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/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-47b8dd38/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
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 10 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: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (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: 1.300000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (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: 1.350000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.530574 (E_RNA)
where:
Base-Base interactions energy: -64.664
where: short stacking energy: -33.546
Base-Backbone interact. energy: -0.002
local terms energy: -33.864602
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.391724 (E_RNA)
where:
Base-Base interactions energy: -71.701
where: short stacking energy: -29.662
Base-Backbone interact. energy: -1.501
local terms energy: -32.189380
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -4.920
flat angles C4'-P-C4' energy: -6.381
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.805834 (E_RNA)
where:
Base-Base interactions energy: -72.319
where: short stacking energy: -29.603
Base-Backbone interact. energy: -0.922
local terms energy: -32.564664
where:
bonds (distance) C4'-P energy: -5.295
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -6.566
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.352709 (E_RNA)
where:
Base-Base interactions energy: -71.425
where: short stacking energy: -27.057
Base-Backbone interact. energy: -0.717
local terms energy: -35.210543
where:
bonds (distance) C4'-P energy: -4.178
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.818915 (E_RNA)
where:
Base-Base interactions energy: -46.862
where: short stacking energy: -17.121
Base-Backbone interact. energy: -0.458
local terms energy: -30.498573
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.650072 (E_RNA)
where:
Base-Base interactions energy: -66.195
where: short stacking energy: -25.582
Base-Backbone interact. energy: -1.070
local terms energy: -32.384662
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -4.762
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.639401 (E_RNA)
where:
Base-Base interactions energy: -60.678
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.779
local terms energy: -32.182732
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.080
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -5.723
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.501307 (E_RNA)
where:
Base-Base interactions energy: -64.352
where: short stacking energy: -27.405
Base-Backbone interact. energy: -0.003
local terms energy: -31.146617
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.349478 (E_RNA)
where:
Base-Base interactions energy: -53.111
where: short stacking energy: -24.407
Base-Backbone interact. energy: -0.000
local terms energy: -32.238521
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.518795 (E_RNA)
where:
Base-Base interactions energy: -62.422
where: short stacking energy: -25.035
Base-Backbone interact. energy: 1.745
local terms energy: -23.841821
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -3.588
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -2.703
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: -0.000 (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: 0.900000
Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.571140 (E_RNA)
where:
Base-Base interactions energy: -72.172
where: short stacking energy: -29.230
Base-Backbone interact. energy: -1.786
local terms energy: -35.613405
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -4.175
flat angles P-C4'-P energy: -6.454
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: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.489027 (E_RNA)
where:
Base-Base interactions energy: -67.125
where: short stacking energy: -28.050
Base-Backbone interact. energy: -0.960
local terms energy: -39.403357
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.504383 (E_RNA)
where:
Base-Base interactions energy: -73.150
where: short stacking energy: -30.306
Base-Backbone interact. energy: -1.422
local terms energy: -37.932458
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -7.926
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.539456 (E_RNA)
where:
Base-Base interactions energy: -59.206
where: short stacking energy: -22.328
Base-Backbone interact. energy: -0.005
local terms energy: -34.327659
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.012
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -6.542
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.080997 (E_RNA)
where:
Base-Base interactions energy: -72.578
where: short stacking energy: -30.167
Base-Backbone interact. energy: -0.846
local terms energy: -35.656915
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -6.802
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: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.775335 (E_RNA)
where:
Base-Base interactions energy: -69.547
where: short stacking energy: -27.691
Base-Backbone interact. energy: -0.781
local terms energy: -30.447856
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -6.758
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.889051 (E_RNA)
where:
Base-Base interactions energy: -68.605
where: short stacking energy: -28.863
Base-Backbone interact. energy: -0.873
local terms energy: -32.411915
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -4.759
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -8.003
Dist. restrs. and SS energy: 0.000 (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: 1.250000
Total energy: -54.739894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -59.326704 (E_RNA)
where:
Base-Base interactions energy: -27.996
where: short stacking energy: -17.854
Base-Backbone interact. energy: -0.108
local terms energy: -31.222412
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -9.218
flat angles P-C4'-P energy: -4.306
tors. eta vs tors. theta energy: -4.069
Dist. restrs. and SS energy: 4.587 (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: 1.300000
Total energy: -87.209845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.219571 (E_RNA)
where:
Base-Base interactions energy: -56.508
where: short stacking energy: -24.446
Base-Backbone interact. energy: -0.210
local terms energy: -30.501733
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -5.622
flat angles C4'-P-C4' energy: -8.250
flat angles P-C4'-P energy: -3.173
tors. eta vs tors. theta energy: -5.665
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.407150 (E_RNA)
where:
Base-Base interactions energy: -52.757
where: short stacking energy: -21.072
Base-Backbone interact. energy: -0.345
local terms energy: -30.305013
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -4.403
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -4.845
tors. eta vs tors. theta energy: -4.907
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.078905 (E_RNA)
where:
Base-Base interactions energy: -72.152
where: short stacking energy: -30.999
Base-Backbone interact. energy: -1.040
local terms energy: -35.886194
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -8.196
flat angles P-C4'-P energy: -2.327
tors. eta vs tors. theta energy: -9.182
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.583118 (E_RNA)
where:
Base-Base interactions energy: -66.025
where: short stacking energy: -24.636
Base-Backbone interact. energy: -0.016
local terms energy: -38.541871
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -8.724
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.525677 (E_RNA)
where:
Base-Base interactions energy: -67.311
where: short stacking energy: -32.124
Base-Backbone interact. energy: -0.002
local terms energy: -32.212397
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -5.977
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: -7.031
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.756948 (E_RNA)
where:
Base-Base interactions energy: -67.536
where: short stacking energy: -25.343
Base-Backbone interact. energy: -1.933
local terms energy: -37.288074
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -7.817
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -7.028
Dist. restrs. and SS energy: -0.000 (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: 1.100000
Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.120866 (E_RNA)
where:
Base-Base interactions energy: -61.053
where: short stacking energy: -25.759
Base-Backbone interact. energy: -0.855
local terms energy: -34.213022
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.351240 (E_RNA)
where:
Base-Base interactions energy: -73.532
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.013
local terms energy: -29.805887
where:
bonds (distance) C4'-P energy: -4.971
bonds (distance) P-C4' energy: -6.127
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -2.672
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -104.345191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.386913 (E_RNA)
where:
Base-Base interactions energy: -66.630
where: short stacking energy: -28.682
Base-Backbone interact. energy: -0.917
local terms energy: -36.840432
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -5.817
flat angles P-C4'-P energy: -5.984
tors. eta vs tors. theta energy: -8.959
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -94.463057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.463057 (E_RNA)
where:
Base-Base interactions energy: -62.537
where: short stacking energy: -22.429
Base-Backbone interact. energy: -0.211
local terms energy: -31.714643
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.280
flat angles P-C4'-P energy: -2.702
tors. eta vs tors. theta energy: -4.103
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: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.918215 (E_RNA)
where:
Base-Base interactions energy: -59.330
where: short stacking energy: -21.337
Base-Backbone interact. energy: -0.442
local terms energy: -32.145632
where:
bonds (distance) C4'-P energy: -4.785
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -6.986
flat angles P-C4'-P energy: -6.749
tors. eta vs tors. theta energy: -6.131
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -92.097715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.109394 (E_RNA)
where:
Base-Base interactions energy: -60.544
where: short stacking energy: -21.586
Base-Backbone interact. energy: -0.308
local terms energy: -31.257901
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -6.199
flat angles C4'-P-C4' energy: -6.804
flat angles P-C4'-P energy: -4.986
tors. eta vs tors. theta energy: -6.090
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.996690 (E_RNA)
where:
Base-Base interactions energy: -69.558
where: short stacking energy: -23.167
Base-Backbone interact. energy: -0.705
local terms energy: -36.733947
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -8.070
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: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -103.457325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.457325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.504900 (E_RNA)
where:
Base-Base interactions energy: -68.838
where: short stacking energy: -26.079
Base-Backbone interact. energy: -1.026
local terms energy: -33.641623
where:
bonds (distance) C4'-P energy: -8.002
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -1.462
tors. eta vs tors. theta energy: -8.752
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -107.511637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.511637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.515547 (E_RNA)
where:
Base-Base interactions energy: -70.278
where: short stacking energy: -28.390
Base-Backbone interact. energy: -1.288
local terms energy: -35.949764
where:
bonds (distance) C4'-P energy: -7.374
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.642
flat angles P-C4'-P energy: -5.658
tors. eta vs tors. theta energy: -7.642
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.350564 (E_RNA)
where:
Base-Base interactions energy: -72.838
where: short stacking energy: -30.305
Base-Backbone interact. energy: -0.011
local terms energy: -29.501352
where:
bonds (distance) C4'-P energy: -3.411
bonds (distance) P-C4' energy: -5.896
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.712803 (E_RNA)
where:
Base-Base interactions energy: -66.162
where: short stacking energy: -31.812
Base-Backbone interact. energy: -0.038
local terms energy: -34.512516
where:
bonds (distance) C4'-P energy: -6.387
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -8.652
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -6.423
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -96.626139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.626139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.626139 (E_RNA)
where:
Base-Base interactions energy: -64.698
where: short stacking energy: -23.002
Base-Backbone interact. energy: -1.009
local terms energy: -30.919121
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -7.839
flat angles C4'-P-C4' energy: -8.150
flat angles P-C4'-P energy: -4.414
tors. eta vs tors. theta energy: -3.169
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: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -94.684934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.684934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.709147 (E_RNA)
where:
Base-Base interactions energy: -59.235
where: short stacking energy: -19.814
Base-Backbone interact. energy: -0.134
local terms energy: -35.339378
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.642
flat angles P-C4'-P energy: -6.095
tors. eta vs tors. theta energy: -6.450
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -89.968052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.968052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.075402 (E_RNA)
where:
Base-Base interactions energy: -61.761
where: short stacking energy: -22.250
Base-Backbone interact. energy: 0.306
local terms energy: -28.619834
where:
bonds (distance) C4'-P energy: -4.740
bonds (distance) P-C4' energy: -6.029
flat angles C4'-P-C4' energy: -7.991
flat angles P-C4'-P energy: -4.918
tors. eta vs tors. theta energy: -4.941
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -93.100410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.100410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.100410 (E_RNA)
where:
Base-Base interactions energy: -58.315
where: short stacking energy: -18.954
Base-Backbone interact. energy: -0.230
local terms energy: -34.555895
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -5.745
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -4.749
Dist. restrs. and SS energy: 0.000 (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: 1.350000
Total energy: -86.435351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.532154 (E_RNA)
where:
Base-Base interactions energy: -56.280
where: short stacking energy: -20.137
Base-Backbone interact. energy: -0.001
local terms energy: -30.251299
where:
bonds (distance) C4'-P energy: -6.426
bonds (distance) P-C4' energy: -7.792
flat angles C4'-P-C4' energy: -5.933
flat angles P-C4'-P energy: -5.049
tors. eta vs tors. theta energy: -5.051
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -109.447262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.447262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.447262 (E_RNA)
where:
Base-Base interactions energy: -74.263
where: short stacking energy: -30.955
Base-Backbone interact. energy: -0.668
local terms energy: -34.515938
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -6.811
flat angles C4'-P-C4' energy: -5.848
flat angles P-C4'-P energy: -6.468
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: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.815286 (E_RNA)
where:
Base-Base interactions energy: -71.153
where: short stacking energy: -31.785
Base-Backbone interact. energy: -0.002
local terms energy: -35.661080
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.941
flat angles P-C4'-P energy: -3.344
tors. eta vs tors. theta energy: -8.905
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -112.557679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.557679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.557679 (E_RNA)
where:
Base-Base interactions energy: -77.012
where: short stacking energy: -32.602
Base-Backbone interact. energy: -0.460
local terms energy: -35.086029
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -6.846
flat angles C4'-P-C4' energy: -7.431
flat angles P-C4'-P energy: -6.333
tors. eta vs tors. theta energy: -7.057
Dist. restrs. and SS energy: 0.000 (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: 6
Temperature: 1.050000
Total energy: -105.404639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.446217 (E_RNA)
where:
Base-Base interactions energy: -67.678
where: short stacking energy: -29.798
Base-Backbone interact. energy: -0.001
local terms energy: -37.766935
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -8.801
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -7.848
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -99.452174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.452174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.480506 (E_RNA)
where:
Base-Base interactions energy: -64.145
where: short stacking energy: -23.752
Base-Backbone interact. energy: -0.524
local terms energy: -34.812053
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.524
flat angles P-C4'-P energy: -5.302
tors. eta vs tors. theta energy: -4.424
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.089113 (E_RNA)
where:
Base-Base interactions energy: -68.836
where: short stacking energy: -28.498
Base-Backbone interact. energy: -1.910
local terms energy: -31.343059
where:
bonds (distance) C4'-P energy: -4.198
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.190
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -6.291
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -92.364322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.364322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.493961 (E_RNA)
where:
Base-Base interactions energy: -59.974
where: short stacking energy: -23.564
Base-Backbone interact. energy: -0.634
local terms energy: -31.885901
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -6.818
flat angles C4'-P-C4' energy: -3.696
flat angles P-C4'-P energy: -6.829
tors. eta vs tors. theta energy: -6.128
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -93.594141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.594141 (E_RNA)
where:
Base-Base interactions energy: -62.162
where: short stacking energy: -24.005
Base-Backbone interact. energy: -0.070
local terms energy: -31.362718
where:
bonds (distance) C4'-P energy: -6.325
bonds (distance) P-C4' energy: -7.206
flat angles C4'-P-C4' energy: -7.095
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -5.047
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: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -88.396269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.421777 (E_RNA)
where:
Base-Base interactions energy: -62.540
where: short stacking energy: -25.593
Base-Backbone interact. energy: -0.022
local terms energy: -25.860153
where:
bonds (distance) C4'-P energy: -5.278
bonds (distance) P-C4' energy: -6.069
flat angles C4'-P-C4' energy: -5.845
flat angles P-C4'-P energy: -3.744
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -93.679570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.679570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.679570 (E_RNA)
where:
Base-Base interactions energy: -60.461
where: short stacking energy: -22.445
Base-Backbone interact. energy: -0.101
local terms energy: -33.118311
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -6.408
flat angles P-C4'-P energy: -2.711
tors. eta vs tors. theta energy: -8.932
Dist. restrs. and SS energy: 0.000 (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: 0.900000
Total energy: -108.194361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.194361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.195826 (E_RNA)
where:
Base-Base interactions energy: -70.129
where: short stacking energy: -25.883
Base-Backbone interact. energy: -2.053
local terms energy: -36.013848
where:
bonds (distance) C4'-P energy: -4.454
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -8.400
flat angles P-C4'-P energy: -6.457
tors. eta vs tors. theta energy: -7.826
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -108.914809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.914809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.974316 (E_RNA)
where:
Base-Base interactions energy: -72.632
where: short stacking energy: -33.143
Base-Backbone interact. energy: -0.851
local terms energy: -35.490966
where:
bonds (distance) C4'-P energy: -6.519
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.351
flat angles P-C4'-P energy: -4.817
tors. eta vs tors. theta energy: -8.396
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.863911 (E_RNA)
where:
Base-Base interactions energy: -72.850
where: short stacking energy: -29.948
Base-Backbone interact. energy: -1.383
local terms energy: -35.630843
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -7.829
flat angles P-C4'-P energy: -4.179
tors. eta vs tors. theta energy: -7.993
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -104.070661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.116528 (E_RNA)
where:
Base-Base interactions energy: -68.219
where: short stacking energy: -28.397
Base-Backbone interact. energy: -0.105
local terms energy: -35.791758
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -8.330
flat angles P-C4'-P energy: -3.785
tors. eta vs tors. theta energy: -8.666
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -103.458972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.463287 (E_RNA)
where:
Base-Base interactions energy: -66.763
where: short stacking energy: -28.665
Base-Backbone interact. energy: -0.406
local terms energy: -36.293758
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.882
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -4.601
tors. eta vs tors. theta energy: -7.041
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -100.367164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.367164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.417505 (E_RNA)
where:
Base-Base interactions energy: -69.329
where: short stacking energy: -26.420
Base-Backbone interact. energy: -1.575
local terms energy: -29.512697
where:
bonds (distance) C4'-P energy: -7.787
bonds (distance) P-C4' energy: -6.266
flat angles C4'-P-C4' energy: -4.280
flat angles P-C4'-P energy: -5.501
tors. eta vs tors. theta energy: -5.679
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -97.330147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.365849 (E_RNA)
where:
Base-Base interactions energy: -62.319
where: short stacking energy: -23.045
Base-Backbone interact. energy: -1.843
local terms energy: -33.204277
where:
bonds (distance) C4'-P energy: -6.317
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.958
flat angles P-C4'-P energy: -3.880
tors. eta vs tors. theta energy: -6.728
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -87.979101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.979101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.480348 (E_RNA)
where:
Base-Base interactions energy: -59.324
where: short stacking energy: -22.506
Base-Backbone interact. energy: -0.253
local terms energy: -28.902986
where:
bonds (distance) C4'-P energy: -7.488
bonds (distance) P-C4' energy: -6.872
flat angles C4'-P-C4' energy: -6.709
flat angles P-C4'-P energy: -0.824
tors. eta vs tors. theta energy: -7.010
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -90.959498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.962559 (E_RNA)
where:
Base-Base interactions energy: -59.000
where: short stacking energy: -22.949
Base-Backbone interact. energy: -0.009
local terms energy: -31.953395
where:
bonds (distance) C4'-P energy: -5.423
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -7.324
flat angles P-C4'-P energy: -6.246
tors. eta vs tors. theta energy: -3.898
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -93.545590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.545590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.650710 (E_RNA)
where:
Base-Base interactions energy: -63.030
where: short stacking energy: -24.192
Base-Backbone interact. energy: -1.034
local terms energy: -29.586546
where:
bonds (distance) C4'-P energy: -6.635
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -5.194
flat angles P-C4'-P energy: -2.179
tors. eta vs tors. theta energy: -6.458
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -111.470628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.470628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.478652 (E_RNA)
where:
Base-Base interactions energy: -72.236
where: short stacking energy: -29.469
Base-Backbone interact. energy: -0.555
local terms energy: -38.688011
where:
bonds (distance) C4'-P energy: -7.700
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.109
flat angles P-C4'-P energy: -7.620
tors. eta vs tors. theta energy: -8.044
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -110.602722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.602722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.667322 (E_RNA)
where:
Base-Base interactions energy: -75.152
where: short stacking energy: -31.658
Base-Backbone interact. energy: -0.000
local terms energy: -35.514737
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -7.395
flat angles P-C4'-P energy: -3.323
tors. eta vs tors. theta energy: -9.049
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -103.417990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.417990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.417990 (E_RNA)
where:
Base-Base interactions energy: -63.493
where: short stacking energy: -25.986
