backbone interact. energy: 1.580
local terms energy: -34.534149
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -7.521
flat angles C4'-P-C4' energy: -14.439
flat angles P-C4'-P energy: -3.739
tors. eta vs tors. theta energy: 7.793
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 2.222222
Total energy: -33.577134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.577134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.577134 (E_RNA)
where:
Base-Base interactions energy: -3.418
where: short stacking energy: -3.418
Base-Backbone interact. energy: -0.533
local terms energy: -29.626277
where:
bonds (distance) C4'-P energy: -7.479
bonds (distance) P-C4' energy: -12.863
flat angles C4'-P-C4' energy: -8.672
flat angles P-C4'-P energy: -4.855
tors. eta vs tors. theta energy: 4.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 65
Temperature: 2.233333
Total energy: -31.500846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.500846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.500846 (E_RNA)
where:
Base-Base interactions energy: -3.661
where: short stacking energy: -2.002
Base-Backbone interact. energy: 0.395
local terms energy: -28.235072
where:
bonds (distance) C4'-P energy: -12.840
bonds (distance) P-C4' energy: -12.637
flat angles C4'-P-C4' energy: -8.607
flat angles P-C4'-P energy: -4.595
tors. eta vs tors. theta energy: 10.444
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 2.244444
Total energy: -31.263856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.263856 (E_RNA)
where:
Base-Base interactions energy: -5.899
where: short stacking energy: -5.899
Base-Backbone interact. energy: 0.394
local terms energy: -25.758919
where:
bonds (distance) C4'-P energy: -12.492
bonds (distance) P-C4' energy: -10.157
flat angles C4'-P-C4' energy: -6.114
flat angles P-C4'-P energy: -2.071
tors. eta vs tors. theta energy: 5.074
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 65
Temperature: 2.255556
Total energy: -32.728344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.728344 (E_RNA)
where:
Base-Base interactions energy: -7.073
where: short stacking energy: -7.073
Base-Backbone interact. energy: 0.452
local terms energy: -26.107033
where:
bonds (distance) C4'-P energy: -13.312
bonds (distance) P-C4' energy: -13.967
flat angles C4'-P-C4' energy: 0.750
flat angles P-C4'-P energy: -5.298
tors. eta vs tors. theta energy: 5.720
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 65
Temperature: 2.266667
Total energy: -31.288073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.288073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.288073 (E_RNA)
where:
Base-Base interactions energy: -4.659
where: short stacking energy: -3.407
Base-Backbone interact. energy: -0.275
local terms energy: -26.353870
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -5.593
flat angles P-C4'-P energy: 0.710
tors. eta vs tors. theta energy: 11.791
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 65
Temperature: 2.277778
Total energy: -35.584826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.584826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.584826 (E_RNA)
where:
Base-Base interactions energy: -6.324
where: short stacking energy: -2.473
Base-Backbone interact. energy: 1.597
local terms energy: -30.857661
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -12.142
flat angles C4'-P-C4' energy: -6.271
flat angles P-C4'-P energy: -5.828
tors. eta vs tors. theta energy: 9.340
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 65
Temperature: 2.288889
Total energy: -34.809020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.809020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.809020 (E_RNA)
where:
Base-Base interactions energy: -2.719
where: short stacking energy: -1.705
Base-Backbone interact. energy: -0.374
local terms energy: -31.716863
where:
bonds (distance) C4'-P energy: -15.751
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -9.196
flat angles P-C4'-P energy: -1.638
tors. eta vs tors. theta energy: 9.125
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 65
Temperature: 2.300000
Total energy: -33.318254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.318254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.318254 (E_RNA)
where:
Base-Base interactions energy: -1.854
where: short stacking energy: -0.889
Base-Backbone interact. energy: 0.496
local terms energy: -31.960184
where:
bonds (distance) C4'-P energy: -14.760
bonds (distance) P-C4' energy: -10.796
flat angles C4'-P-C4' energy: -2.340
flat angles P-C4'-P energy: -4.604
tors. eta vs tors. theta energy: 0.539
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 2.200000
Total energy: -29.266328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.266328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.266328 (E_RNA)
where:
Base-Base interactions energy: -2.008
where: short stacking energy: -2.038
Base-Backbone interact. energy: -0.210
local terms energy: -27.048194
where:
bonds (distance) C4'-P energy: -10.928
bonds (distance) P-C4' energy: -9.110
flat angles C4'-P-C4' energy: -3.235
flat angles P-C4'-P energy: -7.700
tors. eta vs tors. theta energy: 3.925
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 66
Temperature: 2.211111
Total energy: -30.836187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.836187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.836187 (E_RNA)
where:
Base-Base interactions energy: -2.219
where: short stacking energy: -2.219
Base-Backbone interact. energy: -0.012
local terms energy: -28.605049
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -15.887
flat angles C4'-P-C4' energy: -12.832
flat angles P-C4'-P energy: 3.942
tors. eta vs tors. theta energy: 11.223
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 66
Temperature: 2.222222
Total energy: -32.682861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.682861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.682861 (E_RNA)
where:
Base-Base interactions energy: -9.563
where: short stacking energy: -6.684
Base-Backbone interact. energy: -0.506
local terms energy: -22.613523
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -11.115
flat angles C4'-P-C4' energy: -7.323
flat angles P-C4'-P energy: -3.237
tors. eta vs tors. theta energy: 11.090
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 2.233333
Total energy: -30.131196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.131196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.131196 (E_RNA)
where:
Base-Base interactions energy: -3.411
where: short stacking energy: -3.411
Base-Backbone interact. energy: -0.285
local terms energy: -26.434718
where:
bonds (distance) C4'-P energy: -10.452
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -1.130
flat angles P-C4'-P energy: -4.853
tors. eta vs tors. theta energy: 6.169
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 2.244444
Total energy: -38.543568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.543568 (E_RNA)
where:
Base-Base interactions energy: -4.677
where: short stacking energy: -2.670
Base-Backbone interact. energy: -1.080
local terms energy: -32.786290
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -15.017
flat angles C4'-P-C4' energy: -3.472
flat angles P-C4'-P energy: -3.779
tors. eta vs tors. theta energy: 5.776
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 66
Temperature: 2.255556
Total energy: -25.254195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.254195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.254195 (E_RNA)
where:
Base-Base interactions energy: -1.263
where: short stacking energy: -0.017
Base-Backbone interact. energy: -0.095
local terms energy: -23.896282
where:
bonds (distance) C4'-P energy: -11.305
bonds (distance) P-C4' energy: -12.955
flat angles C4'-P-C4' energy: -10.032
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: 15.358
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 66
Temperature: 2.266667
Total energy: -31.038117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.038117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.038117 (E_RNA)
where:
Base-Base interactions energy: -4.878
where: short stacking energy: -0.891
Base-Backbone interact. energy: 1.122
local terms energy: -27.282616
where:
bonds (distance) C4'-P energy: -10.980
bonds (distance) P-C4' energy: -11.483
flat angles C4'-P-C4' energy: -10.492
flat angles P-C4'-P energy: -0.501
tors. eta vs tors. theta energy: 6.173
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 66
Temperature: 2.277778
Total energy: -29.805420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.805420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.805420 (E_RNA)
where:
Base-Base interactions energy: -0.713
where: short stacking energy: -0.223
Base-Backbone interact. energy: -0.370
local terms energy: -28.722882
where:
bonds (distance) C4'-P energy: -15.174
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -5.674
flat angles P-C4'-P energy: -1.462
tors. eta vs tors. theta energy: 10.014
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 2.288889
Total energy: -25.601813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.601813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.601813 (E_RNA)
where:
Base-Base interactions energy: -1.866
where: short stacking energy: -1.246
Base-Backbone interact. energy: 0.328
local terms energy: -24.063826
where:
bonds (distance) C4'-P energy: -10.917
bonds (distance) P-C4' energy: -12.035
flat angles C4'-P-C4' energy: -12.540
flat angles P-C4'-P energy: -2.580
tors. eta vs tors. theta energy: 14.009
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 66
Temperature: 2.300000
Total energy: -26.869053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.869053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.869053 (E_RNA)
where:
Base-Base interactions energy: -3.819
where: short stacking energy: -3.819
Base-Backbone interact. energy: 1.389
local terms energy: -24.438971
where:
bonds (distance) C4'-P energy: -6.758
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -8.593
flat angles P-C4'-P energy: 1.784
tors. eta vs tors. theta energy: 6.720
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 2.200000
Total energy: -37.530448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.530448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.530448 (E_RNA)
where:
Base-Base interactions energy: -6.701
where: short stacking energy: -6.269
Base-Backbone interact. energy: 2.331
local terms energy: -33.159958
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -12.167
flat angles C4'-P-C4' energy: -10.640
flat angles P-C4'-P energy: -1.920
tors. eta vs tors. theta energy: 11.436
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 2.211111
Total energy: -29.368207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.368207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.368207 (E_RNA)
where:
Base-Base interactions energy: -6.482
where: short stacking energy: -2.222
Base-Backbone interact. energy: -0.182
local terms energy: -22.704382
where:
bonds (distance) C4'-P energy: -10.394
bonds (distance) P-C4' energy: -12.318
flat angles C4'-P-C4' energy: -8.107
flat angles P-C4'-P energy: -4.385
tors. eta vs tors. theta energy: 12.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 67
Temperature: 2.222222
Total energy: -30.182312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.182312 (E_RNA)
where:
Base-Base interactions energy: -5.682
where: short stacking energy: -2.141
Base-Backbone interact. energy: 0.819
local terms energy: -25.320243
where:
bonds (distance) C4'-P energy: -9.972
bonds (distance) P-C4' energy: -11.010
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -1.444
tors. eta vs tors. theta energy: 10.549
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 67
Temperature: 2.233333
Total energy: -27.671914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.671914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.671914 (E_RNA)
where:
Base-Base interactions energy: -5.837
where: short stacking energy: -5.182
Base-Backbone interact. energy: -0.774
local terms energy: -21.061401
where:
bonds (distance) C4'-P energy: -3.209
bonds (distance) P-C4' energy: -10.486
flat angles C4'-P-C4' energy: -13.342
flat angles P-C4'-P energy: -6.888
tors. eta vs tors. theta energy: 12.864
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 2.244444
Total energy: -36.777361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.777361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.777361 (E_RNA)
where:
Base-Base interactions energy: -10.577
where: short stacking energy: -10.577
Base-Backbone interact. energy: -1.041
local terms energy: -25.160153
where:
bonds (distance) C4'-P energy: -10.832
bonds (distance) P-C4' energy: -14.079
flat angles C4'-P-C4' energy: -3.860
flat angles P-C4'-P energy: -3.380
tors. eta vs tors. theta energy: 6.991
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 2.255556
Total energy: -31.756400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.756400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.756400 (E_RNA)
where:
Base-Base interactions energy: -3.450
where: short stacking energy: -2.797
Base-Backbone interact. energy: -0.022
local terms energy: -28.284623
where:
bonds (distance) C4'-P energy: -10.616
bonds (distance) P-C4' energy: -14.817
flat angles C4'-P-C4' energy: -8.632
flat angles P-C4'-P energy: 0.623
tors. eta vs tors. theta energy: 5.158
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 2.266667
Total energy: -26.708099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.708099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.708099 (E_RNA)
where:
Base-Base interactions energy: -3.115
where: short stacking energy: -1.979
Base-Backbone interact. energy: 2.898
local terms energy: -26.490574
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -4.777
flat angles P-C4'-P energy: -3.829
tors. eta vs tors. theta energy: 10.076
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 2.277778
Total energy: -29.396158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.396158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.396158 (E_RNA)
where:
Base-Base interactions energy: -0.733
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.986
local terms energy: -27.676643
where:
bonds (distance) C4'-P energy: -14.255
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -7.423
flat angles P-C4'-P energy: 0.505
tors. eta vs tors. theta energy: 12.929
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 67
Temperature: 2.288889
Total energy: -29.405735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.405735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.405735 (E_RNA)
where:
Base-Base interactions energy: -1.435
where: short stacking energy: -1.435
Base-Backbone interact. energy: -0.432
local terms energy: -27.538780
where:
bonds (distance) C4'-P energy: -10.994
bonds (distance) P-C4' energy: -12.412
flat angles C4'-P-C4' energy: -6.831
flat angles P-C4'-P energy: -1.942
tors. eta vs tors. theta energy: 4.640
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 67
Temperature: 2.300000
Total energy: -31.595623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.595623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.595623 (E_RNA)
where:
Base-Base interactions energy: -8.132
where: short stacking energy: -6.724
Base-Backbone interact. energy: -0.379
local terms energy: -23.083912
where:
bonds (distance) C4'-P energy: -9.035
bonds (distance) P-C4' energy: -7.555
flat angles C4'-P-C4' energy: -6.606
flat angles P-C4'-P energy: -5.419
tors. eta vs tors. theta energy: 5.532
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 2.200000
Total energy: -33.437240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.437240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.437240 (E_RNA)
where:
Base-Base interactions energy: -3.036
where: short stacking energy: -2.603
Base-Backbone interact. energy: -0.210
local terms energy: -30.191435
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -10.029
flat angles C4'-P-C4' energy: -5.312
flat angles P-C4'-P energy: -2.941
tors. eta vs tors. theta energy: 6.438
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 68
Temperature: 2.211111
Total energy: -39.982052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.982052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.982052 (E_RNA)
where:
Base-Base interactions energy: -5.389
where: short stacking energy: -1.330
Base-Backbone interact. energy: 3.549
local terms energy: -38.142249
where:
bonds (distance) C4'-P energy: -10.494
bonds (distance) P-C4' energy: -14.561
flat angles C4'-P-C4' energy: -9.861
flat angles P-C4'-P energy: -8.391
tors. eta vs tors. theta energy: 5.164
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 2.222222
Total energy: -29.477461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.477461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.477461 (E_RNA)
where:
Base-Base interactions energy: -3.253
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.529
local terms energy: -25.695637
where:
bonds (distance) C4'-P energy: -3.343
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -7.104
flat angles P-C4'-P energy: -6.734
tors. eta vs tors. theta energy: 11.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 68
Temperature: 2.233333
Total energy: -41.704605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.704605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.704605 (E_RNA)
where:
Base-Base interactions energy: -6.718
where: short stacking energy: -6.472
Base-Backbone interact. energy: 0.514
local terms energy: -35.500747
where:
bonds (distance) C4'-P energy: -9.448
bonds (distance) P-C4' energy: -7.334
flat angles C4'-P-C4' energy: -10.249
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: 2.860
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 68
Temperature: 2.244444
Total energy: -33.765633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.765633 (E_RNA)
where:
Base-Base interactions energy: -14.058
where: short stacking energy: -9.416
Base-Backbone interact. energy: 1.244
local terms energy: -20.951013
where:
bonds (distance) C4'-P energy: -12.503
bonds (distance) P-C4' energy: -14.390
flat angles C4'-P-C4' energy: -7.733
flat angles P-C4'-P energy: 3.918
tors. eta vs tors. theta energy: 9.757
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 2.255556
Total energy: -33.994390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.994390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.994390 (E_RNA)
where:
Base-Base interactions energy: -3.621
where: short stacking energy: -2.386
Base-Backbone interact. energy: -0.333
local terms energy: -30.040058
where:
bonds (distance) C4'-P energy: -12.008
bonds (distance) P-C4' energy: -10.914
flat angles C4'-P-C4' energy: -14.880
flat angles P-C4'-P energy: -0.669
tors. eta vs tors. theta energy: 8.432
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 68
Temperature: 2.266667
Total energy: -26.815806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.815806 (E_RNA)
where:
Base-Base interactions energy: -0.126
where: short stacking energy: -0.126
Base-Backbone interact. energy: -0.716
local terms energy: -25.974000
where:
bonds (distance) C4'-P energy: -7.885
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -3.609
flat angles P-C4'-P energy: -5.563
tors. eta vs tors. theta energy: 9.916
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 2.277778
Total energy: -38.814099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.814099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.814099 (E_RNA)
where:
Base-Base interactions energy: -7.081
where: short stacking energy: -3.389
Base-Backbone interact. energy: 0.368
local terms energy: -32.101094
where:
bonds (distance) C4'-P energy: -9.920
bonds (distance) P-C4' energy: -14.594
flat angles C4'-P-C4' energy: -8.755
flat angles P-C4'-P energy: -9.951
tors. eta vs tors. theta energy: 11.120
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 2.288889
Total energy: -35.265000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.265000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.265000 (E_RNA)
where:
Base-Base interactions energy: -11.724
where: short stacking energy: -10.899
Base-Backbone interact. energy: -0.264
local terms energy: -23.276427
where:
bonds (distance) C4'-P energy: -15.589
bonds (distance) P-C4' energy: -10.806
flat angles C4'-P-C4' energy: -3.207
flat angles P-C4'-P energy: -4.419
tors. eta vs tors. theta energy: 10.745
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 68
Temperature: 2.300000
Total energy: -30.578538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.578538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.578538 (E_RNA)
where:
Base-Base interactions energy: -8.316
where: short stacking energy: -6.582
Base-Backbone interact. energy: 2.114
local terms energy: -24.376750
where:
bonds (distance) C4'-P energy: -8.381
bonds (distance) P-C4' energy: -16.070
flat angles C4'-P-C4' energy: -3.322
flat angles P-C4'-P energy: -8.907
tors. eta vs tors. theta energy: 12.303
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 69
Temperature: 2.200000
Total energy: -25.460221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.460221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.460221 (E_RNA)
where:
Base-Base interactions energy: -5.295
where: short stacking energy: -3.460
Base-Backbone interact. energy: 0.584
local terms energy: -20.749247
where:
bonds (distance) C4'-P energy: -8.071
bonds (distance) P-C4' energy: -14.181
flat angles C4'-P-C4' energy: -4.182
flat angles P-C4'-P energy: 0.478
tors. eta vs tors. theta energy: 5.207
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 69
Temperature: 2.211111
Total energy: -39.114893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.114893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.114893 (E_RNA)
where:
Base-Base interactions energy: -9.506
where: short stacking energy: -6.472
Base-Backbone interact. energy: 1.459
local terms energy: -31.067985
where:
bonds (distance) C4'-P energy: -9.575
bonds (distance) P-C4' energy: -12.877
flat angles C4'-P-C4' energy: -8.205
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: 4.508
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 2.222222
Total energy: -38.744932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.744932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.744932 (E_RNA)
where:
Base-Base interactions energy: -15.028
where: short stacking energy: -14.379
Base-Backbone interact. energy: -0.178
local terms energy: -23.539460
where:
bonds (distance) C4'-P energy: -12.890
bonds (distance) P-C4' energy: -6.806
flat angles C4'-P-C4' energy: -9.576
flat angles P-C4'-P energy: 1.664
tors. eta vs tors. theta energy: 4.069
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 69
Temperature: 2.233333
Total energy: -25.851506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.851506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.851506 (E_RNA)
where:
Base-Base interactions energy: -2.916
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.431
local terms energy: -22.504226
where:
bonds (distance) C4'-P energy: -0.889
bonds (distance) P-C4' energy: -11.532
flat angles C4'-P-C4' energy: -13.520
flat angles P-C4'-P energy: -8.373
tors. eta vs tors. theta energy: 11.809
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 2.244444
Total energy: -34.760443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.760443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.760443 (E_RNA)
where:
Base-Base interactions energy: -0.684
where: short stacking energy: -0.182
Base-Backbone interact. energy: 0.334
local terms energy: -34.410870
where:
bonds (distance) C4'-P energy: -10.770
bonds (distance) P-C4' energy: -15.144
flat angles C4'-P-C4' energy: -12.384
flat angles P-C4'-P energy: -3.233
tors. eta vs tors. theta energy: 7.120
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 2.255556
Total energy: -27.705035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.705035 (E_RNA)
where:
Base-Base interactions energy: -0.001
where: short stacking energy: -0.001
Base-Backbone interact. energy: -0.059
local terms energy: -27.645082
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -12.565
flat angles C4'-P-C4' energy: -2.296
flat angles P-C4'-P energy: -1.020
tors. eta vs tors. theta energy: 7.997
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 69
Temperature: 2.266667
Total energy: -29.953049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.953049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.953049 (E_RNA)
where:
Base-Base interactions energy: -2.783
where: short stacking energy: -2.783
Base-Backbone interact. energy: -0.237
local terms energy: -26.932235
where:
bonds (distance) C4'-P energy: -12.008
bonds (distance) P-C4' energy: -7.099
flat angles C4'-P-C4' energy: -15.998
flat angles P-C4'-P energy: -1.355
tors. eta vs tors. theta energy: 9.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 69
Temperature: 2.277778
Total energy: -31.619925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.619925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.619925 (E_RNA)
where:
Base-Base interactions energy: -3.756
where: short stacking energy: -4.182
Base-Backbone interact. energy: -0.825
local terms energy: -27.038756
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -12.029
flat angles C4'-P-C4' energy: -10.010
flat angles P-C4'-P energy: -5.580
tors. eta vs tors. theta energy: 12.626
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 69
Temperature: 2.288889
Total energy: -33.723374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.723374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.723374 (E_RNA)
where:
Base-Base interactions energy: -4.559
where: short stacking energy: -4.559
Base-Backbone interact. energy: -1.339
local terms energy: -27.824968
where:
bonds (distance) C4'-P energy: -12.442
bonds (distance) P-C4' energy: -3.658
flat angles C4'-P-C4' energy: -8.070
flat angles P-C4'-P energy: -8.007
tors. eta vs tors. theta energy: 4.352
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 69
Temperature: 2.300000
Total energy: -30.006772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.006772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.006772 (E_RNA)
where:
Base-Base interactions energy: -2.543
where: short stacking energy: -3.043
Base-Backbone interact. energy: -0.670
local terms energy: -26.794074
where:
bonds (distance) C4'-P energy: -9.901
bonds (distance) P-C4' energy: -11.443
flat angles C4'-P-C4' energy: -4.247
flat angles P-C4'-P energy: -8.849
tors. eta vs tors. theta energy: 7.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 70
Temperature: 2.200000
Total energy: -28.722412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.722412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.722412 (E_RNA)
where:
Base-Base interactions energy: -6.573
where: short stacking energy: -5.204
Base-Backbone interact. energy: 1.058
local terms energy: -23.207667
where:
bonds (distance) C4'-P energy: -9.863
bonds (distance) P-C4' energy: -11.740
flat angles C4'-P-C4' energy: 0.010
flat angles P-C4'-P energy: -6.116
tors. eta vs tors. theta energy: 4.501
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 70
Temperature: 2.211111
Total energy: -31.576484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.576484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.576484 (E_RNA)
where:
Base-Base interactions energy: -6.202
where: short stacking energy: -1.133
Base-Backbone interact. energy: -0.432
local terms energy: -24.941804
where:
bonds (distance) C4'-P energy: -9.896
bonds (distance) P-C4' energy: -10.550
flat angles C4'-P-C4' energy: -11.863
flat angles P-C4'-P energy: -1.679
tors. eta vs tors. theta energy: 9.046
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 70
Temperature: 2.222222
Total energy: -37.552130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.552130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.552130 (E_RNA)
where:
Base-Base interactions energy: -7.807
where: short stacking energy: -6.949
Base-Backbone interact. energy: -0.570
local terms energy: -29.175515
where:
bonds (distance) C4'-P energy: -5.525
bonds (distance) P-C4' energy: -9.849
flat angles C4'-P-C4' energy: -12.632
flat angles P-C4'-P energy: -9.431
tors. eta vs tors. theta energy: 8.262
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 2.233333
Total energy: -28.939499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.939499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.939499 (E_RNA)
where:
Base-Base interactions energy: -4.549
where: short stacking energy: -4.549
Base-Backbone interact. energy: -0.426
local terms energy: -23.964610
where:
bonds (distance) C4'-P energy: -13.060
bonds (distance) P-C4' energy: -11.757
flat angles C4'-P-C4' energy: -1.152
flat angles P-C4'-P energy: -4.977
tors. eta vs tors. theta energy: 6.982
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 2.244444
Total energy: -33.682364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.682364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.682364 (E_RNA)
where:
Base-Base interactions energy: -6.478
where: short stacking energy: -4.356
Base-Backbone interact. energy: -0.671
local terms energy: -26.533492
where:
bonds (distance) C4'-P energy: -15.595
bonds (distance) P-C4' energy: -13.093
flat angles C4'-P-C4' energy: -6.789
flat angles P-C4'-P energy: -1.931
tors. eta vs tors. theta energy: 10.874
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 2.255556
Total energy: -25.160311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.160311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.160311 (E_RNA)
where:
Base-Base interactions energy: -4.018
where: short stacking energy: -2.951
Base-Backbone interact. energy: -0.260
local terms energy: -20.882425
where:
bonds (distance) C4'-P energy: -8.894
bonds (distance) P-C4' energy: -9.476
flat angles C4'-P-C4' energy: -8.609
flat angles P-C4'-P energy: -2.523
tors. eta vs tors. theta energy: 8.619
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 70
Temperature: 2.266667
Total energy: -30.561028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.561028 (E_RNA)
where:
Base-Base interactions energy: -11.201
where: short stacking energy: -10.996
Base-Backbone interact. energy: -0.516
local terms energy: -18.843895
where:
bonds (distance) C4'-P energy: -6.097
bonds (distance) P-C4' energy: -13.463
flat angles C4'-P-C4' energy: -8.441
flat angles P-C4'-P energy: -1.861
tors. eta vs tors. theta energy: 11.018
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 2.277778
Total energy: -33.029206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.029206 (E_RNA)
where:
Base-Base interactions energy: -3.511
where: short stacking energy: -3.511
Base-Backbone interact. energy: -0.253
local terms energy: -29.265654
where:
bonds (distance) C4'-P energy: -7.897
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -5.710
flat angles P-C4'-P energy: -5.461
tors. eta vs tors. theta energy: 8.491
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 70
Temperature: 2.288889
Total energy: -16.304702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -16.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -16.304702 (E_RNA)
where:
Base-Base interactions energy: -3.373
where: short stacking energy: -3.373
Base-Backbone interact. energy: 0.484
local terms energy: -13.415409
where:
bonds (distance) C4'-P energy: -15.138
bonds (distance) P-C4' energy: -11.578
flat angles C4'-P-C4' energy: -7.089
flat angles P-C4'-P energy: 4.195
tors. eta vs tors. theta energy: 16.194
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 70
Temperature: 2.300000
Total energy: -31.678843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.678843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.678843 (E_RNA)
where:
Base-Base interactions energy: -2.061
where: short stacking energy: -1.226
Base-Backbone interact. energy: 0.278
local terms energy: -29.895868
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -14.868
flat angles C4'-P-C4' energy: -4.794
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: 7.485
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 71
Temperature: 2.200000
Total energy: -33.239234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.239234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.239234 (E_RNA)
where:
Base-Base interactions energy: -2.672
where: short stacking energy: -2.672
Base-Backbone interact. energy: -0.128
local terms energy: -30.438511
where:
bonds (distance) C4'-P energy: -11.449
bonds (distance) P-C4' energy: -12.218
flat angles C4'-P-C4' energy: -8.264
flat angles P-C4'-P energy: -7.852
tors. eta vs tors. theta energy: 9.344
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 71
Temperature: 2.211111
Total energy: -37.311404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.311404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.311404 (E_RNA)
where:
Base-Base interactions energy: -5.568
where: short stacking energy: -4.080
Base-Backbone interact. energy: 4.131
local terms energy: -35.874407
where:
bonds (distance) C4'-P energy: -14.301
bonds (distance) P-C4' energy: -12.294
flat angles C4'-P-C4' energy: -8.995
flat angles P-C4'-P energy: -6.226
tors. eta vs tors. theta energy: 5.941
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 71
Temperature: 2.222222
Total energy: -40.134689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.134689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.134689 (E_RNA)
where:
Base-Base interactions energy: -5.332
where: short stacking energy: -6.753
Base-Backbone interact. energy: -0.081
local terms energy: -34.722530
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -16.158
flat angles C4'-P-C4' energy: -10.672
flat angles P-C4'-P energy: 2.347
tors. eta vs tors. theta energy: 3.747
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 71
Temperature: 2.233333
Total energy: -27.875913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.875913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.875913 (E_RNA)
where:
Base-Base interactions energy: -2.165
where: short stacking energy: -2.165
Base-Backbone interact. energy: 0.151
local terms energy: -25.861530
where:
bonds (distance) C4'-P energy: -15.941
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -4.724
flat angles P-C4'-P energy: -0.991
tors. eta vs tors. theta energy: 13.545
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 2.244444
Total energy: -30.004312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.004312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.004312 (E_RNA)
where:
Base-Base interactions energy: -10.854
where: short stacking energy: -10.854
Base-Backbone interact. energy: 7.019
local terms energy: -26.169481
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -13.659
flat angles C4'-P-C4' energy: -6.823
flat angles P-C4'-P energy: -1.984
tors. eta vs tors. theta energy: 8.330
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 2.255556
Total energy: -34.248487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.248487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.248487 (E_RNA)
where:
Base-Base interactions energy: -10.659
where: short stacking energy: -6.253
Base-Backbone interact. energy: -0.268
local terms energy: -23.321388
where:
bonds (distance) C4'-P energy: -14.054
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: 2.947
flat angles P-C4'-P energy: -6.751
tors. eta vs tors. theta energy: 9.213
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 2.266667
Total energy: -30.538176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.538176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.538176 (E_RNA)
where:
Base-Base interactions energy: -9.202
where: short stacking energy: -9.202
Base-Backbone interact. energy: -0.342
local terms energy: -20.994534
where:
bonds (distance) C4'-P energy: -4.026
bonds (distance) P-C4' energy: -9.547
flat angles C4'-P-C4' energy: -8.939
flat angles P-C4'-P energy: -4.592
tors. eta vs tors. theta energy: 6.109
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 71
Temperature: 2.277778
Total energy: -25.709999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.709999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.709999 (E_RNA)
where:
Base-Base interactions energy: -1.989
where: short stacking energy: -1.176
Base-Backbone interact. energy: 3.513
local terms energy: -27.234249
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -12.586
flat angles C4'-P-C4' energy: -10.568
flat angles P-C4'-P energy: -5.908
tors. eta vs tors. theta energy: 9.664
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 71
Temperature: 2.288889
Total energy: -40.986287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.986287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.986287 (E_RNA)
where:
Base-Base interactions energy: -7.169
where: short stacking energy: -9.095
Base-Backbone interact. energy: -0.133
local terms energy: -33.684657
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -9.242
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -1.302
tors. eta vs tors. theta energy: 6.689
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 71
Temperature: 2.300000
Total energy: -42.759666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.759666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -42.759666 (E_RNA)
where:
Base-Base interactions energy: -18.825
where: short stacking energy: -17.158
Base-Backbone interact. energy: 0.655
local terms energy: -24.589583
where:
bonds (distance) C4'-P energy: -10.841
bonds (distance) P-C4' energy: -11.894
flat angles C4'-P-C4' energy: -8.761
flat angles P-C4'-P energy: 3.199
tors. eta vs tors. theta energy: 3.709
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 2.200000
Total energy: -41.825447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.825447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.825447 (E_RNA)
where:
Base-Base interactions energy: -8.900
where: short stacking energy: -8.900
Base-Backbone interact. energy: -0.330
local terms energy: -32.595412
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -9.926
flat angles C4'-P-C4' energy: -8.319
flat angles P-C4'-P energy: -0.597
tors. eta vs tors. theta energy: 2.304
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 72
Temperature: 2.211111
Total energy: -41.859500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.859500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.859500 (E_RNA)
where:
Base-Base interactions energy: -13.411
where: short stacking energy: -11.596
Base-Backbone interact. energy: -0.409
local terms energy: -28.040256
where:
bonds (distance) C4'-P energy: -12.835
bonds (distance) P-C4' energy: -12.319
flat angles C4'-P-C4' energy: -9.779
flat angles P-C4'-P energy: -1.071
tors. eta vs tors. theta energy: 7.963
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 72
Temperature: 2.222222
Total energy: -28.132848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.132848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.132848 (E_RNA)
where:
Base-Base interactions energy: -3.633
where: short stacking energy: -0.085
Base-Backbone interact. energy: -0.106
local terms energy: -24.393339
where:
bonds (distance) C4'-P energy: -3.496
bonds (distance) P-C4' energy: -15.822
flat angles C4'-P-C4' energy: -8.208
flat angles P-C4'-P energy: -6.655
tors. eta vs tors. theta energy: 9.787
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 72
Temperature: 2.233333
Total energy: -32.276672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.276672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.276672 (E_RNA)
where:
Base-Base interactions energy: -6.341
where: short stacking energy: -5.267
Base-Backbone interact. energy: -0.281
local terms energy: -25.654803
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -6.353
flat angles C4'-P-C4' energy: -9.547
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: 10.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 72
Temperature: 2.244444
Total energy: -25.914845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.914845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.914845 (E_RNA)
where:
Base-Base interactions energy: -2.592
where: short stacking energy: -2.598
Base-Backbone interact. energy: -0.453
local terms energy: -22.869816
where:
bonds (distance) C4'-P energy: -11.349
bonds (distance) P-C4' energy: -13.192
flat angles C4'-P-C4' energy: -1.189
flat angles P-C4'-P energy: -1.969
tors. eta vs tors. theta energy: 4.830
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 72
Temperature: 2.255556
Total energy: -32.820853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.820853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.820853 (E_RNA)
where:
Base-Base interactions energy: -5.549
where: short stacking energy: -4.586
Base-Backbone interact. energy: 1.585
local terms energy: -28.857268
where:
bonds (distance) C4'-P energy: -15.722
bonds (distance) P-C4' energy: -8.679
flat angles C4'-P-C4' energy: -5.213
flat angles P-C4'-P energy: -7.729
tors. eta vs tors. theta energy: 8.485
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 72
Temperature: 2.266667
Total energy: -32.596093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.596093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.596093 (E_RNA)
where:
Base-Base interactions energy: -6.714
where: short stacking energy: -5.635
Base-Backbone interact. energy: 2.780
local terms energy: -28.661880
where:
bonds (distance) C4'-P energy: -9.550
bonds (distance) P-C4' energy: -13.265
flat angles C4'-P-C4' energy: -9.101
flat angles P-C4'-P energy: -4.344
tors. eta vs tors. theta energy: 7.599
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 72
Temperature: 2.277778
Total energy: -25.746957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.746957 (E_RNA)
where:
Base-Base interactions energy: -5.618
where: short stacking energy: -5.332
Base-Backbone interact. energy: -1.117
local terms energy: -19.011710
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -10.364
flat angles C4'-P-C4' energy: -2.782
flat angles P-C4'-P energy: 0.068
tors. eta vs tors. theta energy: 8.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 72
Temperature: 2.288889
Total energy: -36.266950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.266950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.266950 (E_RNA)
where:
Base-Base interactions energy: -6.239
where: short stacking energy: -2.487
Base-Backbone interact. energy: -0.463
local terms energy: -29.565073
where:
bonds (distance) C4'-P energy: -12.898
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -3.988
flat angles P-C4'-P energy: -1.550
tors. eta vs tors. theta energy: 7.048
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 72
Temperature: 2.300000
Total energy: -32.994122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.994122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.994122 (E_RNA)
where:
Base-Base interactions energy: 0.300
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.263
local terms energy: -33.031584
where:
bonds (distance) C4'-P energy: -15.743
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -3.019
flat angles P-C4'-P energy: -7.324
tors. eta vs tors. theta energy: 6.958
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 73
Temperature: 2.200000
Total energy: -29.347911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.347911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.347911 (E_RNA)
where:
Base-Base interactions energy: -11.096
where: short stacking energy: -11.096
Base-Backbone interact. energy: 0.738
local terms energy: -18.990236
where:
bonds (distance) C4'-P energy: -4.812
bonds (distance) P-C4' energy: -11.753
flat angles C4'-P-C4' energy: -9.279
flat angles P-C4'-P energy: -3.598
tors. eta vs tors. theta energy: 10.451
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 73
Temperature: 2.211111
Total energy: -40.813155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.813155 (E_RNA)
where:
Base-Base interactions energy: -7.950
where: short stacking energy: -7.398
Base-Backbone interact. energy: 3.887
local terms energy: -36.749857
where:
bonds (distance) C4'-P energy: -9.727
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -8.743
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: 5.439
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 2.222222
Total energy: -35.712235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.712235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.712235 (E_RNA)
where:
Base-Base interactions energy: -8.957
where: short stacking energy: -4.459
Base-Backbone interact. energy: -1.060
local terms energy: -25.695013
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -3.252
flat angles C4'-P-C4' energy: -9.858
flat angles P-C4'-P energy: -2.452
tors. eta vs tors. theta energy: 6.508
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 73
Temperature: 2.233333
Total energy: -36.481637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.481637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.481637 (E_RNA)
where:
Base-Base interactions energy: -8.238
where: short stacking energy: -0.727
Base-Backbone interact. energy: 0.693
local terms energy: -28.936797
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -10.278
flat angles C4'-P-C4' energy: -11.983
flat angles P-C4'-P energy: -2.855
tors. eta vs tors. theta energy: 10.995
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 2.244444
Total energy: -40.399379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.399379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.399379 (E_RNA)
where:
Base-Base interactions energy: -11.144
where: short stacking energy: -8.265
Base-Backbone interact. energy: -0.184
local terms energy: -29.071685
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -2.481
flat angles P-C4'-P energy: -5.744
tors. eta vs tors. theta energy: 7.825
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 73
Temperature: 2.255556
Total energy: -27.508306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.508306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.508306 (E_RNA)
where:
Base-Base interactions energy: -9.628
where: short stacking energy: -8.317
Base-Backbone interact. energy: -0.234
local terms energy: -17.646085
where:
bonds (distance) C4'-P energy: -8.658
bonds (distance) P-C4' energy: -7.172
flat angles C4'-P-C4' energy: -5.847
flat angles P-C4'-P energy: -0.890
tors. eta vs tors. theta energy: 4.920
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 73
Temperature: 2.266667
Total energy: -34.420620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.420620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.420620 (E_RNA)
where:
Base-Base interactions energy: -6.469
where: short stacking energy: -4.947
Base-Backbone interact. energy: -0.302
local terms energy: -27.649728
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: 1.778
flat angles P-C4'-P energy: 1.090
tors. eta vs tors. theta energy: 5.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 73
Temperature: 2.277778
Total energy: -23.229644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.229644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.229644 (E_RNA)
where:
Base-Base interactions energy: -2.975
where: short stacking energy: -2.021
Base-Backbone interact. energy: -0.541
local terms energy: -19.713264
where:
bonds (distance) C4'-P energy: -11.011
bonds (distance) P-C4' energy: -11.394
flat angles C4'-P-C4' energy: -5.711
flat angles P-C4'-P energy: -3.922
tors. eta vs tors. theta energy: 12.324
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 2.288889
Total energy: -28.820968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.820968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.820968 (E_RNA)
where:
Base-Base interactions energy: -3.761
where: short stacking energy: -3.564
Base-Backbone interact. energy: -0.063
local terms energy: -24.997011
where:
bonds (distance) C4'-P energy: -13.937
bonds (distance) P-C4' energy: -11.960
flat angles C4'-P-C4' energy: -8.213
flat angles P-C4'-P energy: -3.052
tors. eta vs tors. theta energy: 12.165
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 73
Temperature: 2.300000
Total energy: -31.456109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.456109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.456109 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.729
Base-Backbone interact. energy: 3.032
local terms energy: -28.690143
where:
bonds (distance) C4'-P energy: -15.714
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -5.368
flat angles P-C4'-P energy: 2.785
tors. eta vs tors. theta energy: 5.154
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 2.200000
Total energy: -29.833749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.833749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.833749 (E_RNA)
where:
Base-Base interactions energy: -3.297
where: short stacking energy: -6.097
Base-Backbone interact. energy: 1.342
local terms energy: -27.879330
where:
bonds (distance) C4'-P energy: -4.496
bonds (distance) P-C4' energy: -13.086
flat angles C4'-P-C4' energy: -9.630
flat angles P-C4'-P energy: -5.643
tors. eta vs tors. theta energy: 4.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 2.211111
Total energy: -31.453183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.453183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.453183 (E_RNA)
where:
Base-Base interactions energy: -8.900
where: short stacking energy: -8.150
Base-Backbone interact. energy: -0.381
local terms energy: -22.171657
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -7.061
flat angles C4'-P-C4' energy: -6.774
flat angles P-C4'-P energy: -0.973
tors. eta vs tors. theta energy: 7.608
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 74
Temperature: 2.222222
Total energy: -36.564229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.564229 (E_RNA)
where:
Base-Base interactions energy: -0.717
where: short stacking energy: -0.717
Base-Backbone interact. energy: -0.436
local terms energy: -35.410936
where:
bonds (distance) C4'-P energy: -13.515
bonds (distance) P-C4' energy: -17.814
flat angles C4'-P-C4' energy: -7.269
flat angles P-C4'-P energy: -6.848
tors. eta vs tors. theta energy: 10.036
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 74
Temperature: 2.233333
Total energy: -28.749334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.749334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.749334 (E_RNA)
where:
Base-Base interactions energy: -7.870
where: short stacking energy: -7.285
Base-Backbone interact. energy: -0.385
local terms energy: -20.494637
where:
bonds (distance) C4'-P energy: -7.830
bonds (distance) P-C4' energy: -9.157
flat angles C4'-P-C4' energy: -6.680
flat angles P-C4'-P energy: -3.875
tors. eta vs tors. theta energy: 7.047
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 74
Temperature: 2.244444
Total energy: -29.619636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.619636 (E_RNA)
where:
Base-Base interactions energy: -3.032
where: short stacking energy: -3.032
Base-Backbone interact. energy: -2.744
local terms energy: -23.843490
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -4.814
flat angles C4'-P-C4' energy: -4.679
flat angles P-C4'-P energy: -7.429
tors. eta vs tors. theta energy: 7.586
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 2.255556