Base-Backbone interact. energy: -1.730
local terms energy: -38.195139
where:
bonds (distance) C4'-P energy: -8.148
bonds (distance) P-C4' energy: -6.759
flat angles C4'-P-C4' energy: -8.404
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -8.506
Dist. restrs. and SS energy: 0.000 (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: 1.050000
Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.486587 (E_RNA)
where:
Base-Base interactions energy: -66.386
where: short stacking energy: -27.870
Base-Backbone interact. energy: -0.686
local terms energy: -36.414522
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -5.481
tors. eta vs tors. theta energy: -7.828
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -105.003924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.003924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.030062 (E_RNA)
where:
Base-Base interactions energy: -69.576
where: short stacking energy: -27.120
Base-Backbone interact. energy: -0.002
local terms energy: -35.451870
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -5.557
flat angles P-C4'-P energy: -4.250
tors. eta vs tors. theta energy: -8.348
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -101.161005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.161005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.176201 (E_RNA)
where:
Base-Base interactions energy: -67.606
where: short stacking energy: -29.719
Base-Backbone interact. energy: -0.216
local terms energy: -33.354630
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.250
flat angles P-C4'-P energy: -2.966
tors. eta vs tors. theta energy: -7.566
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -101.859649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.859649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.885765 (E_RNA)
where:
Base-Base interactions energy: -68.220
where: short stacking energy: -26.519
Base-Backbone interact. energy: -0.675
local terms energy: -32.990382
where:
bonds (distance) C4'-P energy: -5.405
bonds (distance) P-C4' energy: -7.069
flat angles C4'-P-C4' energy: -7.438
flat angles P-C4'-P energy: -4.673
tors. eta vs tors. theta energy: -8.405
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -103.151181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.381603 (E_RNA)
where:
Base-Base interactions energy: -65.882
where: short stacking energy: -29.823
Base-Backbone interact. energy: -0.908
local terms energy: -36.592338
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -8.191
flat angles P-C4'-P energy: -4.872
tors. eta vs tors. theta energy: -8.504
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -94.489662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.489662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.516479 (E_RNA)
where:
Base-Base interactions energy: -63.562
where: short stacking energy: -25.349
Base-Backbone interact. energy: -0.043
local terms energy: -30.911564
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -4.519
flat angles P-C4'-P energy: -4.179
tors. eta vs tors. theta energy: -4.720
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -93.785225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.814995 (E_RNA)
where:
Base-Base interactions energy: -60.258
where: short stacking energy: -24.698
Base-Backbone interact. energy: -0.723
local terms energy: -32.833935
where:
bonds (distance) C4'-P energy: -6.875
bonds (distance) P-C4' energy: -6.495
flat angles C4'-P-C4' energy: -6.158
flat angles P-C4'-P energy: -6.912
tors. eta vs tors. theta energy: -6.394
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -109.195141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.195141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.203543 (E_RNA)
where:
Base-Base interactions energy: -72.535
where: short stacking energy: -29.553
Base-Backbone interact. energy: -0.903
local terms energy: -35.765052
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -5.986
flat angles P-C4'-P energy: -5.602
tors. eta vs tors. theta energy: -7.266
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -104.193355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.193355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.344012 (E_RNA)
where:
Base-Base interactions energy: -69.518
where: short stacking energy: -26.768
Base-Backbone interact. energy: -0.006
local terms energy: -34.819166
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -7.379
flat angles C4'-P-C4' energy: -6.938
flat angles P-C4'-P energy: -6.210
tors. eta vs tors. theta energy: -6.268
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -103.983443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.983443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.010766 (E_RNA)
where:
Base-Base interactions energy: -71.876
where: short stacking energy: -21.281
Base-Backbone interact. energy: 0.008
local terms energy: -32.142320
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -6.166
flat angles C4'-P-C4' energy: -6.763
flat angles P-C4'-P energy: -3.938
tors. eta vs tors. theta energy: -7.166
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -103.175325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.211319 (E_RNA)
where:
Base-Base interactions energy: -64.254
where: short stacking energy: -22.957
Base-Backbone interact. energy: -0.277
local terms energy: -38.679593
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.949
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -8.207
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -101.590271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.590271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.590271 (E_RNA)
where:
Base-Base interactions energy: -64.661
where: short stacking energy: -27.121
Base-Backbone interact. energy: -0.001
local terms energy: -36.928582
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.432
flat angles P-C4'-P energy: -4.894
tors. eta vs tors. theta energy: -6.630
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: 6, replica: 4
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -98.640531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.640531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.748773 (E_RNA)
where:
Base-Base interactions energy: -61.770
where: short stacking energy: -23.177
Base-Backbone interact. energy: -0.197
local terms energy: -36.782203
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.656
flat angles P-C4'-P energy: -3.723
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -94.928428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.928428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.935562 (E_RNA)
where:
Base-Base interactions energy: -67.773
where: short stacking energy: -26.377
Base-Backbone interact. energy: -0.759
local terms energy: -26.403531
where:
bonds (distance) C4'-P energy: -2.803
bonds (distance) P-C4' energy: -6.938
flat angles C4'-P-C4' energy: -7.772
flat angles P-C4'-P energy: -1.437
tors. eta vs tors. theta energy: -7.453
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -95.024852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.024852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.423347 (E_RNA)
where:
Base-Base interactions energy: -59.609
where: short stacking energy: -22.616
Base-Backbone interact. energy: -0.969
local terms energy: -34.845443
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.439
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -5.119
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -89.762818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.786666 (E_RNA)
where:
Base-Base interactions energy: -57.322
where: short stacking energy: -20.930
Base-Backbone interact. energy: -0.139
local terms energy: -32.326034
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.099
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -3.966
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -94.094424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.094424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.329686 (E_RNA)
where:
Base-Base interactions energy: -64.405
where: short stacking energy: -28.024
Base-Backbone interact. energy: -1.108
local terms energy: -28.817161
where:
bonds (distance) C4'-P energy: -6.078
bonds (distance) P-C4' energy: -6.343
flat angles C4'-P-C4' energy: -3.365
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -6.497
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -110.453254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.453254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.500640 (E_RNA)
where:
Base-Base interactions energy: -73.476
where: short stacking energy: -32.117
Base-Backbone interact. energy: -0.261
local terms energy: -36.763800
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -8.516
flat angles C4'-P-C4' energy: -6.227
flat angles P-C4'-P energy: -5.765
tors. eta vs tors. theta energy: -7.682
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -109.106862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.106862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.106862 (E_RNA)
where:
Base-Base interactions energy: -69.065
where: short stacking energy: -26.320
Base-Backbone interact. energy: -2.520
local terms energy: -37.522100
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -8.648
flat angles P-C4'-P energy: -7.483
tors. eta vs tors. theta energy: -6.247
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: 3, replica: 3
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -109.344492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.344492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.344492 (E_RNA)
where:
Base-Base interactions energy: -70.254
where: short stacking energy: -27.338
Base-Backbone interact. energy: -0.003
local terms energy: -39.088210
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.888
flat angles C4'-P-C4' energy: -8.969
flat angles P-C4'-P energy: -5.202
tors. eta vs tors. theta energy: -7.846
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: 4, replica: 1
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -104.416582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.416582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.426448 (E_RNA)
where:
Base-Base interactions energy: -68.389
where: short stacking energy: -29.472
Base-Backbone interact. energy: -0.645
local terms energy: -35.392081
where:
bonds (distance) C4'-P energy: -5.091
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -8.136
flat angles P-C4'-P energy: -5.635
tors. eta vs tors. theta energy: -7.435
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -102.004473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.004473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.036556 (E_RNA)
where:
Base-Base interactions energy: -69.318
where: short stacking energy: -30.683
Base-Backbone interact. energy: -0.015
local terms energy: -32.703488
where:
bonds (distance) C4'-P energy: -5.857
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -7.473
flat angles P-C4'-P energy: -2.950
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -97.957682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.957682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.999137 (E_RNA)
where:
Base-Base interactions energy: -62.211
where: short stacking energy: -22.745
Base-Backbone interact. energy: -0.066
local terms energy: -35.722712
where:
bonds (distance) C4'-P energy: -8.073
bonds (distance) P-C4' energy: -7.963
flat angles C4'-P-C4' energy: -8.314
flat angles P-C4'-P energy: -5.489
tors. eta vs tors. theta energy: -5.884
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -98.029414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.081002 (E_RNA)
where:
Base-Base interactions energy: -67.462
where: short stacking energy: -26.841
Base-Backbone interact. energy: -1.036
local terms energy: -29.583304
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -3.545
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -5.549
tors. eta vs tors. theta energy: -8.191
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -97.961922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.961922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.961922 (E_RNA)
where:
Base-Base interactions energy: -66.536
where: short stacking energy: -26.380
Base-Backbone interact. energy: -0.699
local terms energy: -30.726788
where:
bonds (distance) C4'-P energy: -7.223
bonds (distance) P-C4' energy: -7.069
flat angles C4'-P-C4' energy: -6.423
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -4.618
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: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -92.564330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.564330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.582909 (E_RNA)
where:
Base-Base interactions energy: -64.265
where: short stacking energy: -26.755
Base-Backbone interact. energy: -0.347
local terms energy: -27.971383
where:
bonds (distance) C4'-P energy: -5.121
bonds (distance) P-C4' energy: -4.642
flat angles C4'-P-C4' energy: -7.124
flat angles P-C4'-P energy: -5.548
tors. eta vs tors. theta energy: -5.535
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -89.164807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.164807 (E_RNA)
where:
Base-Base interactions energy: -62.142
where: short stacking energy: -20.980
Base-Backbone interact. energy: -0.820
local terms energy: -26.202015
where:
bonds (distance) C4'-P energy: -7.562
bonds (distance) P-C4' energy: -5.147
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -3.864
tors. eta vs tors. theta energy: -2.984
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: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -112.018697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.018697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.018697 (E_RNA)
where:
Base-Base interactions energy: -73.390
where: short stacking energy: -29.127
Base-Backbone interact. energy: -1.997
local terms energy: -36.631947
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -7.770
flat angles P-C4'-P energy: -5.708
tors. eta vs tors. theta energy: -7.673
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: 2, replica: 3
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -107.508777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.508777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.508777 (E_RNA)
where:
Base-Base interactions energy: -68.266
where: short stacking energy: -27.003
Base-Backbone interact. energy: -1.344
local terms energy: -37.899041
where:
bonds (distance) C4'-P energy: -7.634
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -8.430
flat angles P-C4'-P energy: -4.832
tors. eta vs tors. theta energy: -7.934
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: 6
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -104.415995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.415995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.479825 (E_RNA)
where:
Base-Base interactions energy: -70.141
where: short stacking energy: -28.897
Base-Backbone interact. energy: -0.811
local terms energy: -33.527747
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.896
flat angles P-C4'-P energy: -5.861
tors. eta vs tors. theta energy: -6.994
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -104.191889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.191889 (E_RNA)
where:
Base-Base interactions energy: -69.223
where: short stacking energy: -30.286
Base-Backbone interact. energy: -0.000
local terms energy: -34.968554
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.868
flat angles P-C4'-P energy: -3.957
tors. eta vs tors. theta energy: -6.790
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -102.595534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.629650 (E_RNA)
where:
Base-Base interactions energy: -71.846
where: short stacking energy: -26.291
Base-Backbone interact. energy: -0.001
local terms energy: -30.782780
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -7.044
flat angles C4'-P-C4' energy: -5.433
flat angles P-C4'-P energy: -4.248
tors. eta vs tors. theta energy: -6.462
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -99.280163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.280163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.398245 (E_RNA)
where:
Base-Base interactions energy: -63.483
where: short stacking energy: -23.514
Base-Backbone interact. energy: -0.108
local terms energy: -35.807589
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -8.468
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -8.319
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -98.073126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.073126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.103112 (E_RNA)
where:
Base-Base interactions energy: -64.887
where: short stacking energy: -23.557
Base-Backbone interact. energy: -0.189
local terms energy: -33.026845
where:
bonds (distance) C4'-P energy: -7.844
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -7.518
flat angles P-C4'-P energy: -4.757
tors. eta vs tors. theta energy: -4.866
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -92.109566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.109566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.109566 (E_RNA)
where:
Base-Base interactions energy: -60.642
where: short stacking energy: -21.842
Base-Backbone interact. energy: -0.063
local terms energy: -31.404742
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -5.905
flat angles P-C4'-P energy: -6.047
tors. eta vs tors. theta energy: -6.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -92.471860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.471860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.475206 (E_RNA)
where:
Base-Base interactions energy: -61.796
where: short stacking energy: -23.422
Base-Backbone interact. energy: -0.630
local terms energy: -30.048846
where:
bonds (distance) C4'-P energy: -4.331
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -5.679
flat angles P-C4'-P energy: -4.873
tors. eta vs tors. theta energy: -7.840
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -85.258863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.267448 (E_RNA)
where:
Base-Base interactions energy: -57.609
where: short stacking energy: -25.081
Base-Backbone interact. energy: -0.697
local terms energy: -26.962315
where:
bonds (distance) C4'-P energy: -6.450
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -2.776
flat angles P-C4'-P energy: -2.323
tors. eta vs tors. theta energy: -6.602
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -108.887102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.887102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.922392 (E_RNA)
where:
Base-Base interactions energy: -70.986
where: short stacking energy: -32.097
Base-Backbone interact. energy: -1.010
local terms energy: -36.926353
where:
bonds (distance) C4'-P energy: -7.717
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -8.335
flat angles P-C4'-P energy: -5.402
tors. eta vs tors. theta energy: -6.807
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -107.835258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.835258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.896077 (E_RNA)
where:
Base-Base interactions energy: -72.420
where: short stacking energy: -28.410
Base-Backbone interact. energy: -1.215
local terms energy: -34.261051
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -6.554
flat angles C4'-P-C4' energy: -7.194
flat angles P-C4'-P energy: -6.099
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -110.821440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.821440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.845747 (E_RNA)
where:
Base-Base interactions energy: -73.726
where: short stacking energy: -32.038
Base-Backbone interact. energy: -0.503
local terms energy: -36.616328
where:
bonds (distance) C4'-P energy: -7.043
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.475
flat angles P-C4'-P energy: -4.396
tors. eta vs tors. theta energy: -8.830
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -106.705991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.705991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.800290 (E_RNA)
where:
Base-Base interactions energy: -69.022
where: short stacking energy: -31.001
Base-Backbone interact. energy: -1.116
local terms energy: -36.662430
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -8.246
flat angles P-C4'-P energy: -3.721
tors. eta vs tors. theta energy: -7.397
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -104.565568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.565568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.610515 (E_RNA)
where:
Base-Base interactions energy: -66.055
where: short stacking energy: -28.956
Base-Backbone interact. energy: -0.073
local terms energy: -38.482753
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -8.190
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -8.432
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -103.040827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.040827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.067561 (E_RNA)
where:
Base-Base interactions energy: -65.784
where: short stacking energy: -27.931
Base-Backbone interact. energy: -0.011
local terms energy: -37.272524
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.256
flat angles C4'-P-C4' energy: -7.905
flat angles P-C4'-P energy: -4.630
tors. eta vs tors. theta energy: -7.676
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -96.777556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.777556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.858344 (E_RNA)
where:
Base-Base interactions energy: -63.175
where: short stacking energy: -23.631
Base-Backbone interact. energy: -0.377
local terms energy: -33.305481
where:
bonds (distance) C4'-P energy: -7.066
bonds (distance) P-C4' energy: -9.041
flat angles C4'-P-C4' energy: -5.312
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -7.044
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -97.464427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.464427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.489492 (E_RNA)
where:
Base-Base interactions energy: -65.622
where: short stacking energy: -26.285
Base-Backbone interact. energy: -1.477
local terms energy: -30.390660
where:
bonds (distance) C4'-P energy: -3.771
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -6.694
flat angles P-C4'-P energy: -6.864
tors. eta vs tors. theta energy: -5.496
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -95.872196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.872196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.110996 (E_RNA)
where:
Base-Base interactions energy: -65.435
where: short stacking energy: -26.393
Base-Backbone interact. energy: -0.007
local terms energy: -30.669803
where:
bonds (distance) C4'-P energy: -4.736
bonds (distance) P-C4' energy: -6.029
flat angles C4'-P-C4' energy: -6.618
flat angles P-C4'-P energy: -5.725
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -91.744647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.744647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.744647 (E_RNA)
where:
Base-Base interactions energy: -61.579
where: short stacking energy: -22.173
Base-Backbone interact. energy: -0.007
local terms energy: -30.158795
where:
bonds (distance) C4'-P energy: -5.957
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -3.733
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -7.416
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -103.389748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.389748 (E_RNA)
where:
Base-Base interactions energy: -68.892
where: short stacking energy: -23.633
Base-Backbone interact. energy: -0.421
local terms energy: -34.076684
where:
bonds (distance) C4'-P energy: -5.970
bonds (distance) P-C4' energy: -8.880
flat angles C4'-P-C4' energy: -7.189
flat angles P-C4'-P energy: -5.501
tors. eta vs tors. theta energy: -6.537
Dist. restrs. and SS energy: 0.000 (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: 13
Temperature: 0.950000
Total energy: -104.405269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.405269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.417399 (E_RNA)
where:
Base-Base interactions energy: -70.419
where: short stacking energy: -24.446
Base-Backbone interact. energy: -0.142
local terms energy: -33.855850
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.343
flat angles C4'-P-C4' energy: -7.483
flat angles P-C4'-P energy: -4.102
tors. eta vs tors. theta energy: -6.309
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -109.992556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.992556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.999693 (E_RNA)
where:
Base-Base interactions energy: -67.671
where: short stacking energy: -24.727
Base-Backbone interact. energy: -2.604
local terms energy: -39.725229
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.191
flat angles P-C4'-P energy: -6.755
tors. eta vs tors. theta energy: -6.922
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -104.862205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.863999 (E_RNA)
where:
Base-Base interactions energy: -71.506
where: short stacking energy: -30.099
Base-Backbone interact. energy: -1.192
local terms energy: -32.165816
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.503
flat angles C4'-P-C4' energy: -7.731
flat angles P-C4'-P energy: -2.732
tors. eta vs tors. theta energy: -6.939
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -100.668234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.668234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.672229 (E_RNA)
where:
Base-Base interactions energy: -65.606
where: short stacking energy: -26.923
Base-Backbone interact. energy: -1.026
local terms energy: -34.040209
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.634
flat angles P-C4'-P energy: -4.653
tors. eta vs tors. theta energy: -7.417