Total energy: -35.751594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.751594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.751594 (E_RNA)
where:
Base-Base interactions energy: -5.240
where: short stacking energy: -5.088
Base-Backbone interact. energy: -0.086
local terms energy: -30.425172
where:
bonds (distance) C4'-P energy: -5.215
bonds (distance) P-C4' energy: -13.389
flat angles C4'-P-C4' energy: -13.576
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: 7.685
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 2.266667
Total energy: -29.857858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.857858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.857858 (E_RNA)
where:
Base-Base interactions energy: -4.165
where: short stacking energy: -2.346
Base-Backbone interact. energy: -0.653
local terms energy: -25.040302
where:
bonds (distance) C4'-P energy: -10.040
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -11.141
flat angles P-C4'-P energy: -2.220
tors. eta vs tors. theta energy: 14.570
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 74
Temperature: 2.277778
Total energy: -30.010789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.010789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.010789 (E_RNA)
where:
Base-Base interactions energy: -4.070
where: short stacking energy: -2.891
Base-Backbone interact. energy: -0.247
local terms energy: -25.693904
where:
bonds (distance) C4'-P energy: -13.983
bonds (distance) P-C4' energy: -13.599
flat angles C4'-P-C4' energy: -7.587
flat angles P-C4'-P energy: -3.870
tors. eta vs tors. theta energy: 13.345
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 74
Temperature: 2.288889
Total energy: -29.564100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.564100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.564100 (E_RNA)
where:
Base-Base interactions energy: -19.872
where: short stacking energy: -14.334
Base-Backbone interact. energy: -0.069
local terms energy: -9.623399
where:
bonds (distance) C4'-P energy: -9.949
bonds (distance) P-C4' energy: -10.946
flat angles C4'-P-C4' energy: -4.080
flat angles P-C4'-P energy: 5.388
tors. eta vs tors. theta energy: 9.964
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 74
Temperature: 2.300000
Total energy: -31.018342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.018342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.018342 (E_RNA)
where:
Base-Base interactions energy: -6.447
where: short stacking energy: -5.441
Base-Backbone interact. energy: -0.208
local terms energy: -24.363505
where:
bonds (distance) C4'-P energy: -7.435
bonds (distance) P-C4' energy: -13.956
flat angles C4'-P-C4' energy: -5.321
flat angles P-C4'-P energy: -5.225
tors. eta vs tors. theta energy: 7.574
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 2.200000
Total energy: -41.647516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.647516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.647516 (E_RNA)
where:
Base-Base interactions energy: -9.836
where: short stacking energy: -9.836
Base-Backbone interact. energy: -0.043
local terms energy: -31.768418
where:
bonds (distance) C4'-P energy: -9.051
bonds (distance) P-C4' energy: -7.683
flat angles C4'-P-C4' energy: -10.537
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: 3.887
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 75
Temperature: 2.211111
Total energy: -37.120086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.120086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.120086 (E_RNA)
where:
Base-Base interactions energy: -12.393
where: short stacking energy: -9.292
Base-Backbone interact. energy: 1.533
local terms energy: -26.260502
where:
bonds (distance) C4'-P energy: -11.154
bonds (distance) P-C4' energy: -10.922
flat angles C4'-P-C4' energy: -5.183
flat angles P-C4'-P energy: -6.347
tors. eta vs tors. theta energy: 7.345
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 75
Temperature: 2.222222
Total energy: -36.131369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.131369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.131369 (E_RNA)
where:
Base-Base interactions energy: -8.485
where: short stacking energy: -6.435
Base-Backbone interact. energy: 0.317
local terms energy: -27.962864
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -10.009
flat angles C4'-P-C4' energy: -8.660
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: 10.802
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 75
Temperature: 2.233333
Total energy: -31.246064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.246064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.246064 (E_RNA)
where:
Base-Base interactions energy: -5.723
where: short stacking energy: -5.427
Base-Backbone interact. energy: 0.075
local terms energy: -25.597662
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -13.686
flat angles C4'-P-C4' energy: -6.933
flat angles P-C4'-P energy: 1.197
tors. eta vs tors. theta energy: 8.522
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 2.244444
Total energy: -28.149103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.149103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.149103 (E_RNA)
where:
Base-Base interactions energy: 0.300
where: short stacking energy: 0.300
Base-Backbone interact. energy: -0.351
local terms energy: -28.098382
where:
bonds (distance) C4'-P energy: -12.341
bonds (distance) P-C4' energy: -6.660
flat angles C4'-P-C4' energy: -5.070
flat angles P-C4'-P energy: -10.865
tors. eta vs tors. theta energy: 6.837
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 75
Temperature: 2.255556
Total energy: -33.701889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.701889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.701889 (E_RNA)
where:
Base-Base interactions energy: -7.426
where: short stacking energy: -7.426
Base-Backbone interact. energy: -0.554
local terms energy: -25.722797
where:
bonds (distance) C4'-P energy: -9.306
bonds (distance) P-C4' energy: -15.470
flat angles C4'-P-C4' energy: -9.050
flat angles P-C4'-P energy: -0.169
tors. eta vs tors. theta energy: 8.272
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 2.266667
Total energy: -27.126644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.126644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.126644 (E_RNA)
where:
Base-Base interactions energy: -4.101
where: short stacking energy: -3.596
Base-Backbone interact. energy: -1.101
local terms energy: -21.924929
where:
bonds (distance) C4'-P energy: -6.237
bonds (distance) P-C4' energy: -10.297
flat angles C4'-P-C4' energy: -7.213
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: 7.339
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 2.277778
Total energy: -55.891993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.891993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -55.891993 (E_RNA)
where:
Base-Base interactions energy: -11.525
where: short stacking energy: -10.204
Base-Backbone interact. energy: -0.143
local terms energy: -44.224166
where:
bonds (distance) C4'-P energy: -12.618
bonds (distance) P-C4' energy: -10.816
flat angles C4'-P-C4' energy: -13.057
flat angles P-C4'-P energy: -6.596
tors. eta vs tors. theta energy: -1.136
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 2.288889
Total energy: -34.412332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.412332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.412332 (E_RNA)
where:
Base-Base interactions energy: -7.411
where: short stacking energy: -6.686
Base-Backbone interact. energy: 0.390
local terms energy: -27.390640
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -11.789
flat angles C4'-P-C4' energy: -3.514
flat angles P-C4'-P energy: -3.943
tors. eta vs tors. theta energy: 6.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 75
Temperature: 2.300000
Total energy: -31.152677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.152677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.152677 (E_RNA)
where:
Base-Base interactions energy: -9.575
where: short stacking energy: -7.388
Base-Backbone interact. energy: 3.314
local terms energy: -24.891142
where:
bonds (distance) C4'-P energy: -9.132
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -4.105
flat angles P-C4'-P energy: -5.143
tors. eta vs tors. theta energy: 1.312
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 76
Temperature: 2.200000
Total energy: -32.541633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.541633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.541633 (E_RNA)
where:
Base-Base interactions energy: -9.299
where: short stacking energy: -6.781
Base-Backbone interact. energy: 1.726
local terms energy: -24.969067
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -15.045
flat angles C4'-P-C4' energy: -4.932
flat angles P-C4'-P energy: -2.121
tors. eta vs tors. theta energy: 9.523
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 2.211111
Total energy: -36.711676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.711676 (E_RNA)
where:
Base-Base interactions energy: -8.120
where: short stacking energy: -6.224
Base-Backbone interact. energy: -0.030
local terms energy: -28.562496
where:
bonds (distance) C4'-P energy: -15.890
bonds (distance) P-C4' energy: -7.539
flat angles C4'-P-C4' energy: -15.842
flat angles P-C4'-P energy: 6.910
tors. eta vs tors. theta energy: 3.798
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 76
Temperature: 2.222222
Total energy: -33.274359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.274359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.274359 (E_RNA)
where:
Base-Base interactions energy: -9.831
where: short stacking energy: -7.465
Base-Backbone interact. energy: -0.138
local terms energy: -23.305364
where:
bonds (distance) C4'-P energy: -10.307
bonds (distance) P-C4' energy: -5.225
flat angles C4'-P-C4' energy: -10.554
flat angles P-C4'-P energy: -2.023
tors. eta vs tors. theta energy: 4.804
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 76
Temperature: 2.233333
Total energy: -30.054484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.054484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.054484 (E_RNA)
where:
Base-Base interactions energy: -8.217
where: short stacking energy: -7.919
Base-Backbone interact. energy: -0.795
local terms energy: -21.042371
where:
bonds (distance) C4'-P energy: -8.666
bonds (distance) P-C4' energy: -8.307
flat angles C4'-P-C4' energy: -5.988
flat angles P-C4'-P energy: -7.526
tors. eta vs tors. theta energy: 9.445
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 2.244444
Total energy: -33.410800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.410800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.410800 (E_RNA)
where:
Base-Base interactions energy: -12.277
where: short stacking energy: -12.277
Base-Backbone interact. energy: 4.160
local terms energy: -25.293737
where:
bonds (distance) C4'-P energy: -10.033
bonds (distance) P-C4' energy: -11.860
flat angles C4'-P-C4' energy: -5.474
flat angles P-C4'-P energy: -4.157
tors. eta vs tors. theta energy: 6.231
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 2.255556
Total energy: -30.722597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.722597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.722597 (E_RNA)
where:
Base-Base interactions energy: -6.878
where: short stacking energy: -6.454
Base-Backbone interact. energy: -0.280
local terms energy: -23.564618
where:
bonds (distance) C4'-P energy: -12.264
bonds (distance) P-C4' energy: -3.047
flat angles C4'-P-C4' energy: -7.418
flat angles P-C4'-P energy: -5.370
tors. eta vs tors. theta energy: 4.534
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 76
Temperature: 2.266667
Total energy: -32.600322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.600322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.600322 (E_RNA)
where:
Base-Base interactions energy: -3.516
where: short stacking energy: -3.437
Base-Backbone interact. energy: -0.314
local terms energy: -28.770308
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -4.038
flat angles P-C4'-P energy: -1.288
tors. eta vs tors. theta energy: 7.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 76
Temperature: 2.277778
Total energy: -39.548230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.548230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.548230 (E_RNA)
where:
Base-Base interactions energy: -9.066
where: short stacking energy: -7.327
Base-Backbone interact. energy: -0.346
local terms energy: -30.136540
where:
bonds (distance) C4'-P energy: -6.055
bonds (distance) P-C4' energy: -15.153
flat angles C4'-P-C4' energy: -11.424
flat angles P-C4'-P energy: -4.975
tors. eta vs tors. theta energy: 7.471
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 76
Temperature: 2.288889
Total energy: -31.996345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.996345 (E_RNA)
where:
Base-Base interactions energy: -5.413
where: short stacking energy: -4.710
Base-Backbone interact. energy: -0.176
local terms energy: -26.406887
where:
bonds (distance) C4'-P energy: -10.396
bonds (distance) P-C4' energy: -10.866
flat angles C4'-P-C4' energy: -7.558
flat angles P-C4'-P energy: -4.007
tors. eta vs tors. theta energy: 6.420
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 76
Temperature: 2.300000
Total energy: -46.863597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -46.863597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -46.863597 (E_RNA)
where:
Base-Base interactions energy: -8.944
where: short stacking energy: -5.796
Base-Backbone interact. energy: -0.887
local terms energy: -37.032958
where:
bonds (distance) C4'-P energy: -13.819
bonds (distance) P-C4' energy: -11.157
flat angles C4'-P-C4' energy: -8.068
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: 5.097
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 77
Temperature: 2.200000
Total energy: -31.412589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.412589 (E_RNA)
where:
Base-Base interactions energy: -7.678
where: short stacking energy: -2.396
Base-Backbone interact. energy: -0.210
local terms energy: -23.525210
where:
bonds (distance) C4'-P energy: -13.237
bonds (distance) P-C4' energy: -6.609
flat angles C4'-P-C4' energy: -2.260
flat angles P-C4'-P energy: -4.184
tors. eta vs tors. theta energy: 2.765
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 77
Temperature: 2.211111
Total energy: -36.519488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.519488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.519488 (E_RNA)
where:
Base-Base interactions energy: -8.201
where: short stacking energy: -4.868
Base-Backbone interact. energy: 1.722
local terms energy: -30.040081
where:
bonds (distance) C4'-P energy: -9.334
bonds (distance) P-C4' energy: -16.248
flat angles C4'-P-C4' energy: -9.337
flat angles P-C4'-P energy: -1.372
tors. eta vs tors. theta energy: 6.250
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 77
Temperature: 2.222222
Total energy: -29.642799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.642799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.642799 (E_RNA)
where:
Base-Base interactions energy: -2.387
where: short stacking energy: 0.000
Base-Backbone interact. energy: 0.106
local terms energy: -27.362034
where:
bonds (distance) C4'-P energy: -11.540
bonds (distance) P-C4' energy: -13.480
flat angles C4'-P-C4' energy: -8.719
flat angles P-C4'-P energy: -4.601
tors. eta vs tors. theta energy: 10.979
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 2.233333
Total energy: -27.070406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.070406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.070406 (E_RNA)
where:
Base-Base interactions energy: -1.586
where: short stacking energy: -1.412
Base-Backbone interact. energy: -0.518
local terms energy: -24.966863
where:
bonds (distance) C4'-P energy: -5.652
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -8.336
flat angles P-C4'-P energy: -0.345
tors. eta vs tors. theta energy: 6.419
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 77
Temperature: 2.244444
Total energy: -32.860002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.860002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.860002 (E_RNA)
where:
Base-Base interactions energy: -4.695
where: short stacking energy: -3.763
Base-Backbone interact. energy: -0.474
local terms energy: -27.690741
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -6.513
flat angles P-C4'-P energy: 2.346
tors. eta vs tors. theta energy: 8.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 77
Temperature: 2.255556
Total energy: -28.223582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.223582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.223582 (E_RNA)
where:
Base-Base interactions energy: -0.650
where: short stacking energy: 2.491
Base-Backbone interact. energy: -0.906
local terms energy: -26.667316
where:
bonds (distance) C4'-P energy: -12.989
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -1.707
tors. eta vs tors. theta energy: 10.897
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 2.266667
Total energy: -31.597580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.597580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.597580 (E_RNA)
where:
Base-Base interactions energy: -3.632
where: short stacking energy: -2.067
Base-Backbone interact. energy: -0.298
local terms energy: -27.667041
where:
bonds (distance) C4'-P energy: -10.315
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -7.491
flat angles P-C4'-P energy: -6.245
tors. eta vs tors. theta energy: 12.799
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 77
Temperature: 2.277778
Total energy: -37.345857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.345857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.345857 (E_RNA)
where:
Base-Base interactions energy: -5.435
where: short stacking energy: -3.255
Base-Backbone interact. energy: -0.107
local terms energy: -31.804013
where:
bonds (distance) C4'-P energy: -7.056
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -11.153
flat angles P-C4'-P energy: -0.503
tors. eta vs tors. theta energy: 2.167
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 77
Temperature: 2.288889
Total energy: -26.081613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.081613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.081613 (E_RNA)
where:
Base-Base interactions energy: -10.108
where: short stacking energy: -10.108
Base-Backbone interact. energy: 0.441
local terms energy: -16.414296
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -7.996
flat angles C4'-P-C4' energy: -8.894
flat angles P-C4'-P energy: -2.180
tors. eta vs tors. theta energy: 9.337
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 77
Temperature: 2.300000
Total energy: -32.061548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.061548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.061548 (E_RNA)
where:
Base-Base interactions energy: -2.157
where: short stacking energy: -2.157
Base-Backbone interact. energy: -0.208
local terms energy: -29.697319
where:
bonds (distance) C4'-P energy: -10.029
bonds (distance) P-C4' energy: -11.962
flat angles C4'-P-C4' energy: -4.651
flat angles P-C4'-P energy: -9.309
tors. eta vs tors. theta energy: 6.255
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 78
Temperature: 2.200000
Total energy: -27.269402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.269402 (E_RNA)
where:
Base-Base interactions energy: -4.875
where: short stacking energy: -3.537
Base-Backbone interact. energy: 0.999
local terms energy: -23.393366
where:
bonds (distance) C4'-P energy: -11.404
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: 1.391
flat angles P-C4'-P energy: -5.313
tors. eta vs tors. theta energy: 11.398
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 78
Temperature: 2.211111
Total energy: -28.943450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.943450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.943450 (E_RNA)
where:
Base-Base interactions energy: -5.747
where: short stacking energy: -5.393
Base-Backbone interact. energy: -0.508
local terms energy: -22.688808
where:
bonds (distance) C4'-P energy: -13.946
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -4.404
flat angles P-C4'-P energy: -5.222
tors. eta vs tors. theta energy: 9.188
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 78
Temperature: 2.222222
Total energy: -39.239686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.239686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.239686 (E_RNA)
where:
Base-Base interactions energy: -6.236
where: short stacking energy: -6.236
Base-Backbone interact. energy: -0.117
local terms energy: -32.886746
where:
bonds (distance) C4'-P energy: -6.779
bonds (distance) P-C4' energy: -15.650
flat angles C4'-P-C4' energy: -6.915
flat angles P-C4'-P energy: -7.972
tors. eta vs tors. theta energy: 4.430
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 78
Temperature: 2.233333
Total energy: -27.592324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.592324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.592324 (E_RNA)
where:
Base-Base interactions energy: -8.753
where: short stacking energy: -6.916
Base-Backbone interact. energy: -0.741
local terms energy: -18.097619
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: 1.515
flat angles P-C4'-P energy: -5.103
tors. eta vs tors. theta energy: 15.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 78
Temperature: 2.244444
Total energy: -33.429433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.429433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.429433 (E_RNA)
where:
Base-Base interactions energy: -11.360
where: short stacking energy: -7.832
Base-Backbone interact. energy: -0.220
local terms energy: -21.849859
where:
bonds (distance) C4'-P energy: -10.033
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -6.621
flat angles P-C4'-P energy: 4.067
tors. eta vs tors. theta energy: 9.053
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 2.255556
Total energy: -25.668100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.668100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.668100 (E_RNA)
where:
Base-Base interactions energy: -2.352
where: short stacking energy: -0.832
Base-Backbone interact. energy: 2.556
local terms energy: -25.872845
where:
bonds (distance) C4'-P energy: -0.946
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -4.652
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: 3.638
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 78
Temperature: 2.266667
Total energy: -33.809468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.809468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.809468 (E_RNA)
where:
Base-Base interactions energy: -5.719
where: short stacking energy: -3.033
Base-Backbone interact. energy: 2.274
local terms energy: -30.364077
where:
bonds (distance) C4'-P energy: -10.014
bonds (distance) P-C4' energy: -15.220
flat angles C4'-P-C4' energy: -13.113
flat angles P-C4'-P energy: -1.932
tors. eta vs tors. theta energy: 9.914
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 78
Temperature: 2.277778
Total energy: -34.951999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.951999 (E_RNA)
where:
Base-Base interactions energy: -17.350
where: short stacking energy: -11.400
Base-Backbone interact. energy: 1.603
local terms energy: -19.205303
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -7.357
flat angles C4'-P-C4' energy: -16.924
flat angles P-C4'-P energy: 2.480
tors. eta vs tors. theta energy: 9.943
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 78
Temperature: 2.288889
Total energy: -22.906355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.906355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.906355 (E_RNA)
where:
Base-Base interactions energy: -10.663
where: short stacking energy: -9.394
Base-Backbone interact. energy: -0.073
local terms energy: -12.170343
where:
bonds (distance) C4'-P energy: -1.443
bonds (distance) P-C4' energy: 3.801
flat angles C4'-P-C4' energy: -8.488
flat angles P-C4'-P energy: -8.514
tors. eta vs tors. theta energy: 2.472
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 78
Temperature: 2.300000
Total energy: -23.052025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.052025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.052025 (E_RNA)
where:
Base-Base interactions energy: 0.000
where: short stacking energy: 0.000
Base-Backbone interact. energy: 0.120
local terms energy: -23.171823
where:
bonds (distance) C4'-P energy: -11.548
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -5.351
flat angles P-C4'-P energy: 2.929
tors. eta vs tors. theta energy: 10.325
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 2.200000
Total energy: -39.003414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.003414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.003414 (E_RNA)
where:
Base-Base interactions energy: -12.559
where: short stacking energy: -12.559
Base-Backbone interact. energy: -1.061
local terms energy: -25.383834
where:
bonds (distance) C4'-P energy: -11.668
bonds (distance) P-C4' energy: -9.543
flat angles C4'-P-C4' energy: -10.240
flat angles P-C4'-P energy: -2.791
tors. eta vs tors. theta energy: 8.859
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 2.211111
Total energy: -35.609461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.609461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.609461 (E_RNA)
where:
Base-Base interactions energy: -3.131
where: short stacking energy: -3.131
Base-Backbone interact. energy: -0.117
local terms energy: -32.362119
where:
bonds (distance) C4'-P energy: -12.956