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -100.705157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.705157 (E_RNA)
where:
Base-Base interactions energy: -67.988
where: short stacking energy: -29.432
Base-Backbone interact. energy: -0.672
local terms energy: -32.045169
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -4.234
flat angles P-C4'-P energy: -3.652
tors. eta vs tors. theta energy: -7.935
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -104.146204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.181056 (E_RNA)
where:
Base-Base interactions energy: -69.712
where: short stacking energy: -26.693
Base-Backbone interact. energy: -0.021
local terms energy: -34.448223
where:
bonds (distance) C4'-P energy: -7.224
bonds (distance) P-C4' energy: -7.297
flat angles C4'-P-C4' energy: -7.221
flat angles P-C4'-P energy: -4.225
tors. eta vs tors. theta energy: -8.482
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -95.857489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.857489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.899658 (E_RNA)
where:
Base-Base interactions energy: -67.790
where: short stacking energy: -29.121
Base-Backbone interact. energy: -0.413
local terms energy: -27.696650
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -5.723
flat angles C4'-P-C4' energy: -0.344
flat angles P-C4'-P energy: -4.424
tors. eta vs tors. theta energy: -8.980
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -92.685136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.685136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.732070 (E_RNA)
where:
Base-Base interactions energy: -58.169
where: short stacking energy: -20.822
Base-Backbone interact. energy: -1.073
local terms energy: -33.490150
where:
bonds (distance) C4'-P energy: -7.435
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -7.620
flat angles P-C4'-P energy: -5.362
tors. eta vs tors. theta energy: -5.265
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -94.452904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.452904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.652205 (E_RNA)
where:
Base-Base interactions energy: -66.851
where: short stacking energy: -29.103
Base-Backbone interact. energy: -0.214
local terms energy: -27.588080
where:
bonds (distance) C4'-P energy: -2.906
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -7.472
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: -4.335
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -107.330839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.330839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.330839 (E_RNA)
where:
Base-Base interactions energy: -68.903
where: short stacking energy: -26.532
Base-Backbone interact. energy: -0.739
local terms energy: -37.688786
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -6.397
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -7.556
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: 3
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -104.014025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.014025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.027669 (E_RNA)
where:
Base-Base interactions energy: -70.698
where: short stacking energy: -31.166
Base-Backbone interact. energy: -0.002
local terms energy: -33.327835
where:
bonds (distance) C4'-P energy: -4.909
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -8.726
flat angles P-C4'-P energy: -3.050
tors. eta vs tors. theta energy: -7.844
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -105.238224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.238224 (E_RNA)
where:
Base-Base interactions energy: -67.823
where: short stacking energy: -28.061
Base-Backbone interact. energy: -0.274
local terms energy: -37.141281
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.804
flat angles P-C4'-P energy: -6.062
tors. eta vs tors. theta energy: -6.644
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -101.780199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.780199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.780199 (E_RNA)
where:
Base-Base interactions energy: -67.318
where: short stacking energy: -25.947
Base-Backbone interact. energy: -1.171
local terms energy: -33.291120
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -9.039
flat angles C4'-P-C4' energy: -5.913
flat angles P-C4'-P energy: -4.145
tors. eta vs tors. theta energy: -6.793
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: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -102.692878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.692878 (E_RNA)
where:
Base-Base interactions energy: -69.476
where: short stacking energy: -27.697
Base-Backbone interact. energy: -0.341
local terms energy: -32.875420
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.088
flat angles C4'-P-C4' energy: -7.891
flat angles P-C4'-P energy: -2.108
tors. eta vs tors. theta energy: -8.527
Dist. restrs. and SS energy: 0.000 (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: 14
Temperature: 1.150000
Total energy: -103.875127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.875127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.882754 (E_RNA)
where:
Base-Base interactions energy: -66.323
where: short stacking energy: -24.346
Base-Backbone interact. energy: -0.521
local terms energy: -37.038819
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -8.007
flat angles P-C4'-P energy: -5.135
tors. eta vs tors. theta energy: -8.337
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -99.074262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.074262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.074262 (E_RNA)
where:
Base-Base interactions energy: -65.102
where: short stacking energy: -27.128
Base-Backbone interact. energy: -0.042
local terms energy: -33.930558
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.022
flat angles P-C4'-P energy: -5.896
tors. eta vs tors. theta energy: -6.746
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: 8, replica: 9
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -97.569945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.569945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.599152 (E_RNA)
where:
Base-Base interactions energy: -62.539
where: short stacking energy: -24.128
Base-Backbone interact. energy: -0.612
local terms energy: -34.447904
where:
bonds (distance) C4'-P energy: -6.594
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.032
flat angles P-C4'-P energy: -3.848
tors. eta vs tors. theta energy: -6.650
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -103.037603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.037603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.078932 (E_RNA)
where:
Base-Base interactions energy: -71.516
where: short stacking energy: -25.633
Base-Backbone interact. energy: -0.755
local terms energy: -30.808202
where:
bonds (distance) C4'-P energy: -7.617
bonds (distance) P-C4' energy: -6.030
flat angles C4'-P-C4' energy: -5.394
flat angles P-C4'-P energy: -4.914
tors. eta vs tors. theta energy: -6.853
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -97.126576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.126576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.131648 (E_RNA)
where:
Base-Base interactions energy: -62.860
where: short stacking energy: -25.525
Base-Backbone interact. energy: -0.064
local terms energy: -34.206959
where:
bonds (distance) C4'-P energy: -7.021
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -7.548
flat angles P-C4'-P energy: -4.029
tors. eta vs tors. theta energy: -7.324
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -103.120262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.120262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.136883 (E_RNA)
where:
Base-Base interactions energy: -68.689
where: short stacking energy: -31.492
Base-Backbone interact. energy: 0.406
local terms energy: -34.854620
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.417
flat angles P-C4'-P energy: -6.340
tors. eta vs tors. theta energy: -6.079
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -103.357495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.357495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.369997 (E_RNA)
where:
Base-Base interactions energy: -67.573
where: short stacking energy: -28.943
Base-Backbone interact. energy: -0.352
local terms energy: -35.444876
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -6.789
flat angles P-C4'-P energy: -4.528
tors. eta vs tors. theta energy: -7.728
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -108.778989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.812369 (E_RNA)
where:
Base-Base interactions energy: -71.414
where: short stacking energy: -27.858
Base-Backbone interact. energy: -0.313
local terms energy: -37.085269
where:
bonds (distance) C4'-P energy: -6.798
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -9.378
flat angles P-C4'-P energy: -2.826
tors. eta vs tors. theta energy: -9.002
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -106.292353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.292353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.292353 (E_RNA)
where:
Base-Base interactions energy: -72.630
where: short stacking energy: -30.553
Base-Backbone interact. energy: -0.043
local terms energy: -33.619145
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -8.726
flat angles P-C4'-P energy: -0.009
tors. eta vs tors. theta energy: -9.172
Dist. restrs. and SS energy: 0.000 (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: 15
Temperature: 1.100000
Total energy: -99.475501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.475501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.488123 (E_RNA)
where:
Base-Base interactions energy: -65.608
where: short stacking energy: -25.587
Base-Backbone interact. energy: -0.061
local terms energy: -33.819037
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -7.535
flat angles P-C4'-P energy: -3.132
tors. eta vs tors. theta energy: -5.163
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -101.466363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.466363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.600106 (E_RNA)
where:
Base-Base interactions energy: -66.106
where: short stacking energy: -29.205
Base-Backbone interact. energy: -0.435
local terms energy: -35.059193
where:
bonds (distance) C4'-P energy: -6.139
bonds (distance) P-C4' energy: -7.889
flat angles C4'-P-C4' energy: -8.618
flat angles P-C4'-P energy: -4.097
tors. eta vs tors. theta energy: -8.316
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -97.634605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.634605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.649445 (E_RNA)
where:
Base-Base interactions energy: -71.206
where: short stacking energy: -29.757
Base-Backbone interact. energy: -0.269
local terms energy: -26.173902
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -4.235
flat angles C4'-P-C4' energy: -5.938
flat angles P-C4'-P energy: -1.936
tors. eta vs tors. theta energy: -5.571
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -89.260189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.260189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.308025 (E_RNA)
where:
Base-Base interactions energy: -60.453
where: short stacking energy: -22.583
Base-Backbone interact. energy: -0.099
local terms energy: -28.756058
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -4.188
flat angles C4'-P-C4' energy: -6.610
flat angles P-C4'-P energy: -5.167
tors. eta vs tors. theta energy: -4.527
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -96.213226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.213226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.213226 (E_RNA)
where:
Base-Base interactions energy: -65.911
where: short stacking energy: -23.232
Base-Backbone interact. energy: -0.865
local terms energy: -29.436996
where:
bonds (distance) C4'-P energy: -4.246
bonds (distance) P-C4' energy: -6.284
flat angles C4'-P-C4' energy: -6.337
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -5.664
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: 10, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -85.742738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.742738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.848400 (E_RNA)
where:
Base-Base interactions energy: -55.998
where: short stacking energy: -21.574
Base-Backbone interact. energy: -0.086
local terms energy: -29.764251
where:
bonds (distance) C4'-P energy: -4.819
bonds (distance) P-C4' energy: -8.072
flat angles C4'-P-C4' energy: -7.230
flat angles P-C4'-P energy: -5.643
tors. eta vs tors. theta energy: -4.000
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -109.816339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.816339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.816339 (E_RNA)
where:
Base-Base interactions energy: -73.225
where: short stacking energy: -31.294
Base-Backbone interact. energy: -1.198
local terms energy: -35.392582
where:
bonds (distance) C4'-P energy: -7.124
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -7.441
flat angles P-C4'-P energy: -3.904
tors. eta vs tors. theta energy: -8.269
Dist. restrs. and SS energy: -0.000 (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: 16
Temperature: 0.950000
Total energy: -108.571986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.571986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.571986 (E_RNA)
where:
Base-Base interactions energy: -69.009
where: short stacking energy: -29.455
Base-Backbone interact. energy: -0.698
local terms energy: -38.865353
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.837
flat angles P-C4'-P energy: -4.779
tors. eta vs tors. theta energy: -8.146
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: 3, replica: 8
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -106.511828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.511828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.579685 (E_RNA)
where:
Base-Base interactions energy: -71.052
where: short stacking energy: -27.985
Base-Backbone interact. energy: -0.949
local terms energy: -34.579423
where:
bonds (distance) C4'-P energy: -7.187
bonds (distance) P-C4' energy: -7.073
flat angles C4'-P-C4' energy: -7.420
flat angles P-C4'-P energy: -4.552
tors. eta vs tors. theta energy: -8.348
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -104.929109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.929109 (E_RNA)
where:
Base-Base interactions energy: -69.510
where: short stacking energy: -28.300
Base-Backbone interact. energy: -0.238
local terms energy: -35.181430
where:
bonds (distance) C4'-P energy: -6.098
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -6.128
flat angles P-C4'-P energy: -6.480
tors. eta vs tors. theta energy: -7.904
Dist. restrs. and SS energy: 0.000 (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: 16
Temperature: 1.100000
Total energy: -104.295917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.295917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.295917 (E_RNA)
where:
Base-Base interactions energy: -69.788
where: short stacking energy: -24.680
Base-Backbone interact. energy: -0.782
local terms energy: -33.725539
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -7.456
flat angles C4'-P-C4' energy: -9.201
flat angles P-C4'-P energy: -2.889
tors. eta vs tors. theta energy: -6.202
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: 6, replica: 5
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -95.816853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.816853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.866425 (E_RNA)
where:
Base-Base interactions energy: -63.092
where: short stacking energy: -23.655
Base-Backbone interact. energy: -0.879
local terms energy: -31.895516
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -5.594
flat angles P-C4'-P energy: -4.219
tors. eta vs tors. theta energy: -5.464
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -96.258134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.258134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.298825 (E_RNA)
where:
Base-Base interactions energy: -65.558
where: short stacking energy: -26.798
Base-Backbone interact. energy: 0.213
local terms energy: -30.953758
where:
bonds (distance) C4'-P energy: -6.834
bonds (distance) P-C4' energy: -6.168
flat angles C4'-P-C4' energy: -9.027
flat angles P-C4'-P energy: -2.788
tors. eta vs tors. theta energy: -6.137
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -98.152138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.152138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.168566 (E_RNA)
where:
Base-Base interactions energy: -65.373
where: short stacking energy: -21.896
Base-Backbone interact. energy: -0.065
local terms energy: -32.730729
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -5.030
flat angles C4'-P-C4' energy: -8.216
flat angles P-C4'-P energy: -5.008
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -94.770830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.770830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.828056 (E_RNA)
where:
Base-Base interactions energy: -61.614
where: short stacking energy: -25.002
Base-Backbone interact. energy: -0.008
local terms energy: -33.205850
where:
bonds (distance) C4'-P energy: -6.594
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -7.439
flat angles P-C4'-P energy: -4.975
tors. eta vs tors. theta energy: -6.059
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -85.749802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.065041 (E_RNA)
where:
Base-Base interactions energy: -58.834
where: short stacking energy: -23.467
Base-Backbone interact. energy: -0.159
local terms energy: -27.071616
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -1.908
flat angles P-C4'-P energy: -0.353
tors. eta vs tors. theta energy: -8.917
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -108.217300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.217300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.217300 (E_RNA)
where:
Base-Base interactions energy: -71.738
where: short stacking energy: -28.135
Base-Backbone interact. energy: -0.217
local terms energy: -36.262185
where:
bonds (distance) C4'-P energy: -7.559
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -7.760
flat angles P-C4'-P energy: -5.192
tors. eta vs tors. theta energy: -7.943
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: 2, replica: 8
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -95.506242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.506242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.654704 (E_RNA)
where:
Base-Base interactions energy: -64.400
where: short stacking energy: -27.956
Base-Backbone interact. energy: -0.030
local terms energy: -31.224402
where:
bonds (distance) C4'-P energy: -6.780
bonds (distance) P-C4' energy: -8.029
flat angles C4'-P-C4' energy: -8.955
flat angles P-C4'-P energy: -2.279
tors. eta vs tors. theta energy: -5.180
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -104.130621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.130621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.140522 (E_RNA)
where:
Base-Base interactions energy: -66.590
where: short stacking energy: -28.482
Base-Backbone interact. energy: -0.001
local terms energy: -37.550128
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.302
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -7.584
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -98.656762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.656762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.656762 (E_RNA)
where:
Base-Base interactions energy: -67.417
where: short stacking energy: -26.227
Base-Backbone interact. energy: -0.083
local terms energy: -31.156760
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -7.641
flat angles P-C4'-P energy: -4.307
tors. eta vs tors. theta energy: -4.396
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -104.909521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.909521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.909521 (E_RNA)
where:
Base-Base interactions energy: -70.535
where: short stacking energy: -32.865
Base-Backbone interact. energy: -0.012
local terms energy: -34.362030
where:
bonds (distance) C4'-P energy: -4.951
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.495
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -8.858
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: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -99.167408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.167408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.181036 (E_RNA)
where:
Base-Base interactions energy: -67.568
where: short stacking energy: -27.156
Base-Backbone interact. energy: 0.746
local terms energy: -32.358823
where:
bonds (distance) C4'-P energy: -6.773
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -4.009
flat angles P-C4'-P energy: -6.730
tors. eta vs tors. theta energy: -5.556
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -101.006010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.006010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.006010 (E_RNA)
where:
Base-Base interactions energy: -67.499
where: short stacking energy: -28.539
Base-Backbone interact. energy: -1.375
local terms energy: -32.132188
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -3.310
flat angles C4'-P-C4' energy: -6.383
flat angles P-C4'-P energy: -6.813
tors. eta vs tors. theta energy: -8.634
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: 8, replica: 9
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -93.182859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.182859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.222666 (E_RNA)
where:
Base-Base interactions energy: -60.387
where: short stacking energy: -22.201
Base-Backbone interact. energy: -0.135
local terms energy: -32.701324
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -5.505
flat angles P-C4'-P energy: -4.624
tors. eta vs tors. theta energy: -4.980
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -96.146834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.146834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.151576 (E_RNA)
where:
Base-Base interactions energy: -60.059
where: short stacking energy: -27.489
Base-Backbone interact. energy: -0.002
local terms energy: -36.090538
where:
bonds (distance) C4'-P energy: -6.785
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -8.507
flat angles P-C4'-P energy: -6.846
tors. eta vs tors. theta energy: -5.668
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -89.787402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.810341 (E_RNA)
where:
Base-Base interactions energy: -62.651
where: short stacking energy: -24.155
Base-Backbone interact. energy: -0.335
local terms energy: -26.824368
where:
bonds (distance) C4'-P energy: -5.758
bonds (distance) P-C4' energy: -2.618
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -4.541
tors. eta vs tors. theta energy: -7.492
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -108.211407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.211407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.234263 (E_RNA)
where:
Base-Base interactions energy: -71.653
where: short stacking energy: -31.358
Base-Backbone interact. energy: -0.809
local terms energy: -35.772159
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.033
flat angles C4'-P-C4' energy: -6.173
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -8.360
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -105.831019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.844043 (E_RNA)
where:
Base-Base interactions energy: -70.590
where: short stacking energy: -26.318
Base-Backbone interact. energy: -0.210
local terms energy: -35.043507
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.688
flat angles P-C4'-P energy: -2.445
tors. eta vs tors. theta energy: -6.987
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -111.680901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.708798 (E_RNA)
where:
Base-Base interactions energy: -76.296
where: short stacking energy: -32.052
Base-Backbone interact. energy: -1.215
local terms energy: -34.196828
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -7.626
flat angles P-C4'-P energy: -4.338
tors. eta vs tors. theta energy: -7.254
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -99.432118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.432118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.461520 (E_RNA)
where:
Base-Base interactions energy: -64.036
where: short stacking energy: -23.838
Base-Backbone interact. energy: -1.808
local terms energy: -33.618213
where:
bonds (distance) C4'-P energy: -6.719
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.780
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -5.645
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -95.433184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.433184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.459114 (E_RNA)
where:
Base-Base interactions energy: -62.831
where: short stacking energy: -31.756
Base-Backbone interact. energy: -0.001
local terms energy: -32.627213
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.925
flat angles C4'-P-C4' energy: -5.505
flat angles P-C4'-P energy: -6.582
tors. eta vs tors. theta energy: -6.360
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -102.769841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.769841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.769841 (E_RNA)
where:
Base-Base interactions energy: -68.652
where: short stacking energy: -29.148
Base-Backbone interact. energy: -0.717
local terms energy: -33.400389
where:
bonds (distance) C4'-P energy: -5.480
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -6.866
flat angles P-C4'-P energy: -4.168
tors. eta vs tors. theta energy: -7.824
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: 2
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -96.411995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.411995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.411995 (E_RNA)
where:
Base-Base interactions energy: -62.511
where: short stacking energy: -24.726
Base-Backbone interact. energy: -0.946
local terms energy: -32.955210
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -5.281
flat angles C4'-P-C4' energy: -7.258
flat angles P-C4'-P energy: -6.584
tors. eta vs tors. theta energy: -6.850
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -97.391442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.391442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.449147 (E_RNA)
where:
Base-Base interactions energy: -64.262
where: short stacking energy: -25.124
Base-Backbone interact. energy: -0.004
local terms energy: -33.183208
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -7.048
flat angles C4'-P-C4' energy: -6.623
flat angles P-C4'-P energy: -3.953
tors. eta vs tors. theta energy: -7.404
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -90.601866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.601866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.633896 (E_RNA)
where:
Base-Base interactions energy: -60.601
where: short stacking energy: -25.101
Base-Backbone interact. energy: -0.002
local terms energy: -30.030998
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -3.946
flat angles C4'-P-C4' energy: -6.750
flat angles P-C4'-P energy: -3.848
tors. eta vs tors. theta energy: -8.114
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -95.208403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.232119 (E_RNA)
where:
Base-Base interactions energy: -64.823
where: short stacking energy: -23.912
Base-Backbone interact. energy: -0.474
local terms energy: -29.934571
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -4.716
flat angles C4'-P-C4' energy: -6.351
flat angles P-C4'-P energy: -1.183
tors. eta vs tors. theta energy: -9.049
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -108.199650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.256883 (E_RNA)
where:
Base-Base interactions energy: -74.827
where: short stacking energy: -31.166
Base-Backbone interact. energy: -0.815
local terms energy: -32.614787
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -8.353
flat angles P-C4'-P energy: -4.372
tors. eta vs tors. theta energy: -3.912
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -106.610571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.610571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.610571 (E_RNA)
where:
Base-Base interactions energy: -73.299
where: short stacking energy: -29.840
Base-Backbone interact. energy: -0.343
local terms energy: -32.968152
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -7.618
flat angles P-C4'-P energy: -3.941
tors. eta vs tors. theta energy: -6.352
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: 3, replica: 4
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -106.010834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.010834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.016436 (E_RNA)
where:
Base-Base interactions energy: -73.526
where: short stacking energy: -30.605
Base-Backbone interact. energy: -0.007
local terms energy: -32.484150
where:
bonds (distance) C4'-P energy: -6.291
bonds (distance) P-C4' energy: -7.241
flat angles C4'-P-C4' energy: -7.842
flat angles P-C4'-P energy: -3.461
tors. eta vs tors. theta energy: -7.649
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -100.039640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.039640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.118318 (E_RNA)
where:
Base-Base interactions energy: -67.193
where: short stacking energy: -28.206
Base-Backbone interact. energy: 0.308
local terms energy: -33.232828
where:
bonds (distance) C4'-P energy: -5.779
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -5.980
flat angles P-C4'-P energy: -6.892
tors. eta vs tors. theta energy: -6.646
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -103.414141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.414141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.414141 (E_RNA)
where:
Base-Base interactions energy: -64.910
where: short stacking energy: -24.565
Base-Backbone interact. energy: -0.419
local terms energy: -38.084849
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.923
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -7.476
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: 6, replica: 2
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -99.352445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.385109 (E_RNA)
where:
Base-Base interactions energy: -67.924
where: short stacking energy: -27.304
Base-Backbone interact. energy: -0.016
local terms energy: -31.445092
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -5.863
flat angles C4'-P-C4' energy: -7.535
flat angles P-C4'-P energy: -3.774
tors. eta vs tors. theta energy: -7.468
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -99.803707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.803707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.821910 (E_RNA)
where:
Base-Base interactions energy: -67.060
where: short stacking energy: -28.288
Base-Backbone interact. energy: -0.423
local terms energy: -32.338316
where:
bonds (distance) C4'-P energy: -5.013
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -8.428
flat angles P-C4'-P energy: -4.556
tors. eta vs tors. theta energy: -6.457
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -94.596948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.596948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.622624 (E_RNA)
where:
Base-Base interactions energy: -64.446
where: short stacking energy: -27.290
Base-Backbone interact. energy: -0.002
local terms energy: -30.175025
where:
bonds (distance) C4'-P energy: -7.100
bonds (distance) P-C4' energy: -4.773
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -5.473
tors. eta vs tors. theta energy: -5.928
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -88.384843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.442347 (E_RNA)
where:
Base-Base interactions energy: -61.577
where: short stacking energy: -26.957
Base-Backbone interact. energy: -0.001
local terms energy: -26.864992
where:
bonds (distance) C4'-P energy: -5.067
bonds (distance) P-C4' energy: -6.385
flat angles C4'-P-C4' energy: -7.523
flat angles P-C4'-P energy: -1.822
tors. eta vs tors. theta energy: -6.068
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -91.058759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.263654 (E_RNA)
where:
Base-Base interactions energy: -58.849
where: short stacking energy: -20.718
Base-Backbone interact. energy: -0.001
local terms energy: -32.413407
where:
bonds (distance) C4'-P energy: -6.441
bonds (distance) P-C4' energy: -9.330
flat angles C4'-P-C4' energy: -5.461
flat angles P-C4'-P energy: -6.861
tors. eta vs tors. theta energy: -4.320
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -109.067895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.067895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.079139 (E_RNA)
where:
Base-Base interactions energy: -73.193
where: short stacking energy: -31.590
Base-Backbone interact. energy: -0.016
local terms energy: -35.870124
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.551
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -2.623
tors. eta vs tors. theta energy: -8.844
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -108.213895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.213895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.314794 (E_RNA)
where:
Base-Base interactions energy: -72.323
where: short stacking energy: -29.107
Base-Backbone interact. energy: -1.031
local terms energy: -34.960752
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -7.809
flat angles P-C4'-P energy: -6.014
tors. eta vs tors. theta energy: -6.826
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -104.766986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.766986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.766986 (E_RNA)
where:
Base-Base interactions energy: -68.342
where: short stacking energy: -27.692
Base-Backbone interact. energy: -0.166
local terms energy: -36.259429
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -8.358
flat angles C4'-P-C4' energy: -8.355
flat angles P-C4'-P energy: -5.830
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: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -105.392824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.435596 (E_RNA)
where:
Base-Base interactions energy: -65.347
where: short stacking energy: -26.897
Base-Backbone interact. energy: -0.274
local terms energy: -39.814833
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -8.640
flat angles P-C4'-P energy: -6.529
tors. eta vs tors. theta energy: -6.551
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -96.543702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.543702 (E_RNA)
where:
Base-Base interactions energy: -63.272
where: short stacking energy: -23.723
Base-Backbone interact. energy: -0.326
local terms energy: -32.945002
where:
bonds (distance) C4'-P energy: -6.665
bonds (distance) P-C4' energy: -7.178
flat angles C4'-P-C4' energy: -9.180
flat angles P-C4'-P energy: -3.422
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: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -100.430207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.430207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.431942 (E_RNA)
where:
Base-Base interactions energy: -64.764
where: short stacking energy: -22.619
Base-Backbone interact. energy: -1.129
local terms energy: -34.538716
where:
bonds (distance) C4'-P energy: -5.596
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.076
flat angles P-C4'-P energy: -7.690
tors. eta vs tors. theta energy: -5.065
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -96.515819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.515819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.564666 (E_RNA)
where:
Base-Base interactions energy: -61.822
where: short stacking energy: -20.994
Base-Backbone interact. energy: 0.134
local terms energy: -34.877040
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -6.400
flat angles P-C4'-P energy: -6.413
tors. eta vs tors. theta energy: -4.950
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -96.015892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.071326 (E_RNA)
where:
Base-Base interactions energy: -66.538
where: short stacking energy: -23.993
Base-Backbone interact. energy: 1.954
local terms energy: -31.487886
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -4.068
flat angles C4'-P-C4' energy: -4.972
flat angles P-C4'-P energy: -6.306
tors. eta vs tors. theta energy: -7.614
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -87.845882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.845882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.860484 (E_RNA)
where:
Base-Base interactions energy: -58.195
where: short stacking energy: -23.449
Base-Backbone interact. energy: 0.533
local terms energy: -30.199081
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -7.049
flat angles P-C4'-P energy: -5.264
tors. eta vs tors. theta energy: -4.543
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -92.269550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.269550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.269550 (E_RNA)
where:
Base-Base interactions energy: -67.381
where: short stacking energy: -24.654
Base-Backbone interact. energy: -0.126
local terms energy: -24.762910
where:
bonds (distance) C4'-P energy: -5.092
bonds (distance) P-C4' energy: -6.938
flat angles C4'-P-C4' energy: -4.427
flat angles P-C4'-P energy: -4.197
tors. eta vs tors. theta energy: -4.108
Dist. restrs. and SS energy: 0.000 (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: 21
Temperature: 0.900000
Total energy: -110.228396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.228396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.278173 (E_RNA)
where:
Base-Base interactions energy: -72.753
where: short stacking energy: -34.146
Base-Backbone interact. energy: -0.850
local terms energy: -36.674966
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.266
flat angles C4'-P-C4' energy: -6.863
flat angles P-C4'-P energy: -3.283
tors. eta vs tors. theta energy: -10.054
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -109.271557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.271557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.301609 (E_RNA)
where:
Base-Base interactions energy: -70.446
where: short stacking energy: -30.715
Base-Backbone interact. energy: -0.000
local terms energy: -38.855275
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.631
flat angles P-C4'-P energy: -6.105
tors. eta vs tors. theta energy: -8.715
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -107.626168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.626168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.626168 (E_RNA)
where:
Base-Base interactions energy: -71.539
where: short stacking energy: -31.801
Base-Backbone interact. energy: -1.121
local terms energy: -34.966708
where:
bonds (distance) C4'-P energy: -5.643
bonds (distance) P-C4' energy: -6.417
flat angles C4'-P-C4' energy: -7.511
flat angles P-C4'-P energy: -6.228
tors. eta vs tors. theta energy: -9.168
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -98.620075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.620075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.769396 (E_RNA)
where:
Base-Base interactions energy: -60.984
where: short stacking energy: -31.368
Base-Backbone interact. energy: -0.000
local terms energy: -37.784893
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.979
flat angles C4'-P-C4' energy: -9.450
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -99.680858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.680858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.680858 (E_RNA)
where:
Base-Base interactions energy: -67.235
where: short stacking energy: -26.541
Base-Backbone interact. energy: -0.309
local terms energy: -32.136728
where:
bonds (distance) C4'-P energy: -6.424
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -5.403
flat angles P-C4'-P energy: -5.107
tors. eta vs tors. theta energy: -5.864
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: 6, replica: 9
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -94.831272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.884189 (E_RNA)
where:
Base-Base interactions energy: -61.543
where: short stacking energy: -23.196
Base-Backbone interact. energy: -1.254
local terms energy: -32.087022
where:
bonds (distance) C4'-P energy: -7.728
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.887
flat angles P-C4'-P energy: -3.021
tors. eta vs tors. theta energy: -4.364
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -100.826730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.826730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.842924 (E_RNA)
where:
Base-Base interactions energy: -69.127
where: short stacking energy: -27.720
Base-Backbone interact. energy: -1.441
local terms energy: -30.275011
where:
bonds (distance) C4'-P energy: -2.332
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -6.012
flat angles P-C4'-P energy: -5.683
tors. eta vs tors. theta energy: -7.111
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -95.356079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.356079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.429590 (E_RNA)
where:
Base-Base interactions energy: -61.248
where: short stacking energy: -26.781
Base-Backbone interact. energy: -0.085
local terms energy: -34.096212
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -7.164
flat angles P-C4'-P energy: -3.945
tors. eta vs tors. theta energy: -7.906
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -94.955754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.955754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.995444 (E_RNA)
where:
Base-Base interactions energy: -61.966
where: short stacking energy: -24.708
Base-Backbone interact. energy: -0.473
local terms energy: -32.556285
where:
bonds (distance) C4'-P energy: -3.005
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.173
flat angles P-C4'-P energy: -6.003
tors. eta vs tors. theta energy: -7.996
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -95.767342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.993812 (E_RNA)
where:
Base-Base interactions energy: -60.991
where: short stacking energy: -25.422
Base-Backbone interact. energy: -0.493
local terms energy: -34.509392
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -8.163
flat angles P-C4'-P energy: -0.289
tors. eta vs tors. theta energy: -9.173
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -105.956382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.956382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.956382 (E_RNA)
where:
Base-Base interactions energy: -71.482
where: short stacking energy: -30.239
Base-Backbone interact. energy: -0.039
local terms energy: -34.435365
where:
bonds (distance) C4'-P energy: -6.834
bonds (distance) P-C4' energy: -6.772
flat angles C4'-P-C4' energy: -7.912
flat angles P-C4'-P energy: -4.145
tors. eta vs tors. theta energy: -8.772
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: 2, replica: 10
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -110.110007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.110007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.113025 (E_RNA)
where:
Base-Base interactions energy: -71.789
where: short stacking energy: -30.889
Base-Backbone interact. energy: -2.108
local terms energy: -36.215359
where:
bonds (distance) C4'-P energy: -5.774
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.636
flat angles P-C4'-P energy: -4.816
tors. eta vs tors. theta energy: -9.408
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -99.451429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.451429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.538208 (E_RNA)
where:
Base-Base interactions energy: -63.411
where: short stacking energy: -22.976
Base-Backbone interact. energy: -0.762
local terms energy: -35.365878
where:
bonds (distance) C4'-P energy: -5.813
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -8.521
flat angles P-C4'-P energy: -7.257
tors. eta vs tors. theta energy: -4.663
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -104.075291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.118323 (E_RNA)
where:
Base-Base interactions energy: -68.204
where: short stacking energy: -26.645
Base-Backbone interact. energy: -0.324
local terms energy: -35.590363
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -7.545
flat angles P-C4'-P energy: -2.235
tors. eta vs tors. theta energy: -8.570
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -106.654992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.654992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.654992 (E_RNA)
where:
Base-Base interactions energy: -69.326
where: short stacking energy: -28.355
Base-Backbone interact. energy: -0.272
local terms energy: -37.057371
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.584
flat angles C4'-P-C4' energy: -8.254
flat angles P-C4'-P energy: -5.114
tors. eta vs tors. theta energy: -7.780
Dist. restrs. and SS energy: -0.000 (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: 22
Temperature: 1.150000
Total energy: -102.673690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.673690 (E_RNA)
where:
Base-Base interactions energy: -68.635
where: short stacking energy: -29.146
Base-Backbone interact. energy: -1.285
local terms energy: -32.753503
where:
bonds (distance) C4'-P energy: -5.659
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.724
flat angles P-C4'-P energy: -4.385
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: 7, replica: 7
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -91.016463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.016463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.136858 (E_RNA)
where:
Base-Base interactions energy: -64.000
where: short stacking energy: -27.744
Base-Backbone interact. energy: 0.067
local terms energy: -27.203705
where:
bonds (distance) C4'-P energy: -7.045
bonds (distance) P-C4' energy: -8.414
flat angles C4'-P-C4' energy: -5.317
flat angles P-C4'-P energy: -3.940
tors. eta vs tors. theta energy: -2.488
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -98.923816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.923816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.955257 (E_RNA)
where:
Base-Base interactions energy: -65.055
where: short stacking energy: -25.418
Base-Backbone interact. energy: -0.332
local terms energy: -33.568171
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -2.840
flat angles P-C4'-P energy: -6.048
tors. eta vs tors. theta energy: -8.437
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -93.918998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.918998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.935605 (E_RNA)
where:
Base-Base interactions energy: -60.917
where: short stacking energy: -21.746
Base-Backbone interact. energy: -1.598
local terms energy: -31.421253
where:
bonds (distance) C4'-P energy: -3.560
bonds (distance) P-C4' energy: -7.576
flat angles C4'-P-C4' energy: -7.725
flat angles P-C4'-P energy: -5.893
tors. eta vs tors. theta energy: -6.667
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -91.800271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.800271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.800271 (E_RNA)
where:
Base-Base interactions energy: -60.278
where: short stacking energy: -21.539
Base-Backbone interact. energy: -0.037
local terms energy: -31.485570
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.672
flat angles C4'-P-C4' energy: -5.459
flat angles P-C4'-P energy: -5.789
tors. eta vs tors. theta energy: -4.372
Dist. restrs. and SS energy: 0.000 (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: 0.900000
Total energy: -107.977314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.977314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.991888 (E_RNA)
where:
Base-Base interactions energy: -72.291
where: short stacking energy: -30.889
Base-Backbone interact. energy: -0.656
local terms energy: -35.045112
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -6.893
flat angles P-C4'-P energy: -4.664
tors. eta vs tors. theta energy: -8.293
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -111.055155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.055155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.055155 (E_RNA)
where:
Base-Base interactions energy: -73.062
where: short stacking energy: -31.269
Base-Backbone interact. energy: -0.948
local terms energy: -37.045408
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -7.589
flat angles C4'-P-C4' energy: -7.337
flat angles P-C4'-P energy: -5.687
tors. eta vs tors. theta energy: -8.332
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: 3, replica: 10
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -103.756571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.756571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.875776 (E_RNA)
where:
Base-Base interactions energy: -69.847
where: short stacking energy: -26.411
Base-Backbone interact. energy: -0.536
local terms energy: -33.492921
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -7.276
flat angles C4'-P-C4' energy: -7.502
flat angles P-C4'-P energy: -3.746
tors. eta vs tors. theta energy: -7.265
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -100.529632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.529632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.657862 (E_RNA)
where:
Base-Base interactions energy: -65.944
where: short stacking energy: -28.154
Base-Backbone interact. energy: -1.100
local terms energy: -33.614176
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -7.593
flat angles C4'-P-C4' energy: -7.967
flat angles P-C4'-P energy: -5.788
tors. eta vs tors. theta energy: -4.880
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -96.887730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.887730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.923902 (E_RNA)
where:
Base-Base interactions energy: -63.591
where: short stacking energy: -28.007
Base-Backbone interact. energy: -1.104
local terms energy: -32.228692
where:
bonds (distance) C4'-P energy: -6.689
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -5.955
flat angles P-C4'-P energy: -2.531
tors. eta vs tors. theta energy: -9.456
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -99.478991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.513915 (E_RNA)
where:
Base-Base interactions energy: -64.343
where: short stacking energy: -28.344
Base-Backbone interact. energy: -0.679
local terms energy: -34.491689
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -5.234
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -5.982
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -95.042201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.042201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.043019 (E_RNA)
where:
Base-Base interactions energy: -67.260
where: short stacking energy: -27.825
Base-Backbone interact. energy: -0.612
local terms energy: -27.171600
where:
bonds (distance) C4'-P energy: -1.983
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -6.118
flat angles P-C4'-P energy: -4.401
tors. eta vs tors. theta energy: -5.812
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -95.884633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.884633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.110364 (E_RNA)
where:
Base-Base interactions energy: -63.849
where: short stacking energy: -29.208
Base-Backbone interact. energy: -0.365
local terms energy: -31.896795