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -8.301
flat angles P-C4'-P energy: -0.667
tors. eta vs tors. theta energy: 4.187
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 79
Temperature: 2.222222
Total energy: -35.732268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.732268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.732268 (E_RNA)
where:
Base-Base interactions energy: -6.603
where: short stacking energy: -4.767
Base-Backbone interact. energy: -0.373
local terms energy: -28.756375
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -11.601
flat angles C4'-P-C4' energy: -4.841
flat angles P-C4'-P energy: -3.608
tors. eta vs tors. theta energy: 7.702
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 79
Temperature: 2.233333
Total energy: -34.634871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.634871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.634871 (E_RNA)
where:
Base-Base interactions energy: -3.793
where: short stacking energy: -3.793
Base-Backbone interact. energy: -0.053
local terms energy: -30.788270
where:
bonds (distance) C4'-P energy: -13.145
bonds (distance) P-C4' energy: -13.191
flat angles C4'-P-C4' energy: -14.459
flat angles P-C4'-P energy: 0.129
tors. eta vs tors. theta energy: 9.878
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 79
Temperature: 2.244444
Total energy: -30.855200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.855200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.855200 (E_RNA)
where:
Base-Base interactions energy: -4.749
where: short stacking energy: -3.269
Base-Backbone interact. energy: 1.360
local terms energy: -27.465889
where:
bonds (distance) C4'-P energy: -8.674
bonds (distance) P-C4' energy: -12.093
flat angles C4'-P-C4' energy: -10.285
flat angles P-C4'-P energy: -4.509
tors. eta vs tors. theta energy: 8.094
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 79
Temperature: 2.255556
Total energy: -36.774180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.774180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.774180 (E_RNA)
where:
Base-Base interactions energy: -12.444
where: short stacking energy: -10.992
Base-Backbone interact. energy: 2.365
local terms energy: -26.695365
where:
bonds (distance) C4'-P energy: -8.315
bonds (distance) P-C4' energy: -11.205
flat angles C4'-P-C4' energy: -8.804
flat angles P-C4'-P energy: -5.896
tors. eta vs tors. theta energy: 7.525
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 79
Temperature: 2.266667
Total energy: -31.351735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.351735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.351735 (E_RNA)
where:
Base-Base interactions energy: -1.577
where: short stacking energy: -0.794
Base-Backbone interact. energy: 1.115
local terms energy: -30.889564
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -13.991
flat angles C4'-P-C4' energy: -6.576
flat angles P-C4'-P energy: -4.126
tors. eta vs tors. theta energy: 9.819
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 79
Temperature: 2.277778
Total energy: -31.158197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.158197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.158197 (E_RNA)
where:
Base-Base interactions energy: -0.688
where: short stacking energy: -0.888
Base-Backbone interact. energy: -0.266
local terms energy: -30.204220
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -14.063
flat angles C4'-P-C4' energy: -11.962
flat angles P-C4'-P energy: -1.301
tors. eta vs tors. theta energy: 11.672
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 79
Temperature: 2.288889
Total energy: -37.524446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.524446 (E_RNA)
where:
Base-Base interactions energy: -6.504
where: short stacking energy: -3.616
Base-Backbone interact. energy: -0.547
local terms energy: -30.473720
where:
bonds (distance) C4'-P energy: -11.097
bonds (distance) P-C4' energy: -5.745
flat angles C4'-P-C4' energy: -6.943
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: 6.470
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 79
Temperature: 2.300000
Total energy: -30.581272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.581272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.581272 (E_RNA)
where:
Base-Base interactions energy: -11.615
where: short stacking energy: -11.615
Base-Backbone interact. energy: 4.554
local terms energy: -23.520659
where:
bonds (distance) C4'-P energy: -9.515
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -8.091
flat angles P-C4'-P energy: -3.315
tors. eta vs tors. theta energy: 11.113
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 80
Temperature: 2.200000
Total energy: -31.595597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.595597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.595597 (E_RNA)
where:
Base-Base interactions energy: -7.567
where: short stacking energy: -5.231
Base-Backbone interact. energy: -1.110
local terms energy: -22.918694
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -7.246
flat angles P-C4'-P energy: 1.007
tors. eta vs tors. theta energy: 10.307
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 80
Temperature: 2.211111
Total energy: -36.841749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.841749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.841749 (E_RNA)
where:
Base-Base interactions energy: -9.448
where: short stacking energy: -8.186
Base-Backbone interact. energy: -0.305
local terms energy: -27.088913
where:
bonds (distance) C4'-P energy: -8.515
bonds (distance) P-C4' energy: -11.847
flat angles C4'-P-C4' energy: -8.692
flat angles P-C4'-P energy: -5.006
tors. eta vs tors. theta energy: 6.972
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 80
Temperature: 2.222222
Total energy: -36.854827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.854827 (E_RNA)
where:
Base-Base interactions energy: -5.518
where: short stacking energy: -5.803
Base-Backbone interact. energy: 0.089
local terms energy: -31.425361
where:
bonds (distance) C4'-P energy: -9.904
bonds (distance) P-C4' energy: -13.976
flat angles C4'-P-C4' energy: -9.339
flat angles P-C4'-P energy: -4.660
tors. eta vs tors. theta energy: 6.453
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 80
Temperature: 2.233333
Total energy: -30.755048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.755048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.755048 (E_RNA)
where:
Base-Base interactions energy: -4.518
where: short stacking energy: -3.050
Base-Backbone interact. energy: 0.299
local terms energy: -26.536549
where:
bonds (distance) C4'-P energy: -11.313
bonds (distance) P-C4' energy: -19.162
flat angles C4'-P-C4' energy: -6.939
flat angles P-C4'-P energy: 2.539
tors. eta vs tors. theta energy: 8.339
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 2.244444
Total energy: -36.433329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.433329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.433329 (E_RNA)
where:
Base-Base interactions energy: -6.187
where: short stacking energy: -5.292
Base-Backbone interact. energy: -0.312
local terms energy: -29.934592
where:
bonds (distance) C4'-P energy: -9.135
bonds (distance) P-C4' energy: -14.050
flat angles C4'-P-C4' energy: -10.250
flat angles P-C4'-P energy: -4.106
tors. eta vs tors. theta energy: 7.607
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 80
Temperature: 2.255556
Total energy: -31.283431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.283431 (E_RNA)
where:
Base-Base interactions energy: -6.180
where: short stacking energy: -3.683
Base-Backbone interact. energy: 0.055
local terms energy: -25.158468
where:
bonds (distance) C4'-P energy: -13.023
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -4.666
flat angles P-C4'-P energy: -3.126
tors. eta vs tors. theta energy: 10.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 80
Temperature: 2.266667
Total energy: -31.030462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.030462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.030462 (E_RNA)
where:
Base-Base interactions energy: -4.447
where: short stacking energy: -3.942
Base-Backbone interact. energy: 0.490
local terms energy: -27.073494
where:
bonds (distance) C4'-P energy: -6.907
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -6.382
flat angles P-C4'-P energy: -7.896
tors. eta vs tors. theta energy: 9.134
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 80
Temperature: 2.277778
Total energy: -30.497987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.497987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.497987 (E_RNA)
where:
Base-Base interactions energy: -0.902
where: short stacking energy: -1.963
Base-Backbone interact. energy: 2.447
local terms energy: -32.042517
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -4.061
flat angles C4'-P-C4' energy: -8.940
flat angles P-C4'-P energy: -8.750
tors. eta vs tors. theta energy: 3.325
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 80
Temperature: 2.288889
Total energy: -30.311916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.311916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.311916 (E_RNA)
where:
Base-Base interactions energy: -10.694
where: short stacking energy: -8.774
Base-Backbone interact. energy: -0.074
local terms energy: -19.543272
where:
bonds (distance) C4'-P energy: -5.462
bonds (distance) P-C4' energy: -12.418
flat angles C4'-P-C4' energy: -9.219
flat angles P-C4'-P energy: 0.859
tors. eta vs tors. theta energy: 6.696
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 80
Temperature: 2.300000
Total energy: -37.642945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.642945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.642945 (E_RNA)
where:
Base-Base interactions energy: -13.992
where: short stacking energy: -13.992
Base-Backbone interact. energy: -0.585
local terms energy: -23.065924
where:
bonds (distance) C4'-P energy: -9.747
bonds (distance) P-C4' energy: -3.192
flat angles C4'-P-C4' energy: -13.682
flat angles P-C4'-P energy: -4.540
tors. eta vs tors. theta energy: 8.095
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 81
Temperature: 2.200000
Total energy: -29.495283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.495283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.495283 (E_RNA)
where:
Base-Base interactions energy: -4.957
where: short stacking energy: -3.970
Base-Backbone interact. energy: -0.093
local terms energy: -24.444948
where:
bonds (distance) C4'-P energy: -4.439
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -8.822
flat angles P-C4'-P energy: -3.978
tors. eta vs tors. theta energy: 6.737
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 81
Temperature: 2.211111
Total energy: -26.919885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.919885 (E_RNA)
where:
Base-Base interactions energy: -8.219
where: short stacking energy: -7.464
Base-Backbone interact. energy: -0.255
local terms energy: -18.446530
where:
bonds (distance) C4'-P energy: -6.336
bonds (distance) P-C4' energy: -10.017
flat angles C4'-P-C4' energy: -4.895
flat angles P-C4'-P energy: -6.512
tors. eta vs tors. theta energy: 9.314
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 81
Temperature: 2.222222
Total energy: -42.621666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.621666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -42.621666 (E_RNA)
where:
Base-Base interactions energy: -9.622
where: short stacking energy: -8.469
Base-Backbone interact. energy: 0.686
local terms energy: -33.685809
where:
bonds (distance) C4'-P energy: -12.265
bonds (distance) P-C4' energy: -9.188
flat angles C4'-P-C4' energy: -9.418
flat angles P-C4'-P energy: -5.783
tors. eta vs tors. theta energy: 2.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 81
Temperature: 2.233333
Total energy: -30.824973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.824973 (E_RNA)
where:
Base-Base interactions energy: -1.778
where: short stacking energy: -0.639
Base-Backbone interact. energy: 0.013
local terms energy: -29.060185
where:
bonds (distance) C4'-P energy: -12.580
bonds (distance) P-C4' energy: -14.801
flat angles C4'-P-C4' energy: -4.069
flat angles P-C4'-P energy: -8.518
tors. eta vs tors. theta energy: 10.908
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 81
Temperature: 2.244444
Total energy: -28.548482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.548482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.548482 (E_RNA)
where:
Base-Base interactions energy: -8.539
where: short stacking energy: -6.919
Base-Backbone interact. energy: -0.340
local terms energy: -19.670185
where:
bonds (distance) C4'-P energy: -15.835
bonds (distance) P-C4' energy: -2.606
flat angles C4'-P-C4' energy: -15.035
flat angles P-C4'-P energy: 5.463
tors. eta vs tors. theta energy: 8.343
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 81
Temperature: 2.255556
Total energy: -25.628733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.628733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.628733 (E_RNA)
where:
Base-Base interactions energy: -6.624
where: short stacking energy: -6.280
Base-Backbone interact. energy: -0.261
local terms energy: -18.743367
where:
bonds (distance) C4'-P energy: -4.583
bonds (distance) P-C4' energy: -11.030
flat angles C4'-P-C4' energy: -4.115
flat angles P-C4'-P energy: -6.842
tors. eta vs tors. theta energy: 7.827
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 2.266667
Total energy: -27.081376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.081376 (E_RNA)
where:
Base-Base interactions energy: -8.082
where: short stacking energy: -6.823
Base-Backbone interact. energy: 4.620
local terms energy: -23.619818
where:
bonds (distance) C4'-P energy: -12.496
bonds (distance) P-C4' energy: -6.714
flat angles C4'-P-C4' energy: -6.051
flat angles P-C4'-P energy: -6.782
tors. eta vs tors. theta energy: 8.422
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 81
Temperature: 2.277778
Total energy: -30.338220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.338220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.338220 (E_RNA)
where:
Base-Base interactions energy: -5.832
where: short stacking energy: -5.832
Base-Backbone interact. energy: 1.126
local terms energy: -25.632997
where:
bonds (distance) C4'-P energy: -4.821
bonds (distance) P-C4' energy: -11.925
flat angles C4'-P-C4' energy: -4.070
flat angles P-C4'-P energy: -6.427
tors. eta vs tors. theta energy: 1.610
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 81
Temperature: 2.288889
Total energy: -31.021583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.021583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.021583 (E_RNA)
where:
Base-Base interactions energy: -3.961
where: short stacking energy: -3.934
Base-Backbone interact. energy: -0.104
local terms energy: -26.956815
where:
bonds (distance) C4'-P energy: -11.314
bonds (distance) P-C4' energy: -12.817
flat angles C4'-P-C4' energy: -6.238
flat angles P-C4'-P energy: -9.077
tors. eta vs tors. theta energy: 12.489
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 81
Temperature: 2.300000
Total energy: -28.329044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.329044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.329044 (E_RNA)
where:
Base-Base interactions energy: -2.802
where: short stacking energy: -2.802
Base-Backbone interact. energy: -0.232
local terms energy: -25.294974
where:
bonds (distance) C4'-P energy: -12.195
bonds (distance) P-C4' energy: -9.802
flat angles C4'-P-C4' energy: -9.483
flat angles P-C4'-P energy: -5.632
tors. eta vs tors. theta energy: 11.817
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 82
Temperature: 2.200000
Total energy: -42.928899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.928899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -42.928899 (E_RNA)
where:
Base-Base interactions energy: -4.257
where: short stacking energy: -2.791
Base-Backbone interact. energy: -0.114
local terms energy: -38.558704
where:
bonds (distance) C4'-P energy: -13.114
bonds (distance) P-C4' energy: -9.493
flat angles C4'-P-C4' energy: -14.135
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: 4.754
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 82
Temperature: 2.211111
Total energy: -29.047500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.047500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.047500 (E_RNA)
where:
Base-Base interactions energy: -0.494
where: short stacking energy: -0.096
Base-Backbone interact. energy: -0.331
local terms energy: -28.221908
where:
bonds (distance) C4'-P energy: -15.601
bonds (distance) P-C4' energy: -14.242
flat angles C4'-P-C4' energy: -2.776
flat angles P-C4'-P energy: -5.378
tors. eta vs tors. theta energy: 9.775
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 82
Temperature: 2.222222
Total energy: -26.837988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.837988 (E_RNA)
where:
Base-Base interactions energy: -7.447
where: short stacking energy: -2.077
Base-Backbone interact. energy: -1.395
local terms energy: -17.995642
where:
bonds (distance) C4'-P energy: -10.092
bonds (distance) P-C4' energy: -8.016
flat angles C4'-P-C4' energy: -3.149
flat angles P-C4'-P energy: -6.361
tors. eta vs tors. theta energy: 9.621
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 82
Temperature: 2.233333
Total energy: -29.897736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.897736 (E_RNA)
where:
Base-Base interactions energy: -1.963
where: short stacking energy: 0.167
Base-Backbone interact. energy: -0.180
local terms energy: -27.754872
where:
bonds (distance) C4'-P energy: -18.031
bonds (distance) P-C4' energy: -9.514
flat angles C4'-P-C4' energy: -11.632
flat angles P-C4'-P energy: -0.139
tors. eta vs tors. theta energy: 11.561
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 82
Temperature: 2.244444
Total energy: -31.453392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.453392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.453392 (E_RNA)
where:
Base-Base interactions energy: -7.577
where: short stacking energy: -5.973
Base-Backbone interact. energy: -0.326
local terms energy: -23.550839
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -11.736
flat angles C4'-P-C4' energy: -8.929
flat angles P-C4'-P energy: 4.613
tors. eta vs tors. theta energy: 5.898
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 82
Temperature: 2.255556
Total energy: -28.296445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.296445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.296445 (E_RNA)
where:
Base-Base interactions energy: -1.541
where: short stacking energy: 0.969
Base-Backbone interact. energy: -0.484
local terms energy: -26.271300
where:
bonds (distance) C4'-P energy: -13.423
bonds (distance) P-C4' energy: -9.609
flat angles C4'-P-C4' energy: -6.402
flat angles P-C4'-P energy: -5.807
tors. eta vs tors. theta energy: 8.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 82
Temperature: 2.266667
Total energy: -34.509342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.509342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.509342 (E_RNA)
where:
Base-Base interactions energy: -9.381
where: short stacking energy: -9.310
Base-Backbone interact. energy: -0.224
local terms energy: -24.904365
where:
bonds (distance) C4'-P energy: -8.138
bonds (distance) P-C4' energy: -11.128
flat angles C4'-P-C4' energy: -13.035
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: 12.342
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 2.277778
Total energy: -30.259163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.259163 (E_RNA)
where:
Base-Base interactions energy: -4.047
where: short stacking energy: -4.047
Base-Backbone interact. energy: -0.532
local terms energy: -25.680642
where:
bonds (distance) C4'-P energy: -9.636
bonds (distance) P-C4' energy: -7.778
flat angles C4'-P-C4' energy: -9.707
flat angles P-C4'-P energy: -7.644
tors. eta vs tors. theta energy: 9.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 82
Temperature: 2.288889
Total energy: -36.192823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.192823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.192823 (E_RNA)
where:
Base-Base interactions energy: -7.155
where: short stacking energy: -7.155
Base-Backbone interact. energy: -0.560
local terms energy: -28.477480
where:
bonds (distance) C4'-P energy: -10.032
bonds (distance) P-C4' energy: -13.161
flat angles C4'-P-C4' energy: -3.917
flat angles P-C4'-P energy: -8.796
tors. eta vs tors. theta energy: 7.428
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 82
Temperature: 2.300000
Total energy: -22.168778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.168778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.168778 (E_RNA)
where:
Base-Base interactions energy: -0.142
where: short stacking energy: 0.100
Base-Backbone interact. energy: -0.507
local terms energy: -21.520422
where:
bonds (distance) C4'-P energy: -11.158
bonds (distance) P-C4' energy: -11.743
flat angles C4'-P-C4' energy: -9.700
flat angles P-C4'-P energy: 0.329
tors. eta vs tors. theta energy: 10.751
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 2.200000
Total energy: -34.530800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.530800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.530800 (E_RNA)
where:
Base-Base interactions energy: -6.787
where: short stacking energy: -2.143
Base-Backbone interact. energy: 0.378
local terms energy: -28.122131
where:
bonds (distance) C4'-P energy: -13.251
bonds (distance) P-C4' energy: -11.535
flat angles C4'-P-C4' energy: -8.006
flat angles P-C4'-P energy: -2.066
tors. eta vs tors. theta energy: 6.736
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 83
Temperature: 2.211111
Total energy: -33.040059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.040059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.040059 (E_RNA)
where:
Base-Base interactions energy: -3.944
where: short stacking energy: -3.511
Base-Backbone interact. energy: 2.361
local terms energy: -31.456479
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -18.296
flat angles C4'-P-C4' energy: -4.997
flat angles P-C4'-P energy: 3.183
tors. eta vs tors. theta energy: 6.126
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 2.222222
Total energy: -35.815745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.815745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.815745 (E_RNA)
where:
Base-Base interactions energy: -7.255
where: short stacking energy: -6.960
Base-Backbone interact. energy: 0.125
local terms energy: -28.685380
where:
bonds (distance) C4'-P energy: -7.098
bonds (distance) P-C4' energy: -9.859
flat angles C4'-P-C4' energy: -12.850
flat angles P-C4'-P energy: -6.214
tors. eta vs tors. theta energy: 7.336
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 83
Temperature: 2.233333
Total energy: -31.221444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.221444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.221444 (E_RNA)
where:
Base-Base interactions energy: -7.511
where: short stacking energy: -7.511
Base-Backbone interact. energy: -0.537
local terms energy: -23.173206
where:
bonds (distance) C4'-P energy: -4.830
bonds (distance) P-C4' energy: -10.148
flat angles C4'-P-C4' energy: -9.068
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: 9.464
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 83
Temperature: 2.244444
Total energy: -29.136512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.136512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.136512 (E_RNA)
where:
Base-Base interactions energy: -5.210
where: short stacking energy: -4.581
Base-Backbone interact. energy: -0.362
local terms energy: -23.564558
where:
bonds (distance) C4'-P energy: -11.080
bonds (distance) P-C4' energy: -10.977
flat angles C4'-P-C4' energy: -0.231
flat angles P-C4'-P energy: -8.124
tors. eta vs tors. theta energy: 6.848
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 2.255556
Total energy: -28.162515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.162515 (E_RNA)
where:
Base-Base interactions energy: -6.058
where: short stacking energy: -2.108
Base-Backbone interact. energy: -0.236
local terms energy: -21.868480
where:
bonds (distance) C4'-P energy: -11.222
bonds (distance) P-C4' energy: -10.424
flat angles C4'-P-C4' energy: -7.156
flat angles P-C4'-P energy: -5.734
tors. eta vs tors. theta energy: 12.668
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 2.266667
Total energy: -35.645558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.645558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.645558 (E_RNA)
where:
Base-Base interactions energy: -3.513
where: short stacking energy: -3.580
Base-Backbone interact. energy: -0.543
local terms energy: -31.590031
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -8.180
flat angles C4'-P-C4' energy: -8.323
flat angles P-C4'-P energy: -8.087
tors. eta vs tors. theta energy: 8.609
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 83
Temperature: 2.277778
Total energy: -26.773639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.773639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.773639 (E_RNA)
where:
Base-Base interactions energy: -4.063
where: short stacking energy: -3.580
Base-Backbone interact. energy: 0.784
local terms energy: -23.494589
where:
bonds (distance) C4'-P energy: -12.398
bonds (distance) P-C4' energy: -7.475
flat angles C4'-P-C4' energy: -7.133
flat angles P-C4'-P energy: 1.186
tors. eta vs tors. theta energy: 2.325
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 83
Temperature: 2.288889
Total energy: -27.233327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.233327 (E_RNA)
where:
Base-Base interactions energy: -12.016
where: short stacking energy: -8.881
Base-Backbone interact. energy: -0.201
local terms energy: -15.016701
where:
bonds (distance) C4'-P energy: -7.644
bonds (distance) P-C4' energy: -8.166
flat angles C4'-P-C4' energy: -4.547
flat angles P-C4'-P energy: -3.129
tors. eta vs tors. theta energy: 8.468
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 83
Temperature: 2.300000
Total energy: -39.276214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.276214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.276214 (E_RNA)
where:
Base-Base interactions energy: -9.388
where: short stacking energy: -8.153
Base-Backbone interact. energy: -0.350
local terms energy: -29.537703
where:
bonds (distance) C4'-P energy: -12.319
bonds (distance) P-C4' energy: -14.208
flat angles C4'-P-C4' energy: -9.446
flat angles P-C4'-P energy: -5.347
tors. eta vs tors. theta energy: 11.782
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 84
Temperature: 2.200000
Total energy: -38.693448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.693448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.693448 (E_RNA)
where:
Base-Base interactions energy: -9.812
where: short stacking energy: -6.049
Base-Backbone interact. energy: -0.143
local terms energy: -28.738569
where:
bonds (distance) C4'-P energy: -8.933
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -7.484
flat angles P-C4'-P energy: -4.741
tors. eta vs tors. theta energy: 9.400
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 84
Temperature: 2.211111
Total energy: -30.019916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.019916 (E_RNA)
where:
Base-Base interactions energy: 0.000
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.384
local terms energy: -29.635866
where:
bonds (distance) C4'-P energy: -5.402
bonds (distance) P-C4' energy: -15.452
flat angles C4'-P-C4' energy: -13.680
flat angles P-C4'-P energy: -4.586
tors. eta vs tors. theta energy: 9.484
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 84
Temperature: 2.222222
Total energy: -30.746043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.746043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.746043 (E_RNA)
where:
Base-Base interactions energy: -1.761
where: short stacking energy: -0.586
Base-Backbone interact. energy: 0.267
local terms energy: -29.252437
where:
bonds (distance) C4'-P energy: -10.182
bonds (distance) P-C4' energy: -12.742
flat angles C4'-P-C4' energy: -11.252
flat angles P-C4'-P energy: -5.712
tors. eta vs tors. theta energy: 10.636
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 2.233333
Total energy: -41.886568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.886568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.886568 (E_RNA)
where:
Base-Base interactions energy: -6.234
where: short stacking energy: -3.581
Base-Backbone interact. energy: 1.380
local terms energy: -37.032382
where:
bonds (distance) C4'-P energy: -14.077
bonds (distance) P-C4' energy: -10.032
flat angles C4'-P-C4' energy: -5.875
flat angles P-C4'-P energy: -10.656
tors. eta vs tors. theta energy: 3.607
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 2.244444
Total energy: -28.540830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.540830 (E_RNA)
where:
Base-Base interactions energy: -9.657
where: short stacking energy: -7.254
Base-Backbone interact. energy: -0.325
local terms energy: -18.558619
where:
bonds (distance) C4'-P energy: -10.526
bonds (distance) P-C4' energy: -8.226
flat angles C4'-P-C4' energy: -3.059
flat angles P-C4'-P energy: 1.152
tors. eta vs tors. theta energy: 2.101
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 84
Temperature: 2.255556
Total energy: -37.529634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.529634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.529634 (E_RNA)
where:
Base-Base interactions energy: -4.788
where: short stacking energy: -4.028
Base-Backbone interact. energy: -0.416
local terms energy: -32.325677
where:
bonds (distance) C4'-P energy: -8.601
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -12.216
flat angles P-C4'-P energy: -3.391
tors. eta vs tors. theta energy: 7.586
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 2.266667
Total energy: -45.860445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -45.860445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -45.860445 (E_RNA)
where:
Base-Base interactions energy: -15.664
where: short stacking energy: -15.159
Base-Backbone interact. energy: 1.279
local terms energy: -31.475135
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -7.232
flat angles C4'-P-C4' energy: -6.890
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: 6.087
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 84
Temperature: 2.277778
Total energy: -33.486713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.486713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.486713 (E_RNA)
where:
Base-Base interactions energy: -6.682
where: short stacking energy: -4.947
Base-Backbone interact. energy: -0.226
local terms energy: -26.578478
where:
bonds (distance) C4'-P energy: -7.465
bonds (distance) P-C4' energy: -12.048
flat angles C4'-P-C4' energy: -9.009
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: 10.148
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 84
Temperature: 2.288889
Total energy: -33.592825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.592825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.592825 (E_RNA)
where:
Base-Base interactions energy: -7.136
where: short stacking energy: -2.687
Base-Backbone interact. energy: -0.492
local terms energy: -25.965065
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -14.865
flat angles C4'-P-C4' energy: -7.053
flat angles P-C4'-P energy: -0.242
tors. eta vs tors. theta energy: 11.367
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 84
Temperature: 2.300000
Total energy: -33.642866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.642866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.642866 (E_RNA)
where:
Base-Base interactions energy: -2.690
where: short stacking energy: -1.714
Base-Backbone interact. energy: -0.368
local terms energy: -30.584916
where:
bonds (distance) C4'-P energy: -11.863
bonds (distance) P-C4' energy: -17.804
flat angles C4'-P-C4' energy: -3.488
flat angles P-C4'-P energy: -3.184
tors. eta vs tors. theta energy: 5.755
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 85
Temperature: 2.200000
Total energy: -30.002830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.002830 (E_RNA)
where:
Base-Base interactions energy: -5.034
where: short stacking energy: -2.691
Base-Backbone interact. energy: -0.240
local terms energy: -24.728974
where:
bonds (distance) C4'-P energy: -5.520
bonds (distance) P-C4' energy: -15.533
flat angles C4'-P-C4' energy: -6.936
flat angles P-C4'-P energy: -6.885
tors. eta vs tors. theta energy: 10.146
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 85
Temperature: 2.211111
Total energy: -25.627830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.627830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.627830 (E_RNA)
where:
Base-Base interactions energy: -10.148
where: short stacking energy: -5.477
Base-Backbone interact. energy: 1.520
local terms energy: -16.999413
where:
bonds (distance) C4'-P energy: -4.733
bonds (distance) P-C4' energy: -5.962
flat angles C4'-P-C4' energy: -9.901
flat angles P-C4'-P energy: -5.566
tors. eta vs tors. theta energy: 9.163
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 2.222222
Total energy: -30.751209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.751209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.751209 (E_RNA)
where:
Base-Base interactions energy: -5.345
where: short stacking energy: -3.569
Base-Backbone interact. energy: 1.601
local terms energy: -27.006566
where:
bonds (distance) C4'-P energy: -9.202
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -11.634
flat angles P-C4'-P energy: -5.460
tors. eta vs tors. theta energy: 15.607
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 85
Temperature: 2.233333
Total energy: -26.108547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.108547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.108547 (E_RNA)
where:
Base-Base interactions energy: -5.391
where: short stacking energy: -5.391
Base-Backbone interact. energy: -0.252
local terms energy: -20.465380
where:
bonds (distance) C4'-P energy: -8.417
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: 0.460
flat angles P-C4'-P energy: -1.616
tors. eta vs tors. theta energy: 3.792
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 2.244444
Total energy: -30.576437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.576437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.576437 (E_RNA)
where:
Base-Base interactions energy: -7.819
where: short stacking energy: -7.777
Base-Backbone interact. energy: -0.375
local terms energy: -22.382729
where:
bonds (distance) C4'-P energy: -5.976
bonds (distance) P-C4' energy: -12.377
flat angles C4'-P-C4' energy: -9.275
flat angles P-C4'-P energy: -4.462
tors. eta vs tors. theta energy: 9.708
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 85
Temperature: 2.255556
Total energy: -30.084280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.084280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.084280 (E_RNA)
where:
Base-Base interactions energy: -6.941
where: short stacking energy: -7.011
Base-Backbone interact. energy: -0.666
local terms energy: -22.476785
where:
bonds (distance) C4'-P energy: -2.760
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -7.387
flat angles P-C4'-P energy: 1.661
tors. eta vs tors. theta energy: 4.119
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 85
Temperature: 2.266667
Total energy: -31.301656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.301656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.301656 (E_RNA)
where:
Base-Base interactions energy: -9.720
where: short stacking energy: -7.694
Base-Backbone interact. energy: -0.246
local terms energy: -21.335740
where:
bonds (distance) C4'-P energy: -13.466
bonds (distance) P-C4' energy: -13.766
flat angles C4'-P-C4' energy: -6.274
flat angles P-C4'-P energy: 0.401
tors. eta vs tors. theta energy: 11.769
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 2.277778
Total energy: -27.970007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.970007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.970007 (E_RNA)
where:
Base-Base interactions energy: -2.416
where: short stacking energy: -0.277
Base-Backbone interact. energy: -0.229
local terms energy: -25.324988
where:
bonds (distance) C4'-P energy: -11.574
bonds (distance) P-C4' energy: -14.606
flat angles C4'-P-C4' energy: -6.897
flat angles P-C4'-P energy: -0.052
tors. eta vs tors. theta energy: 7.804
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 2.288889
Total energy: -33.570004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.570004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.570004 (E_RNA)
where:
Base-Base interactions energy: -12.976
where: short stacking energy: -10.753
Base-Backbone interact. energy: -0.239
local terms energy: -20.354400
where:
bonds (distance) C4'-P energy: -7.772
bonds (distance) P-C4' energy: -13.130
flat angles C4'-P-C4' energy: -11.403
flat angles P-C4'-P energy: 5.475
tors. eta vs tors. theta energy: 6.476
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 85
Temperature: 2.300000
Total energy: -31.863341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.863341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.863341 (E_RNA)
where:
Base-Base interactions energy: -6.774
where: short stacking energy: -6.699
Base-Backbone interact. energy: 4.649
local terms energy: -29.738426
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -12.970
flat angles C4'-P-C4' energy: -9.053
flat angles P-C4'-P energy: -1.489
tors. eta vs tors. theta energy: 8.254
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 86
Temperature: 2.200000
Total energy: -32.510928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.510928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.510928 (E_RNA)
where:
Base-Base interactions energy: -1.146
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.613
local terms energy: -30.752084
where:
bonds (distance) C4'-P energy: -11.540
bonds (distance) P-C4' energy: -8.521
flat angles C4'-P-C4' energy: -5.131
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: 5.626
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 86
Temperature: 2.211111
Total energy: -35.651601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.651601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.651601 (E_RNA)
where:
Base-Base interactions energy: -8.709
where: short stacking energy: -9.736
Base-Backbone interact. energy: -0.274
local terms energy: -26.668526
where:
bonds (distance) C4'-P energy: -2.553
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -13.788
flat angles P-C4'-P energy: 2.657
tors. eta vs tors. theta energy: 6.287
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 86
Temperature: 2.222222
Total energy: -32.378400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.378400 (E_RNA)
where:
Base-Base interactions energy: -3.989
where: short stacking energy: -0.621
Base-Backbone interact. energy: 2.634
local terms energy: -31.023604
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -12.546
flat angles C4'-P-C4' energy: -10.073
flat angles P-C4'-P energy: 0.642
tors. eta vs tors. theta energy: 6.403
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 86
Temperature: 2.233333
Total energy: -32.366468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.366468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.366468 (E_RNA)
where:
Base-Base interactions energy: -12.926
where: short stacking energy: -6.478
Base-Backbone interact. energy: -0.576
local terms energy: -18.864190
where:
bonds (distance) C4'-P energy: -9.532
bonds (distance) P-C4' energy: -12.489
flat angles C4'-P-C4' energy: -3.008
flat angles P-C4'-P energy: -2.699
tors. eta vs tors. theta energy: 8.864
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 86
Temperature: 2.244444
Total energy: -38.197035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.197035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.197035 (E_RNA)
where:
Base-Base interactions energy: -9.280
where: short stacking energy: -7.098
Base-Backbone interact. energy: -1.103
local terms energy: -27.814563
where:
bonds (distance) C4'-P energy: -9.498
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -3.253
flat angles P-C4'-P energy: -7.309
tors. eta vs tors. theta energy: 8.241
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 86
Temperature: 2.255556
Total energy: -26.051401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.051401 (E_RNA)
where:
Base-Base interactions energy: -1.959
where: short stacking energy: -1.959
Base-Backbone interact. energy: -0.656
local terms energy: -23.436907
where:
bonds (distance) C4'-P energy: -11.492
bonds (distance) P-C4' energy: -15.093
flat angles C4'-P-C4' energy: -4.449
flat angles P-C4'-P energy: -4.237
tors. eta vs tors. theta energy: 11.834
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 2.266667
Total energy: -31.095978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.095978 (E_RNA)
where:
Base-Base interactions energy: -6.754
where: short stacking energy: -8.737
Base-Backbone interact. energy: -0.633
local terms energy: -23.709407
where:
bonds (distance) C4'-P energy: -7.789
bonds (distance) P-C4' energy: -6.624
flat angles C4'-P-C4' energy: -5.096
flat angles P-C4'-P energy: -7.330
tors. eta vs tors. theta energy: 3.130
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 86
Temperature: 2.277778
Total energy: -31.191519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.191519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.191519 (E_RNA)
where:
Base-Base interactions energy: -12.027
where: short stacking energy: -8.940
Base-Backbone interact. energy: 0.713
local terms energy: -19.877935
where:
bonds (distance) C4'-P energy: -7.643
bonds (distance) P-C4' energy: -9.988
flat angles C4'-P-C4' energy: -7.075
flat angles P-C4'-P energy: -2.476
tors. eta vs tors. theta energy: 7.305
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 2.288889
Total energy: -29.601022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.601022 (E_RNA)
where:
Base-Base interactions energy: -3.725
where: short stacking energy: -3.725
Base-Backbone interact. energy: 1.712
local terms energy: -27.587965
where:
bonds (distance) C4'-P energy: -12.866
bonds (distance) P-C4' energy: -11.564
flat angles C4'-P-C4' energy: -8.171
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: 11.134
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 86
Temperature: 2.300000
Total energy: -32.131735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.131735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.131735 (E_RNA)
where:
Base-Base interactions energy: -4.943
where: short stacking energy: -1.901
Base-Backbone interact. energy: -0.282
local terms energy: -26.907380
where:
bonds (distance) C4'-P energy: -15.299
bonds (distance) P-C4' energy: -14.691
flat angles C4'-P-C4' energy: 5.419
flat angles P-C4'-P energy: -6.169
tors. eta vs tors. theta energy: 3.832
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 87
Temperature: 2.200000
Total energy: -32.178910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.178910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.178910 (E_RNA)
where:
Base-Base interactions energy: -5.443
where: short stacking energy: -5.164
Base-Backbone interact. energy: -0.670
local terms energy: -26.065589
where:
bonds (distance) C4'-P energy: -10.315
bonds (distance) P-C4' energy: -11.451
flat angles C4'-P-C4' energy: -5.884
flat angles P-C4'-P energy: -7.985
tors. eta vs tors. theta energy: 9.570
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 87
Temperature: 2.211111
Total energy: -25.848621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.848621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.848621 (E_RNA)
where:
Base-Base interactions energy: -2.984
where: short stacking energy: -2.349
Base-Backbone interact. energy: 4.191
local terms energy: -27.055269
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -8.490
flat angles C4'-P-C4' energy: -8.796
flat angles P-C4'-P energy: -6.288
tors. eta vs tors. theta energy: 11.903
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 87
Temperature: 2.222222
Total energy: -33.648996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.648996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.648996 (E_RNA)
where:
Base-Base interactions energy: -9.274
where: short stacking energy: -6.432
Base-Backbone interact. energy: 0.044
local terms energy: -24.419021
where:
bonds (distance) C4'-P energy: -7.073
bonds (distance) P-C4' energy: -12.758
flat angles C4'-P-C4' energy: -4.278
flat angles P-C4'-P energy: -3.004
tors. eta vs tors. theta energy: 2.694
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 87
Temperature: 2.233333
Total energy: -34.602774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.602774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.602774 (E_RNA)
where:
Base-Base interactions energy: -5.591
where: short stacking energy: -3.706
Base-Backbone interact. energy: -0.419
local terms energy: -28.592851
where:
bonds (distance) C4'-P energy: -7.225
bonds (distance) P-C4' energy: -15.700
flat angles C4'-P-C4' energy: -6.382
flat angles P-C4'-P energy: -7.322
tors. eta vs tors. theta energy: 8.036
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 87
Temperature: 2.244444
Total energy: -33.613874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.613874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.613874 (E_RNA)
where:
Base-Base interactions energy: -11.737
where: short stacking energy: -11.737
Base-Backbone interact. energy: 1.968
local terms energy: -23.845011
where:
bonds (distance) C4'-P energy: -11.208
bonds (distance) P-C4' energy: -11.459
flat angles C4'-P-C4' energy: -3.096
flat angles P-C4'-P energy: -5.134
tors. eta vs tors. theta energy: 7.052
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 87
Temperature: 2.255556
Total energy: -34.156591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.156591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.156591 (E_RNA)
where:
Base-Base interactions energy: -7.889
where: short stacking energy: -6.688
Base-Backbone interact. energy: 0.279
local terms energy: -26.546766
where:
bonds (distance) C4'-P energy: -9.371
bonds (distance) P-C4' energy: -16.476
flat angles C4'-P-C4' energy: -5.933
flat angles P-C4'-P energy: -3.076
tors. eta vs tors. theta energy: 8.309
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 2.266667
Total energy: -34.621777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.621777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.621777 (E_RNA)
where:
Base-Base interactions energy: -9.650
where: short stacking energy: -9.650
Base-Backbone interact. energy: -0.230
local terms energy: -24.741703
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -5.051
flat angles C4'-P-C4' energy: -8.006
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: 8.325
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 87
Temperature: 2.277778
Total energy: -24.077012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.077012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.077012 (E_RNA)
where:
Base-Base interactions energy: -5.401
where: short stacking energy: -4.125
Base-Backbone interact. energy: -0.329
local terms energy: -18.346596
where:
bonds (distance) C4'-P energy: -13.322
bonds (distance) P-C4' energy: -15.155
flat angles C4'-P-C4' energy: 1.461
flat angles P-C4'-P energy: -4.309
tors. eta vs tors. theta energy: 12.978
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 87
Temperature: 2.288889
Total energy: -30.469226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.469226 (E_RNA)
where:
Base-Base interactions energy: -2.440
where: short stacking energy: -2.440
Base-Backbone interact. energy: -0.209
local terms energy: -27.821051
where:
bonds (distance) C4'-P energy: -14.998
bonds (distance) P-C4' energy: -11.044
flat angles C4'-P-C4' energy: -6.054
flat angles P-C4'-P energy: -1.475
tors. eta vs tors. theta energy: 5.750
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 87
Temperature: 2.300000
Total energy: -25.952268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.952268 (E_RNA)
where:
Base-Base interactions energy: -3.746
where: short stacking energy: -2.101
Base-Backbone interact. energy: 2.926
local terms energy: -25.132344
where:
bonds (distance) C4'-P energy: -3.106
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -9.033
flat angles P-C4'-P energy: -7.204
tors. eta vs tors. theta energy: 12.039
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 88
Temperature: 2.200000
Total energy: -25.599348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.599348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.599348 (E_RNA)
where:
Base-Base interactions energy: -10.127
where: short stacking energy: -7.352
Base-Backbone interact. energy: -0.564
local terms energy: -14.908629
where:
bonds (distance) C4'-P energy: -10.925
bonds (distance) P-C4' energy: -8.338
flat angles C4'-P-C4' energy: -2.284
flat angles P-C4'-P energy: -2.965
tors. eta vs tors. theta energy: 9.604
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 88
Temperature: 2.211111
Total energy: -23.962804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.962804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.962804 (E_RNA)
where:
Base-Base interactions energy: -1.723
where: short stacking energy: -1.404
Base-Backbone interact. energy: 0.575
local terms energy: -22.814122
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -11.844
flat angles C4'-P-C4' energy: -3.185
flat angles P-C4'-P energy: -4.985
tors. eta vs tors. theta energy: 13.611
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 88
Temperature: 2.222222
Total energy: -29.345728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.345728 (E_RNA)
where:
Base-Base interactions energy: -6.703
where: short stacking energy: -6.703
Base-Backbone interact. energy: -0.813
local terms energy: -21.829120
where:
bonds (distance) C4'-P energy: -2.209
bonds (distance) P-C4' energy: -12.679
flat angles C4'-P-C4' energy: -3.718
flat angles P-C4'-P energy: -6.212
tors. eta vs tors. theta energy: 2.989
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 88
Temperature: 2.233333
Total energy: -37.036783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.036783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.036783 (E_RNA)
where:
Base-Base interactions energy: -5.862
where: short stacking energy: -6.952
Base-Backbone interact. energy: -0.119
local terms energy: -31.056133
where:
bonds (distance) C4'-P energy: -8.879
bonds (distance) P-C4' energy: -11.962
flat angles C4'-P-C4' energy: -11.446
flat angles P-C4'-P energy: -7.410
tors. eta vs tors. theta energy: 8.641
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 2.244444
Total energy: -41.001182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.001182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.001182 (E_RNA)
where:
Base-Base interactions energy: -12.031
where: short stacking energy: -9.514
Base-Backbone interact. energy: 0.175
local terms energy: -29.144607
where:
bonds (distance) C4'-P energy: -8.925
bonds (distance) P-C4' energy: -14.005
flat angles C4'-P-C4' energy: -7.548
flat angles P-C4'-P energy: -6.166
tors. eta vs tors. theta energy: 7.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 2.255556