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -7.508
flat angles P-C4'-P energy: -4.305
tors. eta vs tors. theta energy: -5.397
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -86.981855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.007580 (E_RNA)
where:
Base-Base interactions energy: -57.142
where: short stacking energy: -22.921
Base-Backbone interact. energy: -0.581
local terms energy: -29.284146
where:
bonds (distance) C4'-P energy: -6.565
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.664
flat angles P-C4'-P energy: -2.763
tors. eta vs tors. theta energy: -4.415
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -91.065560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.065560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.077606 (E_RNA)
where:
Base-Base interactions energy: -60.939
where: short stacking energy: -22.890
Base-Backbone interact. energy: -0.303
local terms energy: -29.836250
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -7.656
flat angles C4'-P-C4' energy: -6.769
flat angles P-C4'-P energy: -4.040
tors. eta vs tors. theta energy: -3.589
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -108.582786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.679587 (E_RNA)
where:
Base-Base interactions energy: -71.094
where: short stacking energy: -29.069
Base-Backbone interact. energy: -0.593
local terms energy: -36.993245
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -6.816
flat angles P-C4'-P energy: -5.365
tors. eta vs tors. theta energy: -8.144
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -109.148693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.173517 (E_RNA)
where:
Base-Base interactions energy: -73.469
where: short stacking energy: -30.593
Base-Backbone interact. energy: -0.170
local terms energy: -35.535353
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -6.615
flat angles C4'-P-C4' energy: -7.908
flat angles P-C4'-P energy: -4.383
tors. eta vs tors. theta energy: -8.412
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -104.631357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.631357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.631357 (E_RNA)
where:
Base-Base interactions energy: -67.484
where: short stacking energy: -28.321
Base-Backbone interact. energy: -0.002
local terms energy: -37.145501
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -5.875
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: -7.844
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: 4, replica: 2
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -99.761168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.871186 (E_RNA)
where:
Base-Base interactions energy: -61.124
where: short stacking energy: -22.230
Base-Backbone interact. energy: -1.295
local terms energy: -37.452484
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.934
flat angles P-C4'-P energy: -6.761
tors. eta vs tors. theta energy: -6.743
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -99.994666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.994666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.142513 (E_RNA)
where:
Base-Base interactions energy: -65.649
where: short stacking energy: -27.553
Base-Backbone interact. energy: -0.955
local terms energy: -33.538597
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -6.223
tors. eta vs tors. theta energy: -6.460
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -100.247976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.247976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.248369 (E_RNA)
where:
Base-Base interactions energy: -65.317
where: short stacking energy: -26.141
Base-Backbone interact. energy: -0.003
local terms energy: -34.928453
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -5.304
flat angles P-C4'-P energy: -6.466
tors. eta vs tors. theta energy: -6.381
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: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -96.787939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.787939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.817639 (E_RNA)
where:
Base-Base interactions energy: -63.086
where: short stacking energy: -25.336
Base-Backbone interact. energy: -0.092
local terms energy: -33.639441
where:
bonds (distance) C4'-P energy: -4.757
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -4.758
tors. eta vs tors. theta energy: -9.255
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -94.086198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.086198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.087425 (E_RNA)
where:
Base-Base interactions energy: -63.038
where: short stacking energy: -27.326
Base-Backbone interact. energy: -0.358
local terms energy: -30.691524
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -5.472
flat angles C4'-P-C4' energy: -7.634
flat angles P-C4'-P energy: -3.564
tors. eta vs tors. theta energy: -7.128
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -95.349879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.349879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.457439 (E_RNA)
where:
Base-Base interactions energy: -66.513
where: short stacking energy: -27.678
Base-Backbone interact. energy: -0.001
local terms energy: -28.943608
where:
bonds (distance) C4'-P energy: -5.725
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -6.531
flat angles P-C4'-P energy: -2.927
tors. eta vs tors. theta energy: -5.597
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -87.412673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.412673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.449539 (E_RNA)
where:
Base-Base interactions energy: -60.155
where: short stacking energy: -23.721
Base-Backbone interact. energy: 0.051
local terms energy: -27.345531
where:
bonds (distance) C4'-P energy: -7.129
bonds (distance) P-C4' energy: -4.416
flat angles C4'-P-C4' energy: -9.454
flat angles P-C4'-P energy: -2.024
tors. eta vs tors. theta energy: -4.322
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -106.509007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.509007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.509788 (E_RNA)
where:
Base-Base interactions energy: -70.758
where: short stacking energy: -28.670
Base-Backbone interact. energy: -0.900
local terms energy: -34.852465
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -8.570
flat angles P-C4'-P energy: -5.445
tors. eta vs tors. theta energy: -4.848
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -103.327355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.327355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.327355 (E_RNA)
where:
Base-Base interactions energy: -65.655
where: short stacking energy: -25.252
Base-Backbone interact. energy: -1.383
local terms energy: -36.289681
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -6.812
flat angles C4'-P-C4' energy: -8.886
flat angles P-C4'-P energy: -6.255
tors. eta vs tors. theta energy: -5.764
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: 3, replica: 5
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -104.478411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.479675 (E_RNA)
where:
Base-Base interactions energy: -70.925
where: short stacking energy: -30.201
Base-Backbone interact. energy: -0.007
local terms energy: -33.547678
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.803
flat angles P-C4'-P energy: -1.568
tors. eta vs tors. theta energy: -7.629
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -106.358213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.358213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.358213 (E_RNA)
where:
Base-Base interactions energy: -73.596
where: short stacking energy: -30.056
Base-Backbone interact. energy: -1.404
local terms energy: -31.358233
where:
bonds (distance) C4'-P energy: -5.642
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -7.057
flat angles P-C4'-P energy: -4.757
tors. eta vs tors. theta energy: -5.035
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: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -105.216556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.301676 (E_RNA)
where:
Base-Base interactions energy: -68.420
where: short stacking energy: -28.976
Base-Backbone interact. energy: -0.130
local terms energy: -36.751588
where:
bonds (distance) C4'-P energy: -7.029
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.047
flat angles P-C4'-P energy: -5.012
tors. eta vs tors. theta energy: -9.235
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -96.880559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.880559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.894722 (E_RNA)
where:
Base-Base interactions energy: -70.095
where: short stacking energy: -26.297
Base-Backbone interact. energy: -0.154
local terms energy: -26.645257
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -3.391
flat angles C4'-P-C4' energy: -8.097
flat angles P-C4'-P energy: -1.628
tors. eta vs tors. theta energy: -5.606
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -97.087806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.087806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.853875 (E_RNA)
where:
Base-Base interactions energy: -60.901
where: short stacking energy: -23.871
Base-Backbone interact. energy: -0.767
local terms energy: -36.186153
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -6.245
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -5.827
tors. eta vs tors. theta energy: -8.754
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -100.231942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.357490 (E_RNA)
where:
Base-Base interactions energy: -68.893
where: short stacking energy: -29.668
Base-Backbone interact. energy: -1.311
local terms energy: -30.153501
where:
bonds (distance) C4'-P energy: -3.531
bonds (distance) P-C4' energy: -7.524
flat angles C4'-P-C4' energy: -6.908
flat angles P-C4'-P energy: -6.107
tors. eta vs tors. theta energy: -6.083
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -99.871098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.871098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.899065 (E_RNA)
where:
Base-Base interactions energy: -68.363
where: short stacking energy: -28.883
Base-Backbone interact. energy: -0.496
local terms energy: -31.040741
where:
bonds (distance) C4'-P energy: -6.525
bonds (distance) P-C4' energy: -6.194
flat angles C4'-P-C4' energy: -5.430
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: -8.444
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -93.314479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.314479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.522959 (E_RNA)
where:
Base-Base interactions energy: -60.665
where: short stacking energy: -26.471
Base-Backbone interact. energy: -0.646
local terms energy: -32.211470
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -5.613
flat angles P-C4'-P energy: -3.094
tors. eta vs tors. theta energy: -5.784
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -105.556088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.556088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.556088 (E_RNA)
where:
Base-Base interactions energy: -72.391
where: short stacking energy: -28.487
Base-Backbone interact. energy: -0.843
local terms energy: -32.322581
where:
bonds (distance) C4'-P energy: -4.611
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -9.003
flat angles P-C4'-P energy: -2.345
tors. eta vs tors. theta energy: -8.171
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: 2, replica: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -103.374101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.374101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.445638 (E_RNA)
where:
Base-Base interactions energy: -68.422
where: short stacking energy: -25.374
Base-Backbone interact. energy: -0.087
local terms energy: -34.937057
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.691
flat angles P-C4'-P energy: -6.419
tors. eta vs tors. theta energy: -5.628
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -106.452084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.452084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.494013 (E_RNA)
where:
Base-Base interactions energy: -69.676
where: short stacking energy: -29.615
Base-Backbone interact. energy: -0.644
local terms energy: -36.174009
where:
bonds (distance) C4'-P energy: -5.742
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.573
flat angles P-C4'-P energy: -5.944
tors. eta vs tors. theta energy: -7.331
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -108.538458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.578425 (E_RNA)
where:
Base-Base interactions energy: -73.254
where: short stacking energy: -33.519
Base-Backbone interact. energy: -1.057
local terms energy: -34.267353
where:
bonds (distance) C4'-P energy: -7.381
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -5.604
flat angles P-C4'-P energy: -3.227
tors. eta vs tors. theta energy: -8.496
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -101.785393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.785393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.785393 (E_RNA)
where:
Base-Base interactions energy: -66.991
where: short stacking energy: -25.826
Base-Backbone interact. energy: -0.098
local terms energy: -34.696968
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -7.999
flat angles C4'-P-C4' energy: -7.611
flat angles P-C4'-P energy: -3.653
tors. eta vs tors. theta energy: -7.412
Dist. restrs. and SS energy: -0.000 (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: 1.150000
Total energy: -99.024735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.024735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.118652 (E_RNA)
where:
Base-Base interactions energy: -63.125
where: short stacking energy: -28.079
Base-Backbone interact. energy: -0.001
local terms energy: -35.992716
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -7.753
flat angles C4'-P-C4' energy: -7.622
flat angles P-C4'-P energy: -5.959
tors. eta vs tors. theta energy: -6.611
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -95.913381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.964954 (E_RNA)
where:
Base-Base interactions energy: -63.241
where: short stacking energy: -28.816
Base-Backbone interact. energy: -1.321
local terms energy: -31.403630
where:
bonds (distance) C4'-P energy: -5.191
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -6.259
flat angles P-C4'-P energy: -3.998
tors. eta vs tors. theta energy: -7.390
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -93.868389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.868389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.922561 (E_RNA)
where:
Base-Base interactions energy: -63.917
where: short stacking energy: -22.531
Base-Backbone interact. energy: -0.813
local terms energy: -29.192740
where:
bonds (distance) C4'-P energy: -8.077
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -4.363
flat angles P-C4'-P energy: -4.852
tors. eta vs tors. theta energy: -2.577
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -90.823952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.823952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.888215 (E_RNA)
where:
Base-Base interactions energy: -60.979
where: short stacking energy: -19.324
Base-Backbone interact. energy: -0.097
local terms energy: -29.811267
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -7.154
flat angles C4'-P-C4' energy: -4.628
flat angles P-C4'-P energy: -3.411
tors. eta vs tors. theta energy: -7.236
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -87.128568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.128568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.128568 (E_RNA)
where:
Base-Base interactions energy: -58.471
where: short stacking energy: -19.553
Base-Backbone interact. energy: 0.626
local terms energy: -29.282870
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -6.442
flat angles C4'-P-C4' energy: -4.204
flat angles P-C4'-P energy: -6.013
tors. eta vs tors. theta energy: -4.460
Dist. restrs. and SS energy: 0.000 (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: 27
Temperature: 0.900000
Total energy: -110.289651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.289651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.306885 (E_RNA)
where:
Base-Base interactions energy: -75.136
where: short stacking energy: -31.532
Base-Backbone interact. energy: -0.015
local terms energy: -35.155120
where:
bonds (distance) C4'-P energy: -5.039
bonds (distance) P-C4' energy: -6.853
flat angles C4'-P-C4' energy: -8.780
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: -9.522
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -104.920030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.942536 (E_RNA)
where:
Base-Base interactions energy: -68.179
where: short stacking energy: -26.532
Base-Backbone interact. energy: -0.015
local terms energy: -36.747860
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -8.477
flat angles P-C4'-P energy: -3.783
tors. eta vs tors. theta energy: -7.705
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -102.993345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.993345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.017062 (E_RNA)
where:
Base-Base interactions energy: -68.055
where: short stacking energy: -28.437
Base-Backbone interact. energy: -0.962
local terms energy: -34.000115
where:
bonds (distance) C4'-P energy: -7.025
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -6.695
flat angles P-C4'-P energy: -5.137
tors. eta vs tors. theta energy: -6.074
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -102.017776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.017776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.030795 (E_RNA)
where:
Base-Base interactions energy: -69.152
where: short stacking energy: -28.806
Base-Backbone interact. energy: -0.169
local terms energy: -32.709588
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.149
flat angles P-C4'-P energy: -3.822
tors. eta vs tors. theta energy: -5.190
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -102.458452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.479308 (E_RNA)
where:
Base-Base interactions energy: -67.835
where: short stacking energy: -25.701
Base-Backbone interact. energy: 0.055
local terms energy: -34.699967
where:
bonds (distance) C4'-P energy: -6.477
bonds (distance) P-C4' energy: -8.087
flat angles C4'-P-C4' energy: -7.139
flat angles P-C4'-P energy: -5.498
tors. eta vs tors. theta energy: -7.499
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -102.314864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.314864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.314864 (E_RNA)
where:
Base-Base interactions energy: -65.882
where: short stacking energy: -28.640
Base-Backbone interact. energy: -0.000
local terms energy: -36.432989
where:
bonds (distance) C4'-P energy: -7.936
bonds (distance) P-C4' energy: -7.764
flat angles C4'-P-C4' energy: -7.182
flat angles P-C4'-P energy: -4.651
tors. eta vs tors. theta energy: -8.901
Dist. restrs. and SS energy: 0.000 (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: 1.200000
Total energy: -96.860573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.860573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.976069 (E_RNA)
where:
Base-Base interactions energy: -65.945
where: short stacking energy: -27.014
Base-Backbone interact. energy: -1.414
local terms energy: -29.617384
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -4.986
flat angles P-C4'-P energy: -2.247
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -96.864520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.868054 (E_RNA)
where:
Base-Base interactions energy: -64.978
where: short stacking energy: -25.439
Base-Backbone interact. energy: -1.341
local terms energy: -30.549053
where:
bonds (distance) C4'-P energy: -5.472
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -5.630
flat angles P-C4'-P energy: -4.870
tors. eta vs tors. theta energy: -5.225
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -97.560698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.572648 (E_RNA)
where:
Base-Base interactions energy: -67.768
where: short stacking energy: -29.690
Base-Backbone interact. energy: -1.129
local terms energy: -28.675987
where:
bonds (distance) C4'-P energy: -1.564
bonds (distance) P-C4' energy: -7.702
flat angles C4'-P-C4' energy: -6.340
flat angles P-C4'-P energy: -5.046
tors. eta vs tors. theta energy: -8.023
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -92.669709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.669709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.669709 (E_RNA)
where:
Base-Base interactions energy: -63.154
where: short stacking energy: -26.809
Base-Backbone interact. energy: 0.654
local terms energy: -30.170332
where:
bonds (distance) C4'-P energy: -3.863
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -5.193
flat angles P-C4'-P energy: -5.711
tors. eta vs tors. theta energy: -6.512
Dist. restrs. and SS energy: 0.000 (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: 0.900000
Total energy: -107.932159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.932159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.932159 (E_RNA)
where:
Base-Base interactions energy: -68.942
where: short stacking energy: -27.974
Base-Backbone interact. energy: -0.859
local terms energy: -38.131102
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -9.396
flat angles P-C4'-P energy: -6.957
tors. eta vs tors. theta energy: -6.439
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: 2, replica: 4
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -109.973345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.973345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.973345 (E_RNA)
where:
Base-Base interactions energy: -70.295
where: short stacking energy: -30.657
Base-Backbone interact. energy: -1.748
local terms energy: -37.930578
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.828
flat angles P-C4'-P energy: -5.364
tors. eta vs tors. theta energy: -9.882
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: 3, replica: 10
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -104.768137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.802169 (E_RNA)
where:
Base-Base interactions energy: -68.084
where: short stacking energy: -27.193
Base-Backbone interact. energy: -0.628
local terms energy: -36.090258
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -6.917
flat angles C4'-P-C4' energy: -8.190
flat angles P-C4'-P energy: -4.143
tors. eta vs tors. theta energy: -9.192
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -101.112526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.112526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.127653 (E_RNA)
where:
Base-Base interactions energy: -67.993
where: short stacking energy: -25.696
Base-Backbone interact. energy: -0.017
local terms energy: -33.117511
where:
bonds (distance) C4'-P energy: -7.461
bonds (distance) P-C4' energy: -6.219
flat angles C4'-P-C4' energy: -6.602
flat angles P-C4'-P energy: -6.043
tors. eta vs tors. theta energy: -6.793
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -100.426807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.426807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.426807 (E_RNA)
where:
Base-Base interactions energy: -70.217
where: short stacking energy: -29.138
Base-Backbone interact. energy: -0.419
local terms energy: -29.791245
where:
bonds (distance) C4'-P energy: -4.342
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -4.595
flat angles P-C4'-P energy: -4.715
tors. eta vs tors. theta energy: -6.325
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: 6, replica: 5
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -102.532886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.532886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.586727 (E_RNA)
where:
Base-Base interactions energy: -71.780
where: short stacking energy: -28.055
Base-Backbone interact. energy: -0.152
local terms energy: -30.654891
where:
bonds (distance) C4'-P energy: -4.392
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.280
flat angles P-C4'-P energy: -3.546
tors. eta vs tors. theta energy: -6.353
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -98.090087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.090087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.150780 (E_RNA)
where:
Base-Base interactions energy: -64.633
where: short stacking energy: -28.511
Base-Backbone interact. energy: -0.466
local terms energy: -33.051760
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -6.367
flat angles C4'-P-C4' energy: -6.279
flat angles P-C4'-P energy: -6.455
tors. eta vs tors. theta energy: -6.416
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -97.647584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.647584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.726479 (E_RNA)
where:
Base-Base interactions energy: -66.509
where: short stacking energy: -29.202
Base-Backbone interact. energy: -0.003
local terms energy: -31.214467
where:
bonds (distance) C4'-P energy: -5.068
bonds (distance) P-C4' energy: -7.834
flat angles C4'-P-C4' energy: -6.639
flat angles P-C4'-P energy: -4.677
tors. eta vs tors. theta energy: -6.997
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -92.649210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.649210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.744932 (E_RNA)
where:
Base-Base interactions energy: -60.320
where: short stacking energy: -26.826
Base-Backbone interact. energy: -1.896
local terms energy: -30.528825
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -6.494
flat angles C4'-P-C4' energy: -5.721
flat angles P-C4'-P energy: -3.302
tors. eta vs tors. theta energy: -6.943
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -90.176734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.225727 (E_RNA)