Total energy: -37.853136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.853136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.853136 (E_RNA)
where:
Base-Base interactions energy: -11.333
where: short stacking energy: -10.751
Base-Backbone interact. energy: -0.279
local terms energy: -26.241113
where:
bonds (distance) C4'-P energy: -9.891
bonds (distance) P-C4' energy: -6.872
flat angles C4'-P-C4' energy: -2.691
flat angles P-C4'-P energy: -6.755
tors. eta vs tors. theta energy: -0.032
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 88
Temperature: 2.266667
Total energy: -29.931052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.931052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.931052 (E_RNA)
where:
Base-Base interactions energy: -7.544
where: short stacking energy: -7.544
Base-Backbone interact. energy: -1.023
local terms energy: -21.364146
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -11.131
flat angles C4'-P-C4' energy: -4.463
flat angles P-C4'-P energy: 1.456
tors. eta vs tors. theta energy: 8.757
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 2.277778
Total energy: -37.467709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.467709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.467709 (E_RNA)
where:
Base-Base interactions energy: -11.891
where: short stacking energy: -10.862
Base-Backbone interact. energy: -0.732
local terms energy: -24.845208
where:
bonds (distance) C4'-P energy: -14.352
bonds (distance) P-C4' energy: -12.689
flat angles C4'-P-C4' energy: -3.890
flat angles P-C4'-P energy: -3.773
tors. eta vs tors. theta energy: 9.859
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 88
Temperature: 2.288889
Total energy: -28.721657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.721657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.721657 (E_RNA)
where:
Base-Base interactions energy: -5.138
where: short stacking energy: -4.671
Base-Backbone interact. energy: -0.350
local terms energy: -23.233747
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -15.157
flat angles C4'-P-C4' energy: -4.810
flat angles P-C4'-P energy: -2.205
tors. eta vs tors. theta energy: 10.301
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 88
Temperature: 2.300000
Total energy: -27.995123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.995123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.995123 (E_RNA)
where:
Base-Base interactions energy: -6.103
where: short stacking energy: -3.473
Base-Backbone interact. energy: 0.479
local terms energy: -22.370962
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -6.603
flat angles P-C4'-P energy: 0.655
tors. eta vs tors. theta energy: 5.280
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 89
Temperature: 2.200000
Total energy: -34.582325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.582325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.582325 (E_RNA)
where:
Base-Base interactions energy: 0.129
where: short stacking energy: -2.643
Base-Backbone interact. energy: 0.634
local terms energy: -35.345204
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -5.392
flat angles C4'-P-C4' energy: -12.723
flat angles P-C4'-P energy: -6.992
tors. eta vs tors. theta energy: 5.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 89
Temperature: 2.211111
Total energy: -41.121202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.121202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.121202 (E_RNA)
where:
Base-Base interactions energy: -9.569
where: short stacking energy: -9.202
Base-Backbone interact. energy: -0.451
local terms energy: -31.101094
where:
bonds (distance) C4'-P energy: -13.183
bonds (distance) P-C4' energy: -14.789
flat angles C4'-P-C4' energy: -9.585
flat angles P-C4'-P energy: -5.342
tors. eta vs tors. theta energy: 11.799
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 89
Temperature: 2.222222
Total energy: -34.553792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.553792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.553792 (E_RNA)
where:
Base-Base interactions energy: -8.647
where: short stacking energy: -7.285
Base-Backbone interact. energy: -0.243
local terms energy: -25.663747
where:
bonds (distance) C4'-P energy: -3.812
bonds (distance) P-C4' energy: -16.007
flat angles C4'-P-C4' energy: -13.538
flat angles P-C4'-P energy: 0.184
tors. eta vs tors. theta energy: 7.509
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 2.233333
Total energy: -34.495644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.495644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.495644 (E_RNA)
where:
Base-Base interactions energy: -0.135
where: short stacking energy: -0.235
Base-Backbone interact. energy: -0.584
local terms energy: -33.777380
where:
bonds (distance) C4'-P energy: -9.339
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -2.359
tors. eta vs tors. theta energy: 10.581
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 89
Temperature: 2.244444
Total energy: -34.349136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.349136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.349136 (E_RNA)
where:
Base-Base interactions energy: -2.393
where: short stacking energy: -1.834
Base-Backbone interact. energy: 0.461
local terms energy: -32.416954
where:
bonds (distance) C4'-P energy: -9.112
bonds (distance) P-C4' energy: -15.582
flat angles C4'-P-C4' energy: -8.854
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: 8.392
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 2.255556
Total energy: -37.692963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.692963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.692963 (E_RNA)
where:
Base-Base interactions energy: -9.332
where: short stacking energy: -7.884
Base-Backbone interact. energy: -0.104
local terms energy: -28.256635
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -7.387
flat angles C4'-P-C4' energy: -11.784
flat angles P-C4'-P energy: -2.498
tors. eta vs tors. theta energy: 7.949
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 2.266667
Total energy: -33.411164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.411164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.411164 (E_RNA)
where:
Base-Base interactions energy: -1.266
where: short stacking energy: -0.929
Base-Backbone interact. energy: -0.333
local terms energy: -31.811529
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -5.617
flat angles C4'-P-C4' energy: -16.540
flat angles P-C4'-P energy: -3.903
tors. eta vs tors. theta energy: 7.984
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 2.277778
Total energy: -30.764365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.764365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.764365 (E_RNA)
where:
Base-Base interactions energy: -5.313
where: short stacking energy: -3.889
Base-Backbone interact. energy: 4.997
local terms energy: -30.449056
where:
bonds (distance) C4'-P energy: -9.582
bonds (distance) P-C4' energy: -14.270
flat angles C4'-P-C4' energy: -11.071
flat angles P-C4'-P energy: -3.779
tors. eta vs tors. theta energy: 8.253
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 89
Temperature: 2.288889
Total energy: -26.458982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.458982 (E_RNA)
where:
Base-Base interactions energy: -1.537
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.302
local terms energy: -24.620430
where:
bonds (distance) C4'-P energy: -11.582
bonds (distance) P-C4' energy: -10.463
flat angles C4'-P-C4' energy: -5.097
flat angles P-C4'-P energy: -8.878
tors. eta vs tors. theta energy: 11.400
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 89
Temperature: 2.300000
Total energy: -34.322428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.322428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.322428 (E_RNA)
where:
Base-Base interactions energy: -7.925
where: short stacking energy: -6.867
Base-Backbone interact. energy: 1.899
local terms energy: -28.296581
where:
bonds (distance) C4'-P energy: -12.194
bonds (distance) P-C4' energy: -13.170
flat angles C4'-P-C4' energy: -9.906
flat angles P-C4'-P energy: -2.177
tors. eta vs tors. theta energy: 9.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 90
Temperature: 2.200000
Total energy: -29.091534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.091534 (E_RNA)
where:
Base-Base interactions energy: -9.279
where: short stacking energy: -6.720
Base-Backbone interact. energy: -0.925
local terms energy: -18.887155
where:
bonds (distance) C4'-P energy: -7.404
bonds (distance) P-C4' energy: -13.521
flat angles C4'-P-C4' energy: -5.756
flat angles P-C4'-P energy: -2.953
tors. eta vs tors. theta energy: 10.746
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 90
Temperature: 2.211111
Total energy: -41.861546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.861546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.861546 (E_RNA)
where:
Base-Base interactions energy: -13.227
where: short stacking energy: -12.576
Base-Backbone interact. energy: -0.723
local terms energy: -27.911641
where:
bonds (distance) C4'-P energy: -9.880
bonds (distance) P-C4' energy: -5.799
flat angles C4'-P-C4' energy: -16.646
flat angles P-C4'-P energy: -2.146
tors. eta vs tors. theta energy: 6.559
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 2.222222
Total energy: -29.665642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.665642 (E_RNA)
where:
Base-Base interactions energy: -7.621
where: short stacking energy: -2.848
Base-Backbone interact. energy: 0.985
local terms energy: -23.028921
where:
bonds (distance) C4'-P energy: -11.739
bonds (distance) P-C4' energy: -12.702
flat angles C4'-P-C4' energy: -4.660
flat angles P-C4'-P energy: -4.556
tors. eta vs tors. theta energy: 10.628
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 90
Temperature: 2.233333
Total energy: -29.440665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.440665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.440665 (E_RNA)
where:
Base-Base interactions energy: -2.986
where: short stacking energy: -3.147
Base-Backbone interact. energy: -0.301
local terms energy: -26.153910
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -5.552
flat angles C4'-P-C4' energy: -9.518
flat angles P-C4'-P energy: -6.604
tors. eta vs tors. theta energy: 9.324
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 2.244444
Total energy: -33.785488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.785488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.785488 (E_RNA)
where:
Base-Base interactions energy: -9.611
where: short stacking energy: -9.616
Base-Backbone interact. energy: -0.423
local terms energy: -23.751231
where:
bonds (distance) C4'-P energy: -16.127
bonds (distance) P-C4' energy: -12.664
flat angles C4'-P-C4' energy: -8.391
flat angles P-C4'-P energy: 4.185
tors. eta vs tors. theta energy: 9.246
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 90
Temperature: 2.255556
Total energy: -46.596268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -46.596268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -46.596268 (E_RNA)
where:
Base-Base interactions energy: -15.056
where: short stacking energy: -15.056
Base-Backbone interact. energy: 3.480
local terms energy: -35.020334
where:
bonds (distance) C4'-P energy: -9.035
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -7.756
flat angles P-C4'-P energy: -5.827
tors. eta vs tors. theta energy: 3.628
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 90
Temperature: 2.266667
Total energy: -33.674023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.674023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.674023 (E_RNA)
where:
Base-Base interactions energy: -10.797
where: short stacking energy: -10.141
Base-Backbone interact. energy: 1.923
local terms energy: -24.800321
where:
bonds (distance) C4'-P energy: -14.058
bonds (distance) P-C4' energy: -10.698
flat angles C4'-P-C4' energy: -2.024
flat angles P-C4'-P energy: -7.105
tors. eta vs tors. theta energy: 9.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 2.277778
Total energy: -37.798118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.798118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.798118 (E_RNA)
where:
Base-Base interactions energy: -7.853
where: short stacking energy: -6.685
Base-Backbone interact. energy: -0.531
local terms energy: -29.414365
where:
bonds (distance) C4'-P energy: -13.719
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -13.600
flat angles P-C4'-P energy: -2.434
tors. eta vs tors. theta energy: 8.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 90
Temperature: 2.288889
Total energy: -33.625891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.625891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.625891 (E_RNA)
where:
Base-Base interactions energy: -9.011
where: short stacking energy: -7.341
Base-Backbone interact. energy: 5.212
local terms energy: -29.826565
where:
bonds (distance) C4'-P energy: -11.607
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -3.196
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: 7.131
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 90
Temperature: 2.300000
Total energy: -31.299657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.299657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.299657 (E_RNA)
where:
Base-Base interactions energy: -6.518
where: short stacking energy: -3.290
Base-Backbone interact. energy: -0.453
local terms energy: -24.328065
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -3.044
flat angles P-C4'-P energy: -2.768
tors. eta vs tors. theta energy: 8.405
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 91
Temperature: 2.200000
Total energy: -32.978380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.978380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.978380 (E_RNA)
where:
Base-Base interactions energy: -17.925
where: short stacking energy: -15.198
Base-Backbone interact. energy: 1.365
local terms energy: -16.418357
where:
bonds (distance) C4'-P energy: -6.318
bonds (distance) P-C4' energy: -11.392
flat angles C4'-P-C4' energy: -1.488
flat angles P-C4'-P energy: -5.494
tors. eta vs tors. theta energy: 8.274
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 91
Temperature: 2.211111
Total energy: -49.976986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -49.976986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -49.976986 (E_RNA)
where:
Base-Base interactions energy: -18.694
where: short stacking energy: -12.935
Base-Backbone interact. energy: 1.166
local terms energy: -32.449233
where:
bonds (distance) C4'-P energy: -8.842
bonds (distance) P-C4' energy: -10.628
flat angles C4'-P-C4' energy: -10.461
flat angles P-C4'-P energy: -10.107
tors. eta vs tors. theta energy: 7.589
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 2.222222
Total energy: -28.669894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.669894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.669894 (E_RNA)
where:
Base-Base interactions energy: -0.200
where: short stacking energy: 0.700
Base-Backbone interact. energy: 0.349
local terms energy: -28.818935
where:
bonds (distance) C4'-P energy: -10.632
bonds (distance) P-C4' energy: -13.415
flat angles C4'-P-C4' energy: -9.862
flat angles P-C4'-P energy: -3.726
tors. eta vs tors. theta energy: 8.817
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 91
Temperature: 2.233333
Total energy: -47.176485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -47.176485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -47.176485 (E_RNA)
where:
Base-Base interactions energy: -9.968
where: short stacking energy: -9.968
Base-Backbone interact. energy: 0.124
local terms energy: -37.333158
where:
bonds (distance) C4'-P energy: -15.253
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -8.331
flat angles P-C4'-P energy: -3.326
tors. eta vs tors. theta energy: 6.139
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 2.244444
Total energy: -34.374836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.374836 (E_RNA)
where:
Base-Base interactions energy: -4.952
where: short stacking energy: -4.486
Base-Backbone interact. energy: 0.727
local terms energy: -30.149942
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -10.952
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -1.279
tors. eta vs tors. theta energy: 7.419
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 2.255556
Total energy: -34.586800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.586800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.586800 (E_RNA)
where:
Base-Base interactions energy: -4.352
where: short stacking energy: -3.014
Base-Backbone interact. energy: -0.009
local terms energy: -30.226222
where:
bonds (distance) C4'-P energy: -13.243
bonds (distance) P-C4' energy: -12.558
flat angles C4'-P-C4' energy: -9.416
flat angles P-C4'-P energy: -3.833
tors. eta vs tors. theta energy: 8.824
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 91
Temperature: 2.266667
Total energy: -36.626555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.626555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.626555 (E_RNA)
where:
Base-Base interactions energy: -10.774
where: short stacking energy: -4.750
Base-Backbone interact. energy: -0.201
local terms energy: -25.651380
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -11.126
flat angles C4'-P-C4' energy: -6.428
flat angles P-C4'-P energy: 2.727
tors. eta vs tors. theta energy: 3.626
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 2.277778
Total energy: -29.712187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.712187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.712187 (E_RNA)
where:
Base-Base interactions energy: -7.790
where: short stacking energy: -8.290
Base-Backbone interact. energy: 3.080
local terms energy: -25.001831
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -12.327
flat angles C4'-P-C4' energy: -6.833
flat angles P-C4'-P energy: 0.362
tors. eta vs tors. theta energy: 8.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 91
Temperature: 2.288889
Total energy: -29.694090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.694090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.694090 (E_RNA)
where:
Base-Base interactions energy: -2.304
where: short stacking energy: -2.043
Base-Backbone interact. energy: -0.009
local terms energy: -27.380576
where:
bonds (distance) C4'-P energy: -16.385
bonds (distance) P-C4' energy: -9.313
flat angles C4'-P-C4' energy: -7.192
flat angles P-C4'-P energy: -1.414
tors. eta vs tors. theta energy: 6.923
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 91
Temperature: 2.300000
Total energy: -30.776398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.776398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.776398 (E_RNA)
where:
Base-Base interactions energy: -7.013
where: short stacking energy: -4.223
Base-Backbone interact. energy: -0.922
local terms energy: -22.840866
where:
bonds (distance) C4'-P energy: -6.336
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -8.970
flat angles P-C4'-P energy: 0.534
tors. eta vs tors. theta energy: 8.958
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 2.200000
Total energy: -30.160132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.160132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.160132 (E_RNA)
where:
Base-Base interactions energy: -6.630
where: short stacking energy: -2.929
Base-Backbone interact. energy: -1.267
local terms energy: -22.263857
where:
bonds (distance) C4'-P energy: -8.445
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -0.834
flat angles P-C4'-P energy: -5.418
tors. eta vs tors. theta energy: 10.135
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 92
Temperature: 2.211111
Total energy: -28.838219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.838219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.838219 (E_RNA)
where:
Base-Base interactions energy: -2.337
where: short stacking energy: -1.260
Base-Backbone interact. energy: -0.147
local terms energy: -26.354226
where:
bonds (distance) C4'-P energy: -9.565
bonds (distance) P-C4' energy: -10.518
flat angles C4'-P-C4' energy: -8.240
flat angles P-C4'-P energy: -8.077
tors. eta vs tors. theta energy: 10.047
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 92
Temperature: 2.222222
Total energy: -27.724119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.724119 (E_RNA)
where:
Base-Base interactions energy: -3.780
where: short stacking energy: -0.905
Base-Backbone interact. energy: -1.042
local terms energy: -22.902012
where:
bonds (distance) C4'-P energy: -11.424
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -3.953
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: 11.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 92
Temperature: 2.233333
Total energy: -35.977541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.977541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.977541 (E_RNA)
where:
Base-Base interactions energy: -5.525
where: short stacking energy: -3.087
Base-Backbone interact. energy: -0.475
local terms energy: -29.977694
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -11.367
flat angles C4'-P-C4' energy: -9.400
flat angles P-C4'-P energy: -4.810
tors. eta vs tors. theta energy: 8.996
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 92
Temperature: 2.244444
Total energy: -30.956327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.956327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.956327 (E_RNA)
where:
Base-Base interactions energy: -3.529
where: short stacking energy: -2.078
Base-Backbone interact. energy: 1.151
local terms energy: -28.579126
where:
bonds (distance) C4'-P energy: -14.874
bonds (distance) P-C4' energy: -13.118
flat angles C4'-P-C4' energy: -1.209
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: 6.588
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 92
Temperature: 2.255556
Total energy: -26.717351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.717351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.717351 (E_RNA)
where:
Base-Base interactions energy: 0.662
where: short stacking energy: 0.834
Base-Backbone interact. energy: 1.035
local terms energy: -28.414043
where:
bonds (distance) C4'-P energy: -10.203
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -8.812
flat angles P-C4'-P energy: 3.912
tors. eta vs tors. theta energy: 7.330
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 92
Temperature: 2.266667
Total energy: -30.607509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.607509 (E_RNA)
where:
Base-Base interactions energy: -4.027
where: short stacking energy: -3.156
Base-Backbone interact. energy: -0.457
local terms energy: -26.123159
where:
bonds (distance) C4'-P energy: -4.311
bonds (distance) P-C4' energy: -14.319
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -4.518
tors. eta vs tors. theta energy: 12.040
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 92
Temperature: 2.277778
Total energy: -33.271951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.271951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.271951 (E_RNA)
where:
Base-Base interactions energy: -4.931
where: short stacking energy: -4.931
Base-Backbone interact. energy: -0.282
local terms energy: -28.059703
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -8.773
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -6.607
tors. eta vs tors. theta energy: 11.772
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 92
Temperature: 2.288889
Total energy: -39.965687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.965687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.965687 (E_RNA)
where:
Base-Base interactions energy: -3.268
where: short stacking energy: -1.517
Base-Backbone interact. energy: 0.029
local terms energy: -36.726720
where:
bonds (distance) C4'-P energy: -9.144
bonds (distance) P-C4' energy: -15.935
flat angles C4'-P-C4' energy: -11.516
flat angles P-C4'-P energy: -7.389
tors. eta vs tors. theta energy: 7.257
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 92
Temperature: 2.300000
Total energy: -38.673974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.673974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.673974 (E_RNA)
where:
Base-Base interactions energy: -4.592
where: short stacking energy: -4.592
Base-Backbone interact. energy: 0.224
local terms energy: -34.305366
where:
bonds (distance) C4'-P energy: -11.677
bonds (distance) P-C4' energy: -15.267
flat angles C4'-P-C4' energy: -6.051
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: 7.187
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 2.200000
Total energy: -30.075564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.075564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.075564 (E_RNA)
where:
Base-Base interactions energy: 1.275
where: short stacking energy: -0.025
Base-Backbone interact. energy: -0.322
local terms energy: -31.028624
where:
bonds (distance) C4'-P energy: -4.398
bonds (distance) P-C4' energy: -14.639
flat angles C4'-P-C4' energy: -10.690
flat angles P-C4'-P energy: -8.769
tors. eta vs tors. theta energy: 7.467
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 93
Temperature: 2.211111
Total energy: -39.753195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.753195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.753195 (E_RNA)
where:
Base-Base interactions energy: -9.670
where: short stacking energy: -8.877
Base-Backbone interact. energy: 1.950
local terms energy: -32.034155
where:
bonds (distance) C4'-P energy: -8.534
bonds (distance) P-C4' energy: -13.369
flat angles C4'-P-C4' energy: -7.954
flat angles P-C4'-P energy: -9.280