where:
Base-Base interactions energy: -63.663
where: short stacking energy: -27.103
Base-Backbone interact. energy: 1.710
local terms energy: -28.272916
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -6.382
flat angles C4'-P-C4' energy: -5.228
flat angles P-C4'-P energy: -4.659
tors. eta vs tors. theta energy: -3.848
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -111.062166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.062166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.062166 (E_RNA)
where:
Base-Base interactions energy: -74.004
where: short stacking energy: -30.982
Base-Backbone interact. energy: -1.500
local terms energy: -35.558293
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.352
flat angles P-C4'-P energy: -4.207
tors. eta vs tors. theta energy: -7.042
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: 10
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -106.936438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.936438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.983833 (E_RNA)
where:
Base-Base interactions energy: -69.844
where: short stacking energy: -30.922
Base-Backbone interact. energy: -0.857
local terms energy: -36.283181
where:
bonds (distance) C4'-P energy: -7.899
bonds (distance) P-C4' energy: -5.477
flat angles C4'-P-C4' energy: -9.060
flat angles P-C4'-P energy: -4.943
tors. eta vs tors. theta energy: -8.904
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -106.798087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.798087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.818985 (E_RNA)
where:
Base-Base interactions energy: -68.445
where: short stacking energy: -26.776
Base-Backbone interact. energy: -0.487
local terms energy: -37.886535
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -7.325
flat angles P-C4'-P energy: -4.541
tors. eta vs tors. theta energy: -8.572
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -103.983418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.983418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.253673 (E_RNA)
where:
Base-Base interactions energy: -69.926
where: short stacking energy: -34.042
Base-Backbone interact. energy: -0.746
local terms energy: -33.581642
where:
bonds (distance) C4'-P energy: -4.968
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.791
flat angles P-C4'-P energy: -4.523
tors. eta vs tors. theta energy: -7.406
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -99.532006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.532006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.695848 (E_RNA)
where:
Base-Base interactions energy: -68.038
where: short stacking energy: -27.401
Base-Backbone interact. energy: -0.115
local terms energy: -31.542723
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.156
flat angles P-C4'-P energy: -1.954
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -100.385141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.385141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.470213 (E_RNA)
where:
Base-Base interactions energy: -63.767
where: short stacking energy: -25.559
Base-Backbone interact. energy: -0.062
local terms energy: -36.641664
where:
bonds (distance) C4'-P energy: -4.944
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -8.375
flat angles P-C4'-P energy: -6.212
tors. eta vs tors. theta energy: -7.547
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -100.289313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.289313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.299274 (E_RNA)
where:
Base-Base interactions energy: -70.297
where: short stacking energy: -26.078
Base-Backbone interact. energy: -0.004
local terms energy: -29.997418
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -5.446
flat angles P-C4'-P energy: -3.616
tors. eta vs tors. theta energy: -7.421
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -97.350620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.350620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.350620 (E_RNA)
where:
Base-Base interactions energy: -66.581
where: short stacking energy: -27.928
Base-Backbone interact. energy: -1.028
local terms energy: -29.741751
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -4.955
flat angles P-C4'-P energy: -5.409
tors. eta vs tors. theta energy: -3.539
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: 9, replica: 2
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -95.542786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.542786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.542786 (E_RNA)
where:
Base-Base interactions energy: -64.266
where: short stacking energy: -30.609
Base-Backbone interact. energy: -0.204
local terms energy: -31.073104
where:
bonds (distance) C4'-P energy: -6.043
bonds (distance) P-C4' energy: -7.088
flat angles C4'-P-C4' energy: -5.940
flat angles P-C4'-P energy: -4.253
tors. eta vs tors. theta energy: -7.749
Dist. restrs. and SS energy: -0.000 (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: 29
Temperature: 1.350000
Total energy: -97.549745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.549745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.772233 (E_RNA)
where:
Base-Base interactions energy: -63.957
where: short stacking energy: -25.698
Base-Backbone interact. energy: -0.000
local terms energy: -33.815400
where:
bonds (distance) C4'-P energy: -6.566
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -7.241
flat angles P-C4'-P energy: -3.659
tors. eta vs tors. theta energy: -7.551
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -105.674982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.685604 (E_RNA)
where:
Base-Base interactions energy: -69.511
where: short stacking energy: -26.593
Base-Backbone interact. energy: -1.345
local terms energy: -34.830071
where:
bonds (distance) C4'-P energy: -6.205
bonds (distance) P-C4' energy: -9.034
flat angles C4'-P-C4' energy: -8.306
flat angles P-C4'-P energy: -4.474
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -107.255231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.255231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.255231 (E_RNA)
where:
Base-Base interactions energy: -68.017
where: short stacking energy: -26.292
Base-Backbone interact. energy: -0.655
local terms energy: -38.583170
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.057
flat angles P-C4'-P energy: -6.350
tors. eta vs tors. theta energy: -6.418
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: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -104.393219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.393219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.396940 (E_RNA)
where:
Base-Base interactions energy: -70.423
where: short stacking energy: -30.386
Base-Backbone interact. energy: -0.000
local terms energy: -33.973779
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -8.789
flat angles P-C4'-P energy: -4.225
tors. eta vs tors. theta energy: -6.555
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -105.310274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.310274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.310274 (E_RNA)
where:
Base-Base interactions energy: -67.372
where: short stacking energy: -30.048
Base-Backbone interact. energy: -0.091
local terms energy: -37.847111
where:
bonds (distance) C4'-P energy: -7.124
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -9.053
flat angles P-C4'-P energy: -5.352
tors. eta vs tors. theta energy: -6.962
Dist. restrs. and SS energy: -0.000 (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: 30
Temperature: 1.100000
Total energy: -106.291527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.291527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.291527 (E_RNA)
where:
Base-Base interactions energy: -69.779
where: short stacking energy: -28.017
Base-Backbone interact. energy: -0.915
local terms energy: -35.597310
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -8.957
flat angles P-C4'-P energy: -2.213
tors. eta vs tors. theta energy: -7.787
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: 6, replica: 3
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -100.608184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.608184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.681510 (E_RNA)
where:
Base-Base interactions energy: -63.981
where: short stacking energy: -24.551
Base-Backbone interact. energy: -0.242
local terms energy: -36.458343
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -8.280
flat angles C4'-P-C4' energy: -7.946
flat angles P-C4'-P energy: -4.944
tors. eta vs tors. theta energy: -7.911
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -100.166857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.166857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.217233 (E_RNA)
where:
Base-Base interactions energy: -63.263
where: short stacking energy: -22.928
Base-Backbone interact. energy: -0.156
local terms energy: -36.797860
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -8.361
flat angles P-C4'-P energy: -3.004
tors. eta vs tors. theta energy: -7.290
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -94.527259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.588314 (E_RNA)
where:
Base-Base interactions energy: -61.212
where: short stacking energy: -22.552
Base-Backbone interact. energy: -0.968
local terms energy: -32.408290
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.395
flat angles P-C4'-P energy: -4.719
tors. eta vs tors. theta energy: -4.897
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -86.425339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.425339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.587785 (E_RNA)
where:
Base-Base interactions energy: -58.390
where: short stacking energy: -24.141
Base-Backbone interact. energy: -0.435
local terms energy: -27.762807
where:
bonds (distance) C4'-P energy: -6.967
bonds (distance) P-C4' energy: -5.207
flat angles C4'-P-C4' energy: -5.678
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -2.666
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -90.465629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.465629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.488116 (E_RNA)
where:
Base-Base interactions energy: -54.863
where: short stacking energy: -22.846
Base-Backbone interact. energy: -0.011
local terms energy: -35.613719
where:
bonds (distance) C4'-P energy: -7.252
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -6.300
flat angles P-C4'-P energy: -6.658
tors. eta vs tors. theta energy: -5.597
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -108.774868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.774868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.774868 (E_RNA)
where:
Base-Base interactions energy: -73.572
where: short stacking energy: -28.362
Base-Backbone interact. energy: -0.000
local terms energy: -35.202296
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -5.985
flat angles P-C4'-P energy: -5.349
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: 2, replica: 10
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -105.451889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.451889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.451889 (E_RNA)
where:
Base-Base interactions energy: -71.932
where: short stacking energy: -32.219
Base-Backbone interact. energy: -0.371
local terms energy: -33.148870
where:
bonds (distance) C4'-P energy: -5.439
bonds (distance) P-C4' energy: -6.121
flat angles C4'-P-C4' energy: -7.559
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 0.000 (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: 31
Temperature: 1.000000
Total energy: -104.892643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.892643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.892643 (E_RNA)
where:
Base-Base interactions energy: -69.328
where: short stacking energy: -29.202
Base-Backbone interact. energy: -1.396
local terms energy: -34.168966
where:
bonds (distance) C4'-P energy: -8.536
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -3.334
flat angles P-C4'-P energy: -6.123
tors. eta vs tors. theta energy: -8.134
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: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -104.284982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.284982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.398984 (E_RNA)
where:
Base-Base interactions energy: -73.651
where: short stacking energy: -30.666
Base-Backbone interact. energy: -0.455
local terms energy: -30.293495
where:
bonds (distance) C4'-P energy: -3.858
bonds (distance) P-C4' energy: -6.376
flat angles C4'-P-C4' energy: -8.420
flat angles P-C4'-P energy: -4.744
tors. eta vs tors. theta energy: -6.895
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -101.370920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.438560 (E_RNA)
where:
Base-Base interactions energy: -65.837
where: short stacking energy: -26.176
Base-Backbone interact. energy: -0.000
local terms energy: -35.601637
where:
bonds (distance) C4'-P energy: -7.662
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -5.299
flat angles P-C4'-P energy: -5.635
tors. eta vs tors. theta energy: -8.990
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -102.844682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.866038 (E_RNA)
where:
Base-Base interactions energy: -66.077
where: short stacking energy: -28.172
Base-Backbone interact. energy: -0.455
local terms energy: -36.333974
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -7.429
flat angles P-C4'-P energy: -3.770
tors. eta vs tors. theta energy: -6.870
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -99.725765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.725765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.734247 (E_RNA)
where:
Base-Base interactions energy: -70.390
where: short stacking energy: -26.245
Base-Backbone interact. energy: -0.069
local terms energy: -29.275379
where:
bonds (distance) C4'-P energy: -6.396
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -5.628
flat angles P-C4'-P energy: -4.296
tors. eta vs tors. theta energy: -5.855
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -99.066463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.066463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.080294 (E_RNA)
where:
Base-Base interactions energy: -68.238
where: short stacking energy: -29.000
Base-Backbone interact. energy: -0.676
local terms energy: -30.167038
where:
bonds (distance) C4'-P energy: -4.392
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.109
flat angles P-C4'-P energy: -0.960
tors. eta vs tors. theta energy: -7.383
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -94.505716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.505716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.608673 (E_RNA)
where:
Base-Base interactions energy: -60.225
where: short stacking energy: -24.085
Base-Backbone interact. energy: -1.146
local terms energy: -33.237664
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.095
flat angles P-C4'-P energy: -4.854
tors. eta vs tors. theta energy: -4.339
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -89.305225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.305225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.305225 (E_RNA)
where:
Base-Base interactions energy: -59.244
where: short stacking energy: -21.037
Base-Backbone interact. energy: -0.056
local terms energy: -30.004803
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -4.527
flat angles C4'-P-C4' energy: -6.889
flat angles P-C4'-P energy: -5.697
tors. eta vs tors. theta energy: -5.705
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: 1, replica: 10
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -107.411818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.411818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.419614 (E_RNA)
where:
Base-Base interactions energy: -73.430
where: short stacking energy: -29.306
Base-Backbone interact. energy: -1.604
local terms energy: -32.385013
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.277
flat angles C4'-P-C4' energy: -7.727
flat angles P-C4'-P energy: -4.735
tors. eta vs tors. theta energy: -6.392
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -106.020203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.020203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.028611 (E_RNA)
where:
Base-Base interactions energy: -71.305
where: short stacking energy: -27.397
Base-Backbone interact. energy: -0.145
local terms energy: -34.578719
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -7.641
flat angles C4'-P-C4' energy: -6.756
flat angles P-C4'-P energy: -4.536
tors. eta vs tors. theta energy: -7.305
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -104.092610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.092610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.092610 (E_RNA)
where:
Base-Base interactions energy: -68.621
where: short stacking energy: -30.498
Base-Backbone interact. energy: -0.463
local terms energy: -35.008160
where:
bonds (distance) C4'-P energy: -5.465
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -9.258
flat angles P-C4'-P energy: -4.218
tors. eta vs tors. theta energy: -7.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -102.819971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.819971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.892848 (E_RNA)
where:
Base-Base interactions energy: -65.608
where: short stacking energy: -27.223
Base-Backbone interact. energy: -0.142
local terms energy: -37.143282
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.928
flat angles C4'-P-C4' energy: -7.680
flat angles P-C4'-P energy: -7.028
tors. eta vs tors. theta energy: -6.111
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -105.342887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.342887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.413412 (E_RNA)
where:
Base-Base interactions energy: -70.306
where: short stacking energy: -30.193
Base-Backbone interact. energy: -0.000
local terms energy: -35.106698
where:
bonds (distance) C4'-P energy: -7.736
bonds (distance) P-C4' energy: -7.854
flat angles C4'-P-C4' energy: -8.043
flat angles P-C4'-P energy: -3.712
tors. eta vs tors. theta energy: -7.761
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -98.847074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.847074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.847074 (E_RNA)
where:
Base-Base interactions energy: -66.842
where: short stacking energy: -26.405
Base-Backbone interact. energy: 0.016
local terms energy: -32.021050
where:
bonds (distance) C4'-P energy: -5.633
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -7.419
flat angles P-C4'-P energy: -5.383
tors. eta vs tors. theta energy: -4.506
Dist. restrs. and SS energy: -0.000 (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: 32
Temperature: 1.200000
Total energy: -94.241235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.241235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.276968 (E_RNA)
where:
Base-Base interactions energy: -57.701
where: short stacking energy: -24.575
Base-Backbone interact. energy: -0.737
local terms energy: -35.839653
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.197
flat angles P-C4'-P energy: -4.306
tors. eta vs tors. theta energy: -7.210
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -91.818154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.818154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.837955 (E_RNA)
where:
Base-Base interactions energy: -57.705
where: short stacking energy: -23.023
Base-Backbone interact. energy: -0.071
local terms energy: -34.062054
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -8.339
flat angles C4'-P-C4' energy: -6.626
flat angles P-C4'-P energy: -6.271
tors. eta vs tors. theta energy: -4.732
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -96.623749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.623749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.658835 (E_RNA)
where:
Base-Base interactions energy: -65.062
where: short stacking energy: -25.807
Base-Backbone interact. energy: -0.002
local terms energy: -31.595157
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -7.794
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -2.710
tors. eta vs tors. theta energy: -7.215
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -91.158572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.178232 (E_RNA)
where:
Base-Base interactions energy: -62.337
where: short stacking energy: -28.665
Base-Backbone interact. energy: -0.000
local terms energy: -28.840722
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -6.094
flat angles P-C4'-P energy: -4.895
tors. eta vs tors. theta energy: -3.015
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -106.942845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.942845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.942845 (E_RNA)
where:
Base-Base interactions energy: -73.490
where: short stacking energy: -30.695
Base-Backbone interact. energy: -0.637
local terms energy: -32.815801
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -6.382
flat angles C4'-P-C4' energy: -5.328
flat angles P-C4'-P energy: -5.534
tors. eta vs tors. theta energy: -7.347
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: 1
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -105.272686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.272686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.288929 (E_RNA)
where:
Base-Base interactions energy: -69.025
where: short stacking energy: -28.820
Base-Backbone interact. energy: -0.294
local terms energy: -35.970306
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.262
flat angles P-C4'-P energy: -4.864
tors. eta vs tors. theta energy: -7.024
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -106.812560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.812560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.843155 (E_RNA)
where:
Base-Base interactions energy: -70.141
where: short stacking energy: -29.505
Base-Backbone interact. energy: -0.181
local terms energy: -36.520734
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -6.060
flat angles P-C4'-P energy: -6.639
tors. eta vs tors. theta energy: -8.412
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -101.144950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.144950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.144950 (E_RNA)
where:
Base-Base interactions energy: -71.265
where: short stacking energy: -27.650
Base-Backbone interact. energy: -0.025
local terms energy: -29.855048
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -5.321
flat angles C4'-P-C4' energy: -7.698
flat angles P-C4'-P energy: -2.014
tors. eta vs tors. theta energy: -6.898
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: 5, replica: 6
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -101.383184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.383184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.383184 (E_RNA)
where:
Base-Base interactions energy: -64.578
where: short stacking energy: -24.726
Base-Backbone interact. energy: -0.008
local terms energy: -36.797053
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -8.741
flat angles P-C4'-P energy: -5.630
tors. eta vs tors. theta energy: -6.721
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: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -100.816252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.816252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.859281 (E_RNA)
where:
Base-Base interactions energy: -66.528
where: short stacking energy: -26.365
Base-Backbone interact. energy: -0.963
local terms energy: -33.367735
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -6.618
flat angles C4'-P-C4' energy: -7.521
flat angles P-C4'-P energy: -4.554
tors. eta vs tors. theta energy: -7.396
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -93.943478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.943478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.012221 (E_RNA)
where:
Base-Base interactions energy: -65.299
where: short stacking energy: -24.688
Base-Backbone interact. energy: -0.006
local terms energy: -28.707242
where:
bonds (distance) C4'-P energy: -8.006
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -5.407
flat angles P-C4'-P energy: -1.812
tors. eta vs tors. theta energy: -4.577
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -99.177633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.177633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.318667 (E_RNA)
where:
Base-Base interactions energy: -64.348
where: short stacking energy: -24.151
Base-Backbone interact. energy: -1.302
local terms energy: -33.668690
where:
bonds (distance) C4'-P energy: -5.936
bonds (distance) P-C4' energy: -7.967
flat angles C4'-P-C4' energy: -7.518
flat angles P-C4'-P energy: -4.806
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -99.586421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.586421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.586421 (E_RNA)
where:
Base-Base interactions energy: -69.173
where: short stacking energy: -27.224
Base-Backbone interact. energy: -0.041
local terms energy: -30.372766
where:
bonds (distance) C4'-P energy: -5.506
bonds (distance) P-C4' energy: -5.793
flat angles C4'-P-C4' energy: -7.355
flat angles P-C4'-P energy: -5.080
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: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -88.312566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.652507 (E_RNA)
where:
Base-Base interactions energy: -58.708
where: short stacking energy: -18.086
Base-Backbone interact. energy: -0.129
local terms energy: -29.815863
where:
bonds (distance) C4'-P energy: -4.633
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -4.499
tors. eta vs tors. theta energy: -4.558