tors. eta vs tors. theta energy: 7.104
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 2.222222
Total energy: -32.529271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.529271 (E_RNA)
where:
Base-Base interactions energy: -10.713
where: short stacking energy: -7.975
Base-Backbone interact. energy: -1.568
local terms energy: -20.247903
where:
bonds (distance) C4'-P energy: -15.834
bonds (distance) P-C4' energy: -2.151
flat angles C4'-P-C4' energy: -2.773
flat angles P-C4'-P energy: -5.979
tors. eta vs tors. theta energy: 6.488
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 93
Temperature: 2.233333
Total energy: -31.178345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.178345 (E_RNA)
where:
Base-Base interactions energy: -5.984
where: short stacking energy: -3.350
Base-Backbone interact. energy: -0.287
local terms energy: -24.907247
where:
bonds (distance) C4'-P energy: -13.160
bonds (distance) P-C4' energy: -11.219
flat angles C4'-P-C4' energy: -3.708
flat angles P-C4'-P energy: -4.469
tors. eta vs tors. theta energy: 7.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 93
Temperature: 2.244444
Total energy: -25.792862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.792862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.792862 (E_RNA)
where:
Base-Base interactions energy: -3.449
where: short stacking energy: -2.673
Base-Backbone interact. energy: -0.214
local terms energy: -22.129875
where:
bonds (distance) C4'-P energy: -13.249
bonds (distance) P-C4' energy: -9.284
flat angles C4'-P-C4' energy: -4.234
flat angles P-C4'-P energy: -2.211
tors. eta vs tors. theta energy: 6.848
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 2.255556
Total energy: -36.214146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.214146 (E_RNA)
where:
Base-Base interactions energy: -3.925
where: short stacking energy: -0.446
Base-Backbone interact. energy: -0.197
local terms energy: -32.091951
where:
bonds (distance) C4'-P energy: -5.268
bonds (distance) P-C4' energy: -14.084
flat angles C4'-P-C4' energy: -9.634
flat angles P-C4'-P energy: -7.980
tors. eta vs tors. theta energy: 4.873
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 93
Temperature: 2.266667
Total energy: -35.615022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.615022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.615022 (E_RNA)
where:
Base-Base interactions energy: -5.521
where: short stacking energy: -5.283
Base-Backbone interact. energy: -0.331
local terms energy: -29.763610
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -6.046
flat angles C4'-P-C4' energy: -6.527
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: 9.017
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 93
Temperature: 2.277778
Total energy: -40.132715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.132715 (E_RNA)
where:
Base-Base interactions energy: -4.625
where: short stacking energy: -4.136
Base-Backbone interact. energy: -0.598
local terms energy: -34.909343
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -9.395
flat angles P-C4'-P energy: -5.031
tors. eta vs tors. theta energy: 11.150
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 93
Temperature: 2.288889
Total energy: -37.748251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.748251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.748251 (E_RNA)
where:
Base-Base interactions energy: -5.773
where: short stacking energy: -5.554
Base-Backbone interact. energy: -0.282
local terms energy: -31.693335
where:
bonds (distance) C4'-P energy: -7.035
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -5.323
flat angles P-C4'-P energy: -5.871
tors. eta vs tors. theta energy: 3.692
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 93
Temperature: 2.300000
Total energy: -40.560585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -40.560585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -40.560585 (E_RNA)
where:
Base-Base interactions energy: -5.739
where: short stacking energy: -4.945
Base-Backbone interact. energy: -0.130
local terms energy: -34.691582
where:
bonds (distance) C4'-P energy: -8.168
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -5.226
flat angles P-C4'-P energy: -7.395
tors. eta vs tors. theta energy: 3.528
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 94
Temperature: 2.200000
Total energy: -29.504567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.504567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.504567 (E_RNA)
where:
Base-Base interactions energy: -8.547
where: short stacking energy: -7.516
Base-Backbone interact. energy: 0.014
local terms energy: -20.971752
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -4.331
flat angles C4'-P-C4' energy: -3.684
flat angles P-C4'-P energy: -6.815
tors. eta vs tors. theta energy: 10.002
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 2.211111
Total energy: -33.011592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.011592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.011592 (E_RNA)
where:
Base-Base interactions energy: -4.754
where: short stacking energy: -4.754
Base-Backbone interact. energy: -0.100
local terms energy: -28.157759
where:
bonds (distance) C4'-P energy: -8.829
bonds (distance) P-C4' energy: -14.543
flat angles C4'-P-C4' energy: -4.144
flat angles P-C4'-P energy: -1.727
tors. eta vs tors. theta energy: 1.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 2.222222
Total energy: -35.771537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.771537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.771537 (E_RNA)
where:
Base-Base interactions energy: -9.787
where: short stacking energy: -7.835
Base-Backbone interact. energy: 1.046
local terms energy: -27.030804
where:
bonds (distance) C4'-P energy: -3.524
bonds (distance) P-C4' energy: -11.026
flat angles C4'-P-C4' energy: -13.053
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: 5.960
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 2.233333
Total energy: -24.293702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -24.293702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -24.293702 (E_RNA)
where:
Base-Base interactions energy: -4.638
where: short stacking energy: -3.993
Base-Backbone interact. energy: -0.269
local terms energy: -19.387146
where:
bonds (distance) C4'-P energy: -10.572
bonds (distance) P-C4' energy: -14.163
flat angles C4'-P-C4' energy: -9.430
flat angles P-C4'-P energy: 3.547
tors. eta vs tors. theta energy: 11.230
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 2.244444
Total energy: -31.469135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.469135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.469135 (E_RNA)
where:
Base-Base interactions energy: -5.168
where: short stacking energy: -5.168
Base-Backbone interact. energy: -0.355
local terms energy: -25.946736
where:
bonds (distance) C4'-P energy: -10.409
bonds (distance) P-C4' energy: -12.243
flat angles C4'-P-C4' energy: -10.029
flat angles P-C4'-P energy: -4.809
tors. eta vs tors. theta energy: 11.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 94
Temperature: 2.255556
Total energy: -26.349998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.349998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.349998 (E_RNA)
where:
Base-Base interactions energy: -10.914
where: short stacking energy: -9.646
Base-Backbone interact. energy: -0.177
local terms energy: -15.258984
where:
bonds (distance) C4'-P energy: -8.784
bonds (distance) P-C4' energy: -10.109
flat angles C4'-P-C4' energy: -2.680
flat angles P-C4'-P energy: -0.561
tors. eta vs tors. theta energy: 6.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 2.266667
Total energy: -33.084426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.084426 (E_RNA)
where:
Base-Base interactions energy: -4.522
where: short stacking energy: -4.919
Base-Backbone interact. energy: 0.551
local terms energy: -29.113171
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -9.506
flat angles C4'-P-C4' energy: -8.016
flat angles P-C4'-P energy: -5.184
tors. eta vs tors. theta energy: 5.912
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 2.277778
Total energy: -28.756554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.756554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.756554 (E_RNA)
where:
Base-Base interactions energy: -4.714
where: short stacking energy: -1.355
Base-Backbone interact. energy: -0.632
local terms energy: -23.410722
where:
bonds (distance) C4'-P energy: -15.536
bonds (distance) P-C4' energy: -17.488
flat angles C4'-P-C4' energy: -11.770
flat angles P-C4'-P energy: 5.862
tors. eta vs tors. theta energy: 15.522
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 94
Temperature: 2.288889
Total energy: -31.190771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.190771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.190771 (E_RNA)
where:
Base-Base interactions energy: -5.828
where: short stacking energy: -5.764
Base-Backbone interact. energy: 1.789
local terms energy: -27.151688
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -15.734
flat angles C4'-P-C4' energy: -4.859
flat angles P-C4'-P energy: 0.101
tors. eta vs tors. theta energy: 5.796
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 94
Temperature: 2.300000
Total energy: -25.060167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.060167 (E_RNA)
where:
Base-Base interactions energy: -3.486
where: short stacking energy: -1.965
Base-Backbone interact. energy: -0.327
local terms energy: -21.247874
where:
bonds (distance) C4'-P energy: -8.219
bonds (distance) P-C4' energy: -10.100
flat angles C4'-P-C4' energy: -12.048
flat angles P-C4'-P energy: 2.125
tors. eta vs tors. theta energy: 6.993
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 95
Temperature: 2.200000
Total energy: -29.773699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.773699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.773699 (E_RNA)
where:
Base-Base interactions energy: -4.789
where: short stacking energy: -3.247
Base-Backbone interact. energy: -0.255
local terms energy: -24.729252
where:
bonds (distance) C4'-P energy: -11.971
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -10.655
flat angles P-C4'-P energy: 7.611
tors. eta vs tors. theta energy: 2.900
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 2.211111
Total energy: -43.645129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -43.645129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -43.645129 (E_RNA)
where:
Base-Base interactions energy: -8.059
where: short stacking energy: -4.833
Base-Backbone interact. energy: -0.267
local terms energy: -35.319886
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -11.004
flat angles C4'-P-C4' energy: -8.081
flat angles P-C4'-P energy: 0.969
tors. eta vs tors. theta energy: 0.811
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 95
Temperature: 2.222222
Total energy: -29.807788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.807788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.807788 (E_RNA)
where:
Base-Base interactions energy: -4.999
where: short stacking energy: -2.334
Base-Backbone interact. energy: 0.879
local terms energy: -25.687713
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -5.722
flat angles C4'-P-C4' energy: -4.947
flat angles P-C4'-P energy: -8.922
tors. eta vs tors. theta energy: 9.492
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 2.233333
Total energy: -25.482718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.482718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.482718 (E_RNA)
where:
Base-Base interactions energy: -2.700
where: short stacking energy: -2.700
Base-Backbone interact. energy: 0.042
local terms energy: -22.824423
where:
bonds (distance) C4'-P energy: -7.565
bonds (distance) P-C4' energy: -11.680
flat angles C4'-P-C4' energy: -8.623
flat angles P-C4'-P energy: -4.582
tors. eta vs tors. theta energy: 9.626
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 2.244444
Total energy: -36.869738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.869738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.869738 (E_RNA)
where:
Base-Base interactions energy: -9.023
where: short stacking energy: -8.663
Base-Backbone interact. energy: -0.147
local terms energy: -27.699408
where:
bonds (distance) C4'-P energy: -11.831
bonds (distance) P-C4' energy: -7.346
flat angles C4'-P-C4' energy: -5.351
flat angles P-C4'-P energy: -6.932
tors. eta vs tors. theta energy: 3.760
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 2.255556
Total energy: -38.618103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.618103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.618103 (E_RNA)
where:
Base-Base interactions energy: -10.022
where: short stacking energy: -4.361
Base-Backbone interact. energy: -0.245
local terms energy: -28.350998
where:
bonds (distance) C4'-P energy: -8.151
bonds (distance) P-C4' energy: -14.994
flat angles C4'-P-C4' energy: -5.275
flat angles P-C4'-P energy: -5.510
tors. eta vs tors. theta energy: 5.579
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 95
Temperature: 2.266667
Total energy: -25.634327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -25.634327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -25.634327 (E_RNA)
where:
Base-Base interactions energy: -1.225
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.681
local terms energy: -23.728062
where:
bonds (distance) C4'-P energy: -9.465
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -8.718
flat angles P-C4'-P energy: -5.505
tors. eta vs tors. theta energy: 12.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 2.277778
Total energy: -37.087027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.087027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.087027 (E_RNA)
where:
Base-Base interactions energy: -10.197
where: short stacking energy: -8.639
Base-Backbone interact. energy: 0.041
local terms energy: -26.930485
where:
bonds (distance) C4'-P energy: -12.088
bonds (distance) P-C4' energy: -13.228
flat angles C4'-P-C4' energy: -7.913
flat angles P-C4'-P energy: 1.199
tors. eta vs tors. theta energy: 5.099
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 95
Temperature: 2.288889
Total energy: -34.869592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.869592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.869592 (E_RNA)
where:
Base-Base interactions energy: -12.944
where: short stacking energy: -10.142
Base-Backbone interact. energy: 1.104
local terms energy: -23.029943
where:
bonds (distance) C4'-P energy: -10.499
bonds (distance) P-C4' energy: -7.542
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -0.794
tors. eta vs tors. theta energy: 2.634
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 95
Temperature: 2.300000
Total energy: -39.907193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.907193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.907193 (E_RNA)
where:
Base-Base interactions energy: -12.983
where: short stacking energy: -6.134
Base-Backbone interact. energy: 1.872
local terms energy: -28.796004
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: 2.021
flat angles P-C4'-P energy: -5.583
tors. eta vs tors. theta energy: 8.105
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 2.200000
Total energy: -32.475743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.475743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.475743 (E_RNA)
where:
Base-Base interactions energy: -6.544
where: short stacking energy: -6.544
Base-Backbone interact. energy: -0.331
local terms energy: -25.600923
where:
bonds (distance) C4'-P energy: -10.521
bonds (distance) P-C4' energy: -10.781
flat angles C4'-P-C4' energy: -10.941
flat angles P-C4'-P energy: -0.387
tors. eta vs tors. theta energy: 7.029
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 96
Temperature: 2.211111
Total energy: -29.729000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.729000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.729000 (E_RNA)
where:
Base-Base interactions energy: -9.989
where: short stacking energy: -8.434
Base-Backbone interact. energy: -0.336
local terms energy: -19.404650
where:
bonds (distance) C4'-P energy: -2.206
bonds (distance) P-C4' energy: -14.651
flat angles C4'-P-C4' energy: -6.434
flat angles P-C4'-P energy: -3.384
tors. eta vs tors. theta energy: 7.270
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 96
Temperature: 2.222222
Total energy: -26.006792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.006792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.006792 (E_RNA)
where:
Base-Base interactions energy: -3.819
where: short stacking energy: -3.584
Base-Backbone interact. energy: 0.160
local terms energy: -22.348487
where:
bonds (distance) C4'-P energy: -12.140
bonds (distance) P-C4' energy: -15.199
flat angles C4'-P-C4' energy: -5.762
flat angles P-C4'-P energy: -2.862
tors. eta vs tors. theta energy: 13.614
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 96
Temperature: 2.233333
Total energy: -37.523426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.523426 (E_RNA)
where:
Base-Base interactions energy: -8.239
where: short stacking energy: -5.581
Base-Backbone interact. energy: -0.243
local terms energy: -29.041520
where:
bonds (distance) C4'-P energy: -10.736
bonds (distance) P-C4' energy: -12.141
flat angles C4'-P-C4' energy: -10.674
flat angles P-C4'-P energy: -2.152
tors. eta vs tors. theta energy: 6.661
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 96
Temperature: 2.244444
Total energy: -31.950715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.950715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.950715 (E_RNA)
where:
Base-Base interactions energy: -9.023
where: short stacking energy: -7.576
Base-Backbone interact. energy: -0.137
local terms energy: -22.790477
where:
bonds (distance) C4'-P energy: -8.733
bonds (distance) P-C4' energy: -7.235
flat angles C4'-P-C4' energy: -6.277
flat angles P-C4'-P energy: -6.849
tors. eta vs tors. theta energy: 6.304
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 96
Temperature: 2.255556
Total energy: -39.817280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -39.817280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -39.817280 (E_RNA)
where:
Base-Base interactions energy: -6.636
where: short stacking energy: -5.879
Base-Backbone interact. energy: -0.058
local terms energy: -33.123959
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -12.992
flat angles C4'-P-C4' energy: -5.452
flat angles P-C4'-P energy: -3.617
tors. eta vs tors. theta energy: 5.313
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 96
Temperature: 2.266667
Total energy: -36.482694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.482694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.482694 (E_RNA)
where:
Base-Base interactions energy: -1.770
where: short stacking energy: -1.770
Base-Backbone interact. energy: 0.368
local terms energy: -35.080918
where:
bonds (distance) C4'-P energy: -11.849
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -5.880
flat angles P-C4'-P energy: -7.049
tors. eta vs tors. theta energy: 7.208
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 96
Temperature: 2.277778
Total energy: -32.301140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.301140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.301140 (E_RNA)
where:
Base-Base interactions energy: -2.108
where: short stacking energy: -2.108
Base-Backbone interact. energy: 4.109
local terms energy: -34.301529
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -9.654
flat angles C4'-P-C4' energy: -8.759
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: 3.248
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 96
Temperature: 2.288889
Total energy: -26.067535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -26.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -26.067535 (E_RNA)
where:
Base-Base interactions energy: -6.162
where: short stacking energy: -3.800
Base-Backbone interact. energy: 0.182
local terms energy: -20.088110
where:
bonds (distance) C4'-P energy: -2.751
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -5.663
flat angles P-C4'-P energy: -3.612
tors. eta vs tors. theta energy: 7.796
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 96
Temperature: 2.300000
Total energy: -30.226414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.226414 (E_RNA)
where:
Base-Base interactions energy: -1.872
where: short stacking energy: -1.780
Base-Backbone interact. energy: -0.417
local terms energy: -27.937246
where:
bonds (distance) C4'-P energy: -4.318
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -2.279
tors. eta vs tors. theta energy: 10.797
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 2.200000
Total energy: -34.307669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.307669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.307669 (E_RNA)
where:
Base-Base interactions energy: -3.384
where: short stacking energy: -3.384
Base-Backbone interact. energy: 0.372
local terms energy: -31.295792
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -8.403
flat angles C4'-P-C4' energy: -8.665
flat angles P-C4'-P energy: -6.566
tors. eta vs tors. theta energy: 6.445
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 97
Temperature: 2.211111
Total energy: -36.160792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.160792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.160792 (E_RNA)
where:
Base-Base interactions energy: -13.641
where: short stacking energy: -11.831
Base-Backbone interact. energy: -0.297
local terms energy: -22.223561
where:
bonds (distance) C4'-P energy: -4.717
bonds (distance) P-C4' energy: -11.255
flat angles C4'-P-C4' energy: -7.540
flat angles P-C4'-P energy: 0.368
tors. eta vs tors. theta energy: 0.921
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 2.222222
Total energy: -34.346727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.346727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.346727 (E_RNA)
where:
Base-Base interactions energy: -7.707
where: short stacking energy: -6.773
Base-Backbone interact. energy: 1.883
local terms energy: -28.522753
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -8.511
flat angles C4'-P-C4' energy: -4.953
flat angles P-C4'-P energy: -1.853
tors. eta vs tors. theta energy: 3.262
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 97
Temperature: 2.233333
Total energy: -33.712370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.712370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.712370 (E_RNA)
where:
Base-Base interactions energy: -5.977
where: short stacking energy: -5.303
Base-Backbone interact. energy: -0.330
local terms energy: -27.405031
where:
bonds (distance) C4'-P energy: -13.696
bonds (distance) P-C4' energy: -12.750
flat angles C4'-P-C4' energy: -2.638
flat angles P-C4'-P energy: 1.569
tors. eta vs tors. theta energy: 0.111
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 97
Temperature: 2.244444
Total energy: -30.116068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.116068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.116068 (E_RNA)
where:
Base-Base interactions energy: -2.797
where: short stacking energy: -2.797
Base-Backbone interact. energy: -0.180
local terms energy: -27.139385
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -12.941
flat angles C4'-P-C4' energy: -13.896
flat angles P-C4'-P energy: 4.758
tors. eta vs tors. theta energy: 10.180
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 97
Temperature: 2.255556
Total energy: -41.388801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -41.388801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -41.388801 (E_RNA)
where:
Base-Base interactions energy: -9.676
where: short stacking energy: -5.566
Base-Backbone interact. energy: 0.261
local terms energy: -31.973592
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -14.946
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -4.088
tors. eta vs tors. theta energy: 7.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 2.266667
Total energy: -37.862066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.862066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.862066 (E_RNA)
where:
Base-Base interactions energy: -10.516
where: short stacking energy: -8.916
Base-Backbone interact. energy: 5.027
local terms energy: -32.373170
where:
bonds (distance) C4'-P energy: -15.763
bonds (distance) P-C4' energy: -12.585
flat angles C4'-P-C4' energy: -9.462
flat angles P-C4'-P energy: -1.166
tors. eta vs tors. theta energy: 6.603
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 97
Temperature: 2.277778
Total energy: -37.701975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.701975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.701975 (E_RNA)
where:
Base-Base interactions energy: -5.856
where: short stacking energy: -3.357
Base-Backbone interact. energy: 0.166
local terms energy: -32.011815
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -13.764
flat angles C4'-P-C4' energy: -6.791
flat angles P-C4'-P energy: -8.001
tors. eta vs tors. theta energy: 9.976
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 97
Temperature: 2.288889
Total energy: -37.840842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -37.840842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -37.840842 (E_RNA)
where:
Base-Base interactions energy: -7.099
where: short stacking energy: -10.907
Base-Backbone interact. energy: -0.151
local terms energy: -30.590836
where:
bonds (distance) C4'-P energy: -13.092
bonds (distance) P-C4' energy: -12.622
flat angles C4'-P-C4' energy: -0.641
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: 7.338
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 97
Temperature: 2.300000
Total energy: -34.630227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.630227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.630227 (E_RNA)
where:
Base-Base interactions energy: -6.060
where: short stacking energy: -5.145
Base-Backbone interact. energy: 0.802
local terms energy: -29.372616
where:
bonds (distance) C4'-P energy: -8.422
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -7.111
flat angles P-C4'-P energy: -3.920
tors. eta vs tors. theta energy: 4.845
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 2.200000
Total energy: -45.600729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -45.600729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -45.600729 (E_RNA)
where:
Base-Base interactions energy: -7.418
where: short stacking energy: -5.535
Base-Backbone interact. energy: -0.617
local terms energy: -37.566007
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -14.247
flat angles C4'-P-C4' energy: -6.341
flat angles P-C4'-P energy: -9.477
tors. eta vs tors. theta energy: 4.714
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 2.211111
Total energy: -33.232771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.232771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.232771 (E_RNA)
where:
Base-Base interactions energy: -13.339
where: short stacking energy: -13.339
Base-Backbone interact. energy: -0.150
local terms energy: -19.743631
where:
bonds (distance) C4'-P energy: -9.579
bonds (distance) P-C4' energy: -5.900
flat angles C4'-P-C4' energy: -8.758
flat angles P-C4'-P energy: -2.634
tors. eta vs tors. theta energy: 7.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 2.222222
Total energy: -34.840614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.840614 (E_RNA)
where:
Base-Base interactions energy: -3.575
where: short stacking energy: -3.520
Base-Backbone interact. energy: -0.247
local terms energy: -31.018393
where:
bonds (distance) C4'-P energy: -11.106
bonds (distance) P-C4' energy: -12.949
flat angles C4'-P-C4' energy: -9.717
flat angles P-C4'-P energy: -2.381
tors. eta vs tors. theta energy: 5.135
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 98
Temperature: 2.233333
Total energy: -32.909209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.909209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.909209 (E_RNA)
where:
Base-Base interactions energy: -6.633
where: short stacking energy: -6.026
Base-Backbone interact. energy: -0.926
local terms energy: -25.350359
where:
bonds (distance) C4'-P energy: -2.031
bonds (distance) P-C4' energy: -13.603
flat angles C4'-P-C4' energy: -6.488
flat angles P-C4'-P energy: -9.598
tors. eta vs tors. theta energy: 6.370
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 98
Temperature: 2.244444
Total energy: -32.436317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.436317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.436317 (E_RNA)
where:
Base-Base interactions energy: -7.911
where: short stacking energy: -7.911
Base-Backbone interact. energy: -0.108
local terms energy: -24.417568
where:
bonds (distance) C4'-P energy: -10.766
bonds (distance) P-C4' energy: -8.721
flat angles C4'-P-C4' energy: -4.386
flat angles P-C4'-P energy: -4.282
tors. eta vs tors. theta energy: 3.738
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 98
Temperature: 2.255556
Total energy: -27.055550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.055550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.055550 (E_RNA)
where:
Base-Base interactions energy: -6.774
where: short stacking energy: -4.437
Base-Backbone interact. energy: -0.546
local terms energy: -19.735596
where:
bonds (distance) C4'-P energy: -13.417
bonds (distance) P-C4' energy: -11.178
flat angles C4'-P-C4' energy: -6.445
flat angles P-C4'-P energy: 1.664
tors. eta vs tors. theta energy: 9.641
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 98
Temperature: 2.266667
Total energy: -27.044564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.044564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.044564 (E_RNA)
where:
Base-Base interactions energy: -9.604
where: short stacking energy: -9.221
Base-Backbone interact. energy: -0.236
local terms energy: -17.205401
where:
bonds (distance) C4'-P energy: -3.665
bonds (distance) P-C4' energy: -13.426
flat angles C4'-P-C4' energy: -0.924
flat angles P-C4'-P energy: -5.433
tors. eta vs tors. theta energy: 6.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 2.277778
Total energy: -31.423381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.423381 (E_RNA)
where:
Base-Base interactions energy: -8.880
where: short stacking energy: -2.564
Base-Backbone interact. energy: -0.541
local terms energy: -22.002407
where:
bonds (distance) C4'-P energy: -12.360
bonds (distance) P-C4' energy: -9.963
flat angles C4'-P-C4' energy: -3.350
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: 9.210
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 98
Temperature: 2.288889
Total energy: -21.083104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -21.083104 (E_RNA)
where:
Base-Base interactions energy: -0.328
where: short stacking energy: -1.874
Base-Backbone interact. energy: -0.353
local terms energy: -20.402110
where:
bonds (distance) C4'-P energy: -6.979
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -4.884
flat angles P-C4'-P energy: -0.071
tors. eta vs tors. theta energy: 7.804
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 98
Temperature: 2.300000
Total energy: -21.651159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -21.651159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -21.651159 (E_RNA)
where:
Base-Base interactions energy: -4.398
where: short stacking energy: -4.234
Base-Backbone interact. energy: -0.872
local terms energy: -16.380958
where:
bonds (distance) C4'-P energy: -17.625
bonds (distance) P-C4' energy: -0.470
flat angles C4'-P-C4' energy: -11.547
flat angles P-C4'-P energy: -0.340
tors. eta vs tors. theta energy: 13.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 2.200000
Total energy: -29.405175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.405175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.405175 (E_RNA)
where:
Base-Base interactions energy: -4.262
where: short stacking energy: -4.262
Base-Backbone interact. energy: -0.211
local terms energy: -24.932297
where:
bonds (distance) C4'-P energy: -12.145
bonds (distance) P-C4' energy: -13.982
flat angles C4'-P-C4' energy: -9.006
flat angles P-C4'-P energy: 7.308
tors. eta vs tors. theta energy: 2.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 99
Temperature: 2.211111
Total energy: -30.672319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.672319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.672319 (E_RNA)
where:
Base-Base interactions energy: -6.257
where: short stacking energy: -6.357
Base-Backbone interact. energy: 0.015
local terms energy: -24.431090
where:
bonds (distance) C4'-P energy: -9.942
bonds (distance) P-C4' energy: -11.096
flat angles C4'-P-C4' energy: -8.719
flat angles P-C4'-P energy: -4.175
tors. eta vs tors. theta energy: 9.501
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 99
Temperature: 2.222222
Total energy: -35.091446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.091446 (E_RNA)
where:
Base-Base interactions energy: -9.260
where: short stacking energy: -9.260
Base-Backbone interact. energy: 1.855
local terms energy: -27.686749
where:
bonds (distance) C4'-P energy: -15.125
bonds (distance) P-C4' energy: -5.896
flat angles C4'-P-C4' energy: -13.169
flat angles P-C4'-P energy: -0.521
tors. eta vs tors. theta energy: 7.025
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 99
Temperature: 2.233333
Total energy: -38.933296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.933296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.933296 (E_RNA)
where:
Base-Base interactions energy: -13.316
where: short stacking energy: -9.767
Base-Backbone interact. energy: 1.273
local terms energy: -26.890077
where:
bonds (distance) C4'-P energy: -9.212
bonds (distance) P-C4' energy: -9.128
flat angles C4'-P-C4' energy: 1.721
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: 2.507
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 2.244444
Total energy: -29.752253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.752253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.752253 (E_RNA)
where:
Base-Base interactions energy: -11.011
where: short stacking energy: -6.965
Base-Backbone interact. energy: 0.220
local terms energy: -18.961415
where:
bonds (distance) C4'-P energy: -12.401
bonds (distance) P-C4' energy: -13.724
flat angles C4'-P-C4' energy: -9.126
flat angles P-C4'-P energy: 8.404
tors. eta vs tors. theta energy: 7.885
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 99
Temperature: 2.255556
Total energy: -23.942166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -23.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -23.942166 (E_RNA)
where:
Base-Base interactions energy: -3.516
where: short stacking energy: -0.184
Base-Backbone interact. energy: 0.264
local terms energy: -20.690035
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -9.244
flat angles C4'-P-C4' energy: -1.981
flat angles P-C4'-P energy: -4.032
tors. eta vs tors. theta energy: 7.271
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 99
Temperature: 2.266667
Total energy: -27.537252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.537252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.537252 (E_RNA)
where:
Base-Base interactions energy: -3.956
where: short stacking energy: 0.000
Base-Backbone interact. energy: 0.399
local terms energy: -23.979678
where:
bonds (distance) C4'-P energy: -7.806
bonds (distance) P-C4' energy: -11.731
flat angles C4'-P-C4' energy: -6.690
flat angles P-C4'-P energy: -9.662
tors. eta vs tors. theta energy: 11.909
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 99
Temperature: 2.277778
Total energy: -32.811688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.811688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.811688 (E_RNA)
where:
Base-Base interactions energy: -5.113
where: short stacking energy: -4.360
Base-Backbone interact. energy: 2.851
local terms energy: -30.549235
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -10.219
flat angles C4'-P-C4' energy: -4.835
flat angles P-C4'-P energy: -5.330
tors. eta vs tors. theta energy: 6.307
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 99
Temperature: 2.288889
Total energy: -22.869805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.869805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.869805 (E_RNA)
where:
Base-Base interactions energy: -7.940
where: short stacking energy: -6.557
Base-Backbone interact. energy: 3.814
local terms energy: -18.743966
where:
bonds (distance) C4'-P energy: -8.829
bonds (distance) P-C4' energy: -9.202
flat angles C4'-P-C4' energy: -3.311
flat angles P-C4'-P energy: -5.463
tors. eta vs tors. theta energy: 8.061
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 99
Temperature: 2.300000
Total energy: -30.245672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.245672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.245672 (E_RNA)
where:
Base-Base interactions energy: -5.615
where: short stacking energy: -0.546
Base-Backbone interact. energy: 0.854
local terms energy: -25.485431
where:
bonds (distance) C4'-P energy: -15.607
bonds (distance) P-C4' energy: -10.067
flat angles C4'-P-C4' energy: -8.740
flat angles P-C4'-P energy: 1.520
tors. eta vs tors. theta energy: 7.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 100
Temperature: 2.200000
Total energy: -35.378431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.378431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.378431 (E_RNA)
where:
Base-Base interactions energy: -15.488
where: short stacking energy: -15.688
Base-Backbone interact. energy: 2.364
local terms energy: -22.254607
where:
bonds (distance) C4'-P energy: -10.069
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -6.894
flat angles P-C4'-P energy: 2.791
tors. eta vs tors. theta energy: 4.367
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 100
Temperature: 2.211111
Total energy: -29.893035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.893035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.893035 (E_RNA)
where:
Base-Base interactions energy: -5.290
where: short stacking energy: -5.290
Base-Backbone interact. energy: 0.519
local terms energy: -25.121376
where:
bonds (distance) C4'-P energy: -6.891
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -2.645
flat angles P-C4'-P energy: -3.328
tors. eta vs tors. theta energy: 5.363
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 2.222222
Total energy: -30.772785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.772785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.772785 (E_RNA)
where:
Base-Base interactions energy: -8.861
where: short stacking energy: -8.411
Base-Backbone interact. energy: -0.226
local terms energy: -21.685506
where:
bonds (distance) C4'-P energy: -5.148
bonds (distance) P-C4' energy: -8.148
flat angles C4'-P-C4' energy: -13.816
flat angles P-C4'-P energy: -4.589
tors. eta vs tors. theta energy: 10.016
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 100
Temperature: 2.233333
Total energy: -35.317859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.317859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.317859 (E_RNA)
where:
Base-Base interactions energy: -10.915
where: short stacking energy: -10.837
Base-Backbone interact. energy: 3.926
local terms energy: -28.329600
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -15.138
flat angles C4'-P-C4' energy: -3.795
flat angles P-C4'-P energy: -6.379
tors. eta vs tors. theta energy: 8.282
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 100
Temperature: 2.244444
Total energy: -31.325226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.325226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.325226 (E_RNA)
where:
Base-Base interactions energy: -5.484
where: short stacking energy: -0.442
Base-Backbone interact. energy: 1.784
local terms energy: -27.625333
where:
bonds (distance) C4'-P energy: -11.969
bonds (distance) P-C4' energy: -11.241
flat angles C4'-P-C4' energy: -4.444
flat angles P-C4'-P energy: -10.333
tors. eta vs tors. theta energy: 10.362
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 100
Temperature: 2.255556
Total energy: -34.551028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -34.551028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -34.551028 (E_RNA)
where:
Base-Base interactions energy: -2.829
where: short stacking energy: -2.104
Base-Backbone interact. energy: -0.296
local terms energy: -31.425309
where:
bonds (distance) C4'-P energy: -13.321
bonds (distance) P-C4' energy: -10.878
flat angles C4'-P-C4' energy: -6.579
flat angles P-C4'-P energy: -6.121
tors. eta vs tors. theta energy: 5.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 100
Temperature: 2.266667
Total energy: -38.089135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -38.089135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -38.089135 (E_RNA)
where:
Base-Base interactions energy: -2.169
where: short stacking energy: -2.221
Base-Backbone interact. energy: -0.244
local terms energy: -35.675856
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -9.395
flat angles C4'-P-C4' energy: -7.321
flat angles P-C4'-P energy: -7.841
tors. eta vs tors. theta energy: 5.671
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 100
Temperature: 2.277778
Total energy: -22.623028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -22.623028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -22.623028 (E_RNA)
where:
Base-Base interactions energy: -2.773
where: short stacking energy: -0.116
Base-Backbone interact. energy: -0.750
local terms energy: -19.100658
where:
bonds (distance) C4'-P energy: -7.590
bonds (distance) P-C4' energy: -8.698
flat angles C4'-P-C4' energy: -14.931
flat angles P-C4'-P energy: 0.651
tors. eta vs tors. theta energy: 11.469
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 100
Temperature: 2.288889
Total energy: -27.699696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -27.699696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -27.699696 (E_RNA)
where:
Base-Base interactions energy: 1.211
where: short stacking energy: 2.973
Base-Backbone interact. energy: 0.581
local terms energy: -29.492479
where:
bonds (distance) C4'-P energy: -16.720
bonds (distance) P-C4' energy: -16.188
flat angles C4'-P-C4' energy: -3.964
flat angles P-C4'-P energy: -3.157
tors. eta vs tors. theta energy: 10.536
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 100
Temperature: 2.300000
Total energy: -29.540798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -29.540798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -29.540798 (E_RNA)
where:
Base-Base interactions energy: -3.808
where: short stacking energy: -2.006
Base-Backbone interact. energy: 0.601
local terms energy: -26.333690
where:
bonds (distance) C4'-P energy: -9.277
bonds (distance) P-C4' energy: -15.461
flat angles C4'-P-C4' energy: -9.429
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: 13.313
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 101
Temperature: 2.200000
Total energy: -35.949755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.949755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.949755 (E_RNA)
where:
Base-Base interactions energy: -8.874
where: short stacking energy: -8.878
Base-Backbone interact. energy: -0.297
local terms energy: -26.778682
where:
bonds (distance) C4'-P energy: -4.452
bonds (distance) P-C4' energy: -5.057
flat angles C4'-P-C4' energy: -8.173
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: 2.015
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 101
Temperature: 2.211111
Total energy: -33.111461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -33.111461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -33.111461 (E_RNA)
where:
Base-Base interactions energy: -5.389
where: short stacking energy: -4.216
Base-Backbone interact. energy: -0.265
local terms energy: -27.457891
where:
bonds (distance) C4'-P energy: -9.817
bonds (distance) P-C4' energy: -7.768
flat angles C4'-P-C4' energy: -12.069
flat angles P-C4'-P energy: -5.606
tors. eta vs tors. theta energy: 7.803
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 2.222222
Total energy: -32.585037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.585037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.585037 (E_RNA)
where:
Base-Base interactions energy: -10.256
where: short stacking energy: -9.190
Base-Backbone interact. energy: -0.679
local terms energy: -21.649961
where:
bonds (distance) C4'-P energy: -10.348
bonds (distance) P-C4' energy: -12.189
flat angles C4'-P-C4' energy: -0.595
flat angles P-C4'-P energy: -7.870
tors. eta vs tors. theta energy: 9.352
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 101
Temperature: 2.233333
Total energy: -36.012389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -36.012389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -36.012389 (E_RNA)
where:
Base-Base interactions energy: -6.749
where: short stacking energy: -5.498
Base-Backbone interact. energy: 0.440
local terms energy: -29.703674
where:
bonds (distance) C4'-P energy: -5.942
bonds (distance) P-C4' energy: -10.590
flat angles C4'-P-C4' energy: -11.709
flat angles P-C4'-P energy: -7.038
tors. eta vs tors. theta energy: 5.576
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 101
Temperature: 2.244444
Total energy: -35.149368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -35.149368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.149368 (E_RNA)
where:
Base-Base interactions energy: -4.170
where: short stacking energy: -3.231
Base-Backbone interact. energy: 0.893
local terms energy: -31.872053
where:
bonds (distance) C4'-P energy: -11.855
bonds (distance) P-C4' energy: -13.146
flat angles C4'-P-C4' energy: -8.483
flat angles P-C4'-P energy: -4.730
tors. eta vs tors. theta energy: 6.342
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 101
Temperature: 2.255556
Total energy: -30.863911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -30.863911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -30.863911 (E_RNA)
where:
Base-Base interactions energy: -9.008
where: short stacking energy: -7.389
Base-Backbone interact. energy: 0.149
local terms energy: -22.005565
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -6.460
flat angles C4'-P-C4' energy: -6.507
flat angles P-C4'-P energy: -1.347
tors. eta vs tors. theta energy: 8.906
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 101
Temperature: 2.266667
Total energy: -28.350990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -28.350990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -28.350990 (E_RNA)
where:
Base-Base interactions energy: -8.059
where: short stacking energy: -7.858
Base-Backbone interact. energy: 2.162
local terms energy: -22.454038
where:
bonds (distance) C4'-P energy: -5.723
bonds (distance) P-C4' energy: -8.589
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -6.984
tors. eta vs tors. theta energy: 5.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 101
Temperature: 2.277778
Total energy: -31.673057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.673057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.673057 (E_RNA)
where:
Base-Base interactions energy: -6.062
where: short stacking energy: -6.062
Base-Backbone interact. energy: -0.304
local terms energy: -25.306774
where:
bonds (distance) C4'-P energy: -9.511
bonds (distance) P-C4' energy: -12.560
flat angles C4'-P-C4' energy: -10.580
flat angles P-C4'-P energy: 0.163
tors. eta vs tors. theta energy: 7.181
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 101
Temperature: 2.288889
Total energy: -32.542931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -32.542931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -32.542931 (E_RNA)
where:
Base-Base interactions energy: -8.265
where: short stacking energy: -8.237
Base-Backbone interact. energy: -0.319
local terms energy: -23.958727
where:
bonds (distance) C4'-P energy: -10.588
bonds (distance) P-C4' energy: -6.899
flat angles C4'-P-C4' energy: -6.986
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: 4.369
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 101
Temperature: 2.300000
Total energy: -31.216690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -31.216690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -31.216690 (E_RNA)
where:
Base-Base interactions energy: -8.204
where: short stacking energy: -6.006
Base-Backbone interact. energy: -0.446
local terms energy: -22.566850
where:
bonds (distance) C4'-P energy: -8.750
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -5.122
flat angles P-C4'-P energy: -1.219
tors. eta vs tors. theta energy: 8.884
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 7 ended at temp. level: 1, temp: 2.200000
for this replica:
moves confirmed at first: 415713
moves confirmed later: 508594
all moves confirmed: 924307
percent of confirmed moves: 9.243070
current total energy: 1.652989
recalc. total energy: 1.652989
replica 4 ended at temp. level: 2, temp: 2.211111
for this replica:
moves confirmed at first: 413971
moves confirmed later: 505372
all moves confirmed: 919343
percent of confirmed moves: 9.193430
current total energy: -14.528869
recalc. total energy: -14.528869
replica 10 ended at temp. level: 3, temp: 2.222222
for this replica:
moves confirmed at first: 414381
moves confirmed later: 506450
all moves confirmed: 920831
percent of confirmed moves: 9.208310
current total energy: 8.255491
recalc. total energy: 8.255491
replica 1 ended at temp. level: 4, temp: 2.233333
for this replica:
moves confirmed at first: 416931
moves confirmed later: 511228
all moves confirmed: 928159
percent of confirmed moves: 9.281590
current total energy: -15.035809
recalc. total energy: -15.035809
replica 9 ended at temp. level: 5, temp: 2.244444
for this replica:
moves confirmed at first: 415002
moves confirmed later: 508748
all moves confirmed: 923750
percent of confirmed moves: 9.237500
current total energy: 7.072928
recalc. total energy: 7.072928
replica 8 ended at temp. level: 6, temp: 2.255556
for this replica:
moves confirmed at first: 414243
moves confirmed later: 505534
all moves confirmed: 919777
percent of confirmed moves: 9.197770
current total energy: -0.726028
recalc. total energy: -0.726028
replica 5 ended at temp. level: 7, temp: 2.266667
for this replica:
moves confirmed at first: 414388
moves confirmed later: 505840
all moves confirmed: 920228
percent of confirmed moves: 9.202280
current total energy: -13.538625
recalc. total energy: -13.538625
replica 2 ended at temp. level: 8, temp: 2.277778
for this replica:
moves confirmed at first: 415668
moves confirmed later: 509971
all moves confirmed: 925639
percent of confirmed moves: 9.256390
current total energy: -0.636045
recalc. total energy: -0.636045
replica 6 ended at temp. level: 9, temp: 2.288889
for this replica:
moves confirmed at first: 413097
moves confirmed later: 502063
all moves confirmed: 915160
percent of confirmed moves: 9.151600
current total energy: -7.810053
recalc. total energy: -7.810053
replica 3 ended at temp. level: 10, temp: 2.300000
for this replica:
moves confirmed at first: 414720
moves confirmed later: 505996
all moves confirmed: 920716
percent of confirmed moves: 9.207160
current total energy: 4.101350
recalc. total energy: 4.101350
out arg RESULTS//1/A24-300e3c36_01
Time of doing 100000 iterations: 15.917 seconds