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -109.681876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.681876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.681876 (E_RNA)
where:
Base-Base interactions energy: -75.060
where: short stacking energy: -31.892
Base-Backbone interact. energy: -0.080
local terms energy: -34.542159
where:
bonds (distance) C4'-P energy: -7.771
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -8.706
flat angles P-C4'-P energy: -2.121
tors. eta vs tors. theta energy: -7.696
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: 2, replica: 10
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -109.891804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.891804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.895730 (E_RNA)
where:
Base-Base interactions energy: -74.242
where: short stacking energy: -33.113
Base-Backbone interact. energy: -0.741
local terms energy: -34.912771
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.963
flat angles P-C4'-P energy: -3.039
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -106.433927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.433927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.433927 (E_RNA)
where:
Base-Base interactions energy: -73.773
where: short stacking energy: -33.702
Base-Backbone interact. energy: -0.302
local terms energy: -32.359192
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -7.066
flat angles C4'-P-C4' energy: -5.817
flat angles P-C4'-P energy: -3.548
tors. eta vs tors. theta energy: -8.252
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: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -106.056013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.056013 (E_RNA)
where:
Base-Base interactions energy: -68.796
where: short stacking energy: -28.991
Base-Backbone interact. energy: -0.680
local terms energy: -36.580370
where:
bonds (distance) C4'-P energy: -9.368
bonds (distance) P-C4' energy: -7.070
flat angles C4'-P-C4' energy: -7.664
flat angles P-C4'-P energy: -4.881
tors. eta vs tors. theta energy: -7.598
Dist. restrs. and SS energy: 0.000 (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: 34
Temperature: 1.100000
Total energy: -102.950428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.950428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.950428 (E_RNA)
where:
Base-Base interactions energy: -67.972
where: short stacking energy: -29.081
Base-Backbone interact. energy: -1.333
local terms energy: -33.645666
where:
bonds (distance) C4'-P energy: -5.523
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -3.497
tors. eta vs tors. theta energy: -8.420
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: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -102.850315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.850315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.876544 (E_RNA)
where:
Base-Base interactions energy: -68.442
where: short stacking energy: -28.078
Base-Backbone interact. energy: -0.769
local terms energy: -33.665238
where:
bonds (distance) C4'-P energy: -6.276
bonds (distance) P-C4' energy: -7.290
flat angles C4'-P-C4' energy: -6.722
flat angles P-C4'-P energy: -5.796
tors. eta vs tors. theta energy: -7.582
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -97.971168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.971168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.971168 (E_RNA)
where:
Base-Base interactions energy: -65.639
where: short stacking energy: -26.286
Base-Backbone interact. energy: -0.712
local terms energy: -31.620715
where:
bonds (distance) C4'-P energy: -5.033
bonds (distance) P-C4' energy: -6.713
flat angles C4'-P-C4' energy: -4.939
flat angles P-C4'-P energy: -6.994
tors. eta vs tors. theta energy: -7.942
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: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -95.017477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.017477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.106621 (E_RNA)
where:
Base-Base interactions energy: -64.742
where: short stacking energy: -30.111
Base-Backbone interact. energy: -0.302
local terms energy: -30.062142
where:
bonds (distance) C4'-P energy: -4.471
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -6.408
flat angles P-C4'-P energy: -4.332
tors. eta vs tors. theta energy: -5.263
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -99.953792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.953792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.963011 (E_RNA)
where:
Base-Base interactions energy: -67.890
where: short stacking energy: -29.197
Base-Backbone interact. energy: -0.786
local terms energy: -31.286794
where:
bonds (distance) C4'-P energy: -6.773
bonds (distance) P-C4' energy: -6.560
flat angles C4'-P-C4' energy: -5.394
flat angles P-C4'-P energy: -4.645
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -93.735144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.735144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.753696 (E_RNA)
where:
Base-Base interactions energy: -60.083
where: short stacking energy: -21.166
Base-Backbone interact. energy: -0.034
local terms energy: -33.635729
where:
bonds (distance) C4'-P energy: -6.462
bonds (distance) P-C4' energy: -7.601
flat angles C4'-P-C4' energy: -7.754
flat angles P-C4'-P energy: -6.376
tors. eta vs tors. theta energy: -5.443
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -109.884368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.884368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.901200 (E_RNA)
where:
Base-Base interactions energy: -73.157
where: short stacking energy: -32.433
Base-Backbone interact. energy: -0.000
local terms energy: -36.743637
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -5.568
flat angles P-C4'-P energy: -5.576
tors. eta vs tors. theta energy: -8.301
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -106.173926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.173926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.191742 (E_RNA)
where:
Base-Base interactions energy: -66.523
where: short stacking energy: -27.392
Base-Backbone interact. energy: -0.602
local terms energy: -39.066259
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -9.152
flat angles P-C4'-P energy: -3.548
tors. eta vs tors. theta energy: -9.393
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -110.319090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.319090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.319090 (E_RNA)
where:
Base-Base interactions energy: -71.587
where: short stacking energy: -30.200
Base-Backbone interact. energy: -0.280
local terms energy: -38.452056
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -9.238
flat angles P-C4'-P energy: -5.817
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: 4, replica: 9
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -102.680125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.680125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.692166 (E_RNA)
where:
Base-Base interactions energy: -68.663
where: short stacking energy: -30.360
Base-Backbone interact. energy: -1.004
local terms energy: -33.025127
where:
bonds (distance) C4'-P energy: -3.564
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -7.626
flat angles P-C4'-P energy: -7.847
tors. eta vs tors. theta energy: -5.848
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -100.645416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.645416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.645416 (E_RNA)
where:
Base-Base interactions energy: -66.397
where: short stacking energy: -26.311
Base-Backbone interact. energy: -0.151
local terms energy: -34.098022
where:
bonds (distance) C4'-P energy: -5.063
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.848
flat angles P-C4'-P energy: -4.716
tors. eta vs tors. theta energy: -6.889
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: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -101.662764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.662764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.662764 (E_RNA)
where:
Base-Base interactions energy: -68.342
where: short stacking energy: -28.359
Base-Backbone interact. energy: -0.000
local terms energy: -33.320501
where:
bonds (distance) C4'-P energy: -6.859
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.925
flat angles P-C4'-P energy: -3.779
tors. eta vs tors. theta energy: -7.744
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: 7, replica: 6
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -101.710526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.710526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.077074 (E_RNA)
where:
Base-Base interactions energy: -67.522
where: short stacking energy: -30.606
Base-Backbone interact. energy: -0.305
local terms energy: -34.250812
where:
bonds (distance) C4'-P energy: -6.186
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -7.814
flat angles P-C4'-P energy: -5.205
tors. eta vs tors. theta energy: -6.453
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -97.066885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.066885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.140846 (E_RNA)
where:
Base-Base interactions energy: -69.839
where: short stacking energy: -27.736
Base-Backbone interact. energy: -0.000
local terms energy: -27.300969
where:
bonds (distance) C4'-P energy: -5.576
bonds (distance) P-C4' energy: -4.555
flat angles C4'-P-C4' energy: -5.308
flat angles P-C4'-P energy: -3.180
tors. eta vs tors. theta energy: -8.682
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -92.276632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.276632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.390232 (E_RNA)
where:
Base-Base interactions energy: -65.258
where: short stacking energy: -24.071
Base-Backbone interact. energy: -0.734
local terms energy: -26.397870
where:
bonds (distance) C4'-P energy: -4.934
bonds (distance) P-C4' energy: -5.918
flat angles C4'-P-C4' energy: -5.381
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -5.089
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -96.129967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.129967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.184485 (E_RNA)
where:
Base-Base interactions energy: -65.814
where: short stacking energy: -25.313
Base-Backbone interact. energy: -0.085
local terms energy: -30.285327
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -6.145
flat angles P-C4'-P energy: -5.065
tors. eta vs tors. theta energy: -4.338
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -107.301753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.301753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.325101 (E_RNA)
where:
Base-Base interactions energy: -70.430
where: short stacking energy: -31.176
Base-Backbone interact. energy: -0.301
local terms energy: -36.594169
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -6.803
flat angles P-C4'-P energy: -4.931
tors. eta vs tors. theta energy: -7.203
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -106.814651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.814651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.814651 (E_RNA)
where:
Base-Base interactions energy: -71.978
where: short stacking energy: -30.403
Base-Backbone interact. energy: -0.032
local terms energy: -34.804722
where:
bonds (distance) C4'-P energy: -6.297
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -6.235
flat angles P-C4'-P energy: -5.208
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: 3, replica: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -103.191723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.191723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.191723 (E_RNA)
where:
Base-Base interactions energy: -66.518
where: short stacking energy: -28.017
Base-Backbone interact. energy: -0.007
local terms energy: -36.666636
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -7.767
flat angles P-C4'-P energy: -6.864
tors. eta vs tors. theta energy: -6.272
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: 4, replica: 8
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -103.953498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.987396 (E_RNA)
where:
Base-Base interactions energy: -66.843
where: short stacking energy: -28.453
Base-Backbone interact. energy: -0.963
local terms energy: -36.181822
where:
bonds (distance) C4'-P energy: -5.576
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -8.590
flat angles P-C4'-P energy: -4.102
tors. eta vs tors. theta energy: -8.575
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -102.220334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.220334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.273521 (E_RNA)
where:
Base-Base interactions energy: -65.116
where: short stacking energy: -25.047
Base-Backbone interact. energy: -0.381
local terms energy: -36.776112
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -9.032
flat angles C4'-P-C4' energy: -9.223
flat angles P-C4'-P energy: -3.045
tors. eta vs tors. theta energy: -8.802
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -104.614765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.614765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.619032 (E_RNA)
where:
Base-Base interactions energy: -69.943
where: short stacking energy: -30.137
Base-Backbone interact. energy: -0.432
local terms energy: -34.244064
where:
bonds (distance) C4'-P energy: -6.785
bonds (distance) P-C4' energy: -6.026
flat angles C4'-P-C4' energy: -7.881
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -8.024
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -100.229496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.229496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.229496 (E_RNA)
where:
Base-Base interactions energy: -68.086
where: short stacking energy: -27.919
Base-Backbone interact. energy: -0.006
local terms energy: -32.137102
where:
bonds (distance) C4'-P energy: -6.666
bonds (distance) P-C4' energy: -7.757
flat angles C4'-P-C4' energy: -6.938
flat angles P-C4'-P energy: -4.641
tors. eta vs tors. theta energy: -6.136
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: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -96.717335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.717335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.717335 (E_RNA)
where:
Base-Base interactions energy: -62.491
where: short stacking energy: -25.359
Base-Backbone interact. energy: -1.836
local terms energy: -32.390105
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -3.601
flat angles P-C4'-P energy: -3.420
tors. eta vs tors. theta energy: -7.609
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: 9, replica: 3
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -91.394021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.394021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.400167 (E_RNA)
where:
Base-Base interactions energy: -58.490
where: short stacking energy: -25.279
Base-Backbone interact. energy: -0.412
local terms energy: -32.497857
where:
bonds (distance) C4'-P energy: -6.623
bonds (distance) P-C4' energy: -6.917
flat angles C4'-P-C4' energy: -5.901
flat angles P-C4'-P energy: -5.773
tors. eta vs tors. theta energy: -7.284
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -92.391316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.391316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.534057 (E_RNA)
where:
Base-Base interactions energy: -60.804
where: short stacking energy: -29.557
Base-Backbone interact. energy: -0.873
local terms energy: -30.857681
where:
bonds (distance) C4'-P energy: -7.427
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -4.705
flat angles P-C4'-P energy: -5.235
tors. eta vs tors. theta energy: -6.623
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -109.784220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.784220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.784220 (E_RNA)
where:
Base-Base interactions energy: -69.881
where: short stacking energy: -30.597
Base-Backbone interact. energy: -1.707
local terms energy: -38.195514
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.172
flat angles P-C4'-P energy: -6.709
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: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -104.311290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.311290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.343229 (E_RNA)
where:
Base-Base interactions energy: -70.375
where: short stacking energy: -29.308
Base-Backbone interact. energy: -1.129
local terms energy: -32.839156
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -6.397
tors. eta vs tors. theta energy: -5.689
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -104.231831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.231831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.340862 (E_RNA)
where:
Base-Base interactions energy: -66.583
where: short stacking energy: -27.861
Base-Backbone interact. energy: -0.000
local terms energy: -37.757278
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.638
flat angles P-C4'-P energy: -4.066
tors. eta vs tors. theta energy: -7.714
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -98.062756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.062756 (E_RNA)
where:
Base-Base interactions energy: -67.567
where: short stacking energy: -26.307
Base-Backbone interact. energy: -1.158
local terms energy: -29.338417
where:
bonds (distance) C4'-P energy: -5.962
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -5.730
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -4.551
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: 8
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -99.889739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.889739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.988117 (E_RNA)
where:
Base-Base interactions energy: -66.574
where: short stacking energy: -26.623
Base-Backbone interact. energy: -0.138
local terms energy: -33.276340
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -4.127
flat angles C4'-P-C4' energy: -7.310
flat angles P-C4'-P energy: -6.272
tors. eta vs tors. theta energy: -7.519
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -99.349669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.349669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.496551 (E_RNA)
where:
Base-Base interactions energy: -68.227
where: short stacking energy: -30.211
Base-Backbone interact. energy: 1.623
local terms energy: -32.891882
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -5.720
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -7.796
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -96.342468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.342468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.521067 (E_RNA)
where:
Base-Base interactions energy: -61.066
where: short stacking energy: -25.445
Base-Backbone interact. energy: -0.362
local terms energy: -35.093296
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -8.759
flat angles P-C4'-P energy: -4.264
tors. eta vs tors. theta energy: -6.100
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -94.698451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.698451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.790180 (E_RNA)
where:
Base-Base interactions energy: -63.636
where: short stacking energy: -24.985
Base-Backbone interact. energy: -0.636
local terms energy: -30.518685
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -3.833
flat angles C4'-P-C4' energy: -8.177
flat angles P-C4'-P energy: -2.245
tors. eta vs tors. theta energy: -8.845
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -57.927285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.927285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -61.203778 (E_RNA)
where:
Base-Base interactions energy: -29.610
where: short stacking energy: -14.037
Base-Backbone interact. energy: -0.067
local terms energy: -31.527241
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.457
flat angles P-C4'-P energy: -5.173
tors. eta vs tors. theta energy: -1.433
Dist. restrs. and SS energy: 3.276 (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: 37
Temperature: 1.350000
Total energy: -93.189439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.189439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.216850 (E_RNA)
where:
Base-Base interactions energy: -60.402
where: short stacking energy: -20.693
Base-Backbone interact. energy: -0.025
local terms energy: -32.789631
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -5.145
tors. eta vs tors. theta energy: -4.195
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -104.824629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.824629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.031926 (E_RNA)
where:
Base-Base interactions energy: -71.810
where: short stacking energy: -30.822
Base-Backbone interact. energy: -0.076
local terms energy: -33.146131
where:
bonds (distance) C4'-P energy: -5.399
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -6.748
flat angles P-C4'-P energy: -4.689
tors. eta vs tors. theta energy: -7.247
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -107.292343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.292343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.331172 (E_RNA)
where:
Base-Base interactions energy: -72.900
where: short stacking energy: -32.823
Base-Backbone interact. energy: -0.000
local terms energy: -34.430721
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -8.010
flat angles C4'-P-C4' energy: -7.471
flat angles P-C4'-P energy: -3.250
tors. eta vs tors. theta energy: -7.652
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -105.226064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.226064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.226064 (E_RNA)
where:
Base-Base interactions energy: -68.491
where: short stacking energy: -27.774
Base-Backbone interact. energy: -0.014
local terms energy: -36.720944
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.684
flat angles C4'-P-C4' energy: -8.374
flat angles P-C4'-P energy: -3.579
tors. eta vs tors. theta energy: -9.611
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: 4, replica: 2
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -104.913727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.913727 (E_RNA)
where:
Base-Base interactions energy: -70.441
where: short stacking energy: -28.067
Base-Backbone interact. energy: -0.357
local terms energy: -34.115907
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -7.414
flat angles P-C4'-P energy: -5.731
tors. eta vs tors. theta energy: -6.016
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: 5, replica: 5
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -105.153154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.153154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.153154 (E_RNA)
where:
Base-Base interactions energy: -71.244
where: short stacking energy: -29.703
Base-Backbone interact. energy: -1.655
local terms energy: -32.253704
where:
bonds (distance) C4'-P energy: -8.308
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -5.907
flat angles P-C4'-P energy: -4.693
tors. eta vs tors. theta energy: -6.243
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: 6, replica: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -97.690026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.690026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.783169 (E_RNA)
where:
Base-Base interactions energy: -66.841
where: short stacking energy: -26.811
Base-Backbone interact. energy: -0.897
local terms energy: -30.045817
where:
bonds (distance) C4'-P energy: -7.374
bonds (distance) P-C4' energy: -5.051
flat angles C4'-P-C4' energy: -3.184
flat angles P-C4'-P energy: -5.086
tors. eta vs tors. theta energy: -9.351
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -98.297545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.297545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.300030 (E_RNA)
where:
Base-Base interactions energy: -65.951
where: short stacking energy: -24.784
Base-Backbone interact. energy: -0.645
local terms energy: -31.704095
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -4.031
flat angles C4'-P-C4' energy: -8.230
flat angles P-C4'-P energy: -5.139
tors. eta vs tors. theta energy: -6.281
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -95.870198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.870198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.870488 (E_RNA)
where:
Base-Base interactions energy: -66.322
where: short stacking energy: -29.590
Base-Backbone interact. energy: -0.002
local terms energy: -29.547128
where:
bonds (distance) C4'-P energy: -3.514
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -8.131
flat angles P-C4'-P energy: 0.298
tors. eta vs tors. theta energy: -8.862
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: 9, replica: 4
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -88.997381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.029321 (E_RNA)
where:
Base-Base interactions energy: -62.309
where: short stacking energy: -22.482
Base-Backbone interact. energy: -0.410
local terms energy: -26.310491
where:
bonds (distance) C4'-P energy: -5.530
bonds (distance) P-C4' energy: -6.443
flat angles C4'-P-C4' energy: -5.663
flat angles P-C4'-P energy: -4.082
tors. eta vs tors. theta energy: -4.593
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -78.791423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.791423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.849990 (E_RNA)
where:
Base-Base interactions energy: -52.890
where: short stacking energy: -17.909
Base-Backbone interact. energy: 0.688
local terms energy: -26.648519
where:
bonds (distance) C4'-P energy: -6.937
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -8.288
flat angles P-C4'-P energy: -2.241
tors. eta vs tors. theta energy: -1.694
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -107.538922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.538922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.678425 (E_RNA)
where:
Base-Base interactions energy: -73.555
where: short stacking energy: -29.023
Base-Backbone interact. energy: -0.801
local terms energy: -33.322829
where:
bonds (distance) C4'-P energy: -6.867
bonds (distance) P-C4' energy: -7.661
flat angles C4'-P-C4' energy: -6.741
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -7.259
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -106.457280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.457280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.527647 (E_RNA)
where:
Base-Base interactions energy: -69.714
where: short stacking energy: -28.879
Base-Backbone interact. energy: -0.029
local terms energy: -36.784822
where:
bonds (distance) C4'-P energy: -7.381
bonds (distance) P-C4' energy: -7.306
flat angles C4'-P-C4' energy: -7.296
flat angles P-C4'-P energy: -6.927
tors. eta vs tors. theta energy: -7.874
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -100.279286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.279286 (E_RNA)
where:
Base-Base interactions energy: -68.417
where: short stacking energy: -26.868
Base-Backbone interact. energy: -0.870
local terms energy: -30.992890
where:
bonds (distance) C4'-P energy: -3.300
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -6.941
flat angles P-C4'-P energy: -4.602
tors. eta vs tors. theta energy: -7.535
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: 4, replica: 5
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -102.285014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.285014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.310292 (E_RNA)
where:
Base-Base interactions energy: -71.385
where: short stacking energy: -30.830
Base-Backbone interact. energy: -0.880
local terms energy: -30.044965
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -4.270
flat angles C4'-P-C4' energy: -6.226
flat angles P-C4'-P energy: -4.365
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -103.238175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.238175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.256648 (E_RNA)
where:
Base-Base interactions energy: -74.328
where: short stacking energy: -30.589
Base-Backbone interact. energy: 0.136
local terms energy: -29.064910
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -4.918
flat angles P-C4'-P energy: -3.157
tors. eta vs tors. theta energy: -5.531
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -101.614767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.614767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.614767 (E_RNA)
where:
Base-Base interactions energy: -66.494
where: short stacking energy: -28.954
Base-Backbone interact. energy: -0.163
local terms energy: -34.958185
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -8.913
flat angles P-C4'-P energy: -1.404
tors. eta vs tors. theta energy: -8.317
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: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -94.182878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.182878 (E_RNA)
where:
Base-Base interactions energy: -60.913
where: short stacking energy: -23.127
Base-Backbone interact. energy: -0.570
local terms energy: -32.699746
where:
bonds (distance) C4'-P energy: -6.511
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -5.769
flat angles P-C4'-P energy: -6.858
tors. eta vs tors. theta energy: -5.257
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: 4
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -99.201909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.201909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.201909 (E_RNA)
where:
Base-Base interactions energy: -63.209
where: short stacking energy: -22.893
Base-Backbone interact. energy: -0.132
local terms energy: -35.860878
where:
bonds (distance) C4'-P energy: -5.074
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.541
flat angles P-C4'-P energy: -6.316
tors. eta vs tors. theta energy: -8.032
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: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -97.837234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.837234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.846566 (E_RNA)
where:
Base-Base interactions energy: -60.211
where: short stacking energy: -25.529
Base-Backbone interact. energy: -0.019
local terms energy: -37.615906
where:
bonds (distance) C4'-P energy: -6.059
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -9.040
flat angles P-C4'-P energy: -6.750
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -89.531918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.531918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.890430 (E_RNA)
where:
Base-Base interactions energy: -61.130
where: short stacking energy: -21.419
Base-Backbone interact. energy: 0.103
local terms energy: -28.863072
where:
bonds (distance) C4'-P energy: -6.859
bonds (distance) P-C4' energy: -5.224
flat angles C4'-P-C4' energy: -7.467
flat angles P-C4'-P energy: -2.893
tors. eta vs tors. theta energy: -6.420
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -103.893839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.893839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.903875 (E_RNA)
where:
Base-Base interactions energy: -67.576
where: short stacking energy: -30.024
Base-Backbone interact. energy: -0.004
local terms energy: -36.323284
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -6.418
flat angles C4'-P-C4' energy: -9.001
flat angles P-C4'-P energy: -5.502
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -107.550832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.550832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.557975 (E_RNA)
where:
Base-Base interactions energy: -71.438
where: short stacking energy: -25.761
Base-Backbone interact. energy: -0.010
local terms energy: -36.110658
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.889
flat angles C4'-P-C4' energy: -7.810
flat angles P-C4'-P energy: -2.456
tors. eta vs tors. theta energy: -9.275
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -108.752646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.759278 (E_RNA)
where:
Base-Base interactions energy: -72.821
where: short stacking energy: -30.697
Base-Backbone interact. energy: -1.306
local terms energy: -34.632220
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -6.143
flat angles C4'-P-C4' energy: -7.216
flat angles P-C4'-P energy: -7.148
tors. eta vs tors. theta energy: -7.444
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -103.806132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.806132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.897643 (E_RNA)
where:
Base-Base interactions energy: -69.002
where: short stacking energy: -27.326
Base-Backbone interact. energy: -0.577
local terms energy: -34.318707
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -5.837
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -3.513
tors. eta vs tors. theta energy: -9.806
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -104.477631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.477631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.504380 (E_RNA)
where:
Base-Base interactions energy: -69.132
where: short stacking energy: -28.177
Base-Backbone interact. energy: -0.001
local terms energy: -35.371542
where:
bonds (distance) C4'-P energy: -6.764
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -6.470
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -7.967
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -101.068266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.068266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.068266 (E_RNA)
where:
Base-Base interactions energy: -68.609
where: short stacking energy: -28.748
Base-Backbone interact. energy: -0.157
local terms energy: -32.301995
where:
bonds (distance) C4'-P energy: -4.943
bonds (distance) P-C4' energy: -6.628
flat angles C4'-P-C4' energy: -7.615
flat angles P-C4'-P energy: -5.761
tors. eta vs tors. theta energy: -7.355
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: 7, replica: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -100.676606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.676606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.706919 (E_RNA)
where:
Base-Base interactions energy: -68.947
where: short stacking energy: -31.447
Base-Backbone interact. energy: 0.950
local terms energy: -32.709563
where:
bonds (distance) C4'-P energy: -4.580
bonds (distance) P-C4' energy: -8.084
flat angles C4'-P-C4' energy: -6.048
flat angles P-C4'-P energy: -5.628
tors. eta vs tors. theta energy: -8.370
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -90.883140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.883140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.913125 (E_RNA)
where:
Base-Base interactions energy: -60.670
where: short stacking energy: -22.750
Base-Backbone interact. energy: -0.006
local terms energy: -30.237467
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -4.426
flat angles P-C4'-P energy: -3.699
tors. eta vs tors. theta energy: -6.776
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -91.375633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.375633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.396516 (E_RNA)
where:
Base-Base interactions energy: -54.620
where: short stacking energy: -17.349
Base-Backbone interact. energy: -0.589
local terms energy: -36.187455
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -6.238
flat angles P-C4'-P energy: -5.956
tors. eta vs tors. theta energy: -7.687
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -73.500585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.500585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.448416 (E_RNA)
where:
Base-Base interactions energy: -45.508
where: short stacking energy: -15.664
Base-Backbone interact. energy: -1.436
local terms energy: -27.504489
where:
bonds (distance) C4'-P energy: -5.608
bonds (distance) P-C4' energy: -8.650
flat angles C4'-P-C4' energy: -6.695
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -2.040
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -105.352752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.352752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.497912 (E_RNA)
where:
Base-Base interactions energy: -69.135
where: short stacking energy: -29.678
Base-Backbone interact. energy: -1.210
local terms energy: -35.152659
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -6.843
flat angles C4'-P-C4' energy: -8.905
flat angles P-C4'-P energy: -4.971
tors. eta vs tors. theta energy: -6.792
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -104.579805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.579805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.579805 (E_RNA)
where:
Base-Base interactions energy: -63.459
where: short stacking energy: -26.135
Base-Backbone interact. energy: -0.020
local terms energy: -41.100828
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -9.670
flat angles P-C4'-P energy: -6.924
tors. eta vs tors. theta energy: -7.109
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -105.935511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.935511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.018178 (E_RNA)
where:
Base-Base interactions energy: -70.198
where: short stacking energy: -29.590
Base-Backbone interact. energy: -1.413
local terms energy: -34.407205
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -6.818
flat angles C4'-P-C4' energy: -8.635
flat angles P-C4'-P energy: -3.625
tors. eta vs tors. theta energy: -6.909
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -100.277412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.277412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.316705 (E_RNA)
where:
Base-Base interactions energy: -67.196
where: short stacking energy: -26.215
Base-Backbone interact. energy: -0.038
local terms energy: -33.082808
where:
bonds (distance) C4'-P energy: -5.954
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -7.045
flat angles P-C4'-P energy: -4.770
tors. eta vs tors. theta energy: -8.407
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -100.100385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.100385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.100385 (E_RNA)
where:
Base-Base interactions energy: -65.469
where: short stacking energy: -27.684
Base-Backbone interact. energy: -0.898
local terms energy: -33.733712
where:
bonds (distance) C4'-P energy: -6.380
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -7.308
flat angles P-C4'-P energy: -3.047
tors. eta vs tors. theta energy: -8.166
Dist. restrs. and SS energy: 0.000 (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: 41
Temperature: 1.150000
Total energy: -98.994165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.994165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.139833 (E_RNA)
where:
Base-Base interactions energy: -70.001
where: short stacking energy: -30.174
Base-Backbone interact. energy: -0.217
local terms energy: -28.922651
where:
bonds (distance) C4'-P energy: -8.867
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -4.022
flat angles P-C4'-P energy: -4.174
tors. eta vs tors. theta energy: -5.809
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -95.532658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.532658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.549834 (E_RNA)
where:
Base-Base interactions energy: -64.153
where: short stacking energy: -24.120
Base-Backbone interact. energy: 0.088
local terms energy: -31.484587
where:
bonds (distance) C4'-P energy: -5.717
bonds (distance) P-C4' energy: -5.664
flat angles C4'-P-C4' energy: -8.819
flat angles P-C4'-P energy: -5.507
tors. eta vs tors. theta energy: -5.777
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -93.951190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.951190 (E_RNA)
where:
Base-Base interactions energy: -64.656
where: short stacking energy: -25.026
Base-Backbone interact. energy: -0.290
local terms energy: -29.005361
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -4.562
flat angles P-C4'-P energy: -3.256
tors. eta vs tors. theta energy: -4.972
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: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -98.542421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.542421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.571243 (E_RNA)
where:
Base-Base interactions energy: -70.442
where: short stacking energy: -28.192
Base-Backbone interact. energy: -0.042
local terms energy: -28.086879
where:
bonds (distance) C4'-P energy: -3.560
bonds (distance) P-C4' energy: -4.840
flat angles C4'-P-C4' energy: -5.572
flat angles P-C4'-P energy: -5.236
tors. eta vs tors. theta energy: -8.880
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -92.792763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.792763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.825085 (E_RNA)
where:
Base-Base interactions energy: -60.057
where: short stacking energy: -23.095
Base-Backbone interact. energy: -0.196
local terms energy: -32.572880
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -6.741
flat angles C4'-P-C4' energy: -7.400
flat angles P-C4'-P energy: -4.555
tors. eta vs tors. theta energy: -5.801
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -110.950785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.980364 (E_RNA)
where:
Base-Base interactions energy: -73.866
where: short stacking energy: -31.893
Base-Backbone interact. energy: -0.057
local terms energy: -37.056740
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -5.904
flat angles P-C4'-P energy: -4.729
tors. eta vs tors. theta energy: -8.226
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -102.964381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.964381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.964381 (E_RNA)
where:
Base-Base interactions energy: -68.569
where: short stacking energy: -27.537
Base-Backbone interact. energy: -0.146
local terms energy: -34.249052
where:
bonds (distance) C4'-P energy: -7.497
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -8.569
flat angles P-C4'-P energy: -2.862
tors. eta vs tors. theta energy: -5.500
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: 7
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -106.291867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.291867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.291867 (E_RNA)
where:
Base-Base interactions energy: -69.153
where: short stacking energy: -27.873
Base-Backbone interact. energy: 0.182
local terms energy: -37.320233
where:
bonds (distance) C4'-P energy: -6.679
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -6.930
flat angles P-C4'-P energy: -7.507
tors. eta vs tors. theta energy: -8.015
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: 4, replica: 9
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -106.269422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.269422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.269422 (E_RNA)
where:
Base-Base interactions energy: -69.137
where: short stacking energy: -31.081
Base-Backbone interact. energy: -0.757
local terms energy: -36.375816
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -9.517
flat angles P-C4'-P energy: -5.015
tors. eta vs tors. theta energy: -6.133
Dist. restrs. and SS energy: 0.000 (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: 42
Temperature: 1.100000
Total energy: -103.761520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.761520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.761520 (E_RNA)
where:
Base-Base interactions energy: -72.682
where: short stacking energy: -29.158
Base-Backbone interact. energy: 1.148
local terms energy: -32.228285
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -1.657
flat angles P-C4'-P energy: -6.965
tors. eta vs tors. theta energy: -8.244
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: 6, replica: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -100.614731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.614731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.651749 (E_RNA)
where:
Base-Base interactions energy: -65.838
where: short stacking energy: -22.349
Base-Backbone interact. energy: -0.070
local terms energy: -34.743972
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.796
flat angles C4'-P-C4' energy: -7.707
flat angles P-C4'-P energy: -3.718
tors. eta vs tors. theta energy: -7.262
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -96.527469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.607335 (E_RNA)
where:
Base-Base interactions energy: -61.463
where: short stacking energy: -23.999
Base-Backbone interact. energy: -0.003
local terms energy: -35.142057
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -7.503
flat angles C4'-P-C4' energy: -6.920
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -8.787
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -94.961696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.961696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.192414 (E_RNA)
where:
Base-Base interactions energy: -62.866
where: short stacking energy: -25.379
Base-Backbone interact. energy: -0.280
local terms energy: -32.046340
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -6.454
flat angles C4'-P-C4' energy: -7.812
flat angles P-C4'-P energy: -4.442
tors. eta vs tors. theta energy: -5.875
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -72.484874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.484874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.392993 (E_RNA)
where:
Base-Base interactions energy: -46.726
where: short stacking energy: -17.638
Base-Backbone interact. energy: -0.596
local terms energy: -26.070945
where:
bonds (distance) C4'-P energy: -6.524
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -6.146
flat angles P-C4'-P energy: -6.210
tors. eta vs tors. theta energy: 1.207
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -89.278105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.278105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.281632 (E_RNA)
where:
Base-Base interactions energy: -60.390
where: short stacking energy: -22.606
Base-Backbone interact. energy: -0.148
local terms energy: -28.744455
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -6.474
flat angles C4'-P-C4' energy: -6.634
flat angles P-C4'-P energy: -5.208
tors. eta vs tors. theta energy: -3.114
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -110.688698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.688698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.688698 (E_RNA)
where:
Base-Base interactions energy: -71.845
where: short stacking energy: -31.532
Base-Backbone interact. energy: -1.155
local terms energy: -37.689233
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -8.497
flat angles P-C4'-P energy: -5.416
tors. eta vs tors. theta energy: -7.708
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: 2, replica: 7
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -103.416183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.416183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.416183 (E_RNA)
where:
Base-Base interactions energy: -67.504
where: short stacking energy: -25.668
Base-Backbone interact. energy: -0.987
local terms energy: -34.925310
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.401
flat angles P-C4'-P energy: -3.969
tors. eta vs tors. theta energy: -6.626
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: 3, replica: 10
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -104.494494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.494494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.508304 (E_RNA)
where:
Base-Base interactions energy: -67.603
where: short stacking energy: -28.661
Base-Backbone interact. energy: -0.019
local terms energy: -36.886691
where:
bonds (distance) C4'-P energy: -7.323
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -7.156
flat angles P-C4'-P energy: -5.906
tors. eta vs tors. theta energy: -8.880
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -101.522216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.522216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.558473 (E_RNA)
where:
Base-Base interactions energy: -66.200
where: short stacking energy: -24.867
Base-Backbone interact. energy: -1.598
local terms energy: -33.760484
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -4.277
flat angles P-C4'-P energy: -5.819
tors. eta vs tors. theta energy: -8.274
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -102.510370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.510370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.545213 (E_RNA)
where:
Base-Base interactions energy: -71.969
where: short stacking energy: -28.177
Base-Backbone interact. energy: -0.009
local terms energy: -30.567956
where:
bonds (distance) C4'-P energy: -5.390
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -6.047
flat angles P-C4'-P energy: -2.714
tors. eta vs tors. theta energy: -7.065
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -101.686587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.862705 (E_RNA)
where:
Base-Base interactions energy: -67.691
where: short stacking energy: -30.612
Base-Backbone interact. energy: -0.161
local terms energy: -34.010778
where:
bonds (distance) C4'-P energy: -6.565
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.699
flat angles P-C4'-P energy: -2.717
tors. eta vs tors. theta energy: -6.734
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -92.034846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.034846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.034846 (E_RNA)
where:
Base-Base interactions energy: -63.262
where: short stacking energy: -20.546
Base-Backbone interact. energy: -0.118
local terms energy: -28.654780
where:
bonds (distance) C4'-P energy: -3.034
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.115
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -4.097
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: 8, replica: 3
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -90.504842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.504842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.046471 (E_RNA)
where:
Base-Base interactions energy: -59.196
where: short stacking energy: -25.428
Base-Backbone interact. energy: -0.757
local terms energy: -31.093557
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -7.414
flat angles P-C4'-P energy: -1.581
tors. eta vs tors. theta energy: -6.468
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -99.452591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.452591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.511386 (E_RNA)
where:
Base-Base interactions energy: -63.295
where: short stacking energy: -22.775
Base-Backbone interact. energy: -1.092
local terms energy: -35.124357
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -8.040
flat angles P-C4'-P energy: -4.817
tors. eta vs tors. theta energy: -5.642
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -94.183803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.183803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.183803 (E_RNA)
where:
Base-Base interactions energy: -60.088
where: short stacking energy: -24.372
Base-Backbone interact. energy: -0.048
local terms energy: -34.047815
where:
bonds (distance) C4'-P energy: -5.158
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: -2.813
tors. eta vs tors. theta energy: -9.279
Dist. restrs. and SS energy: 0.000 (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: 44
Temperature: 0.900000
Total energy: -109.189816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.189816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.189816 (E_RNA)
where:
Base-Base interactions energy: -73.339
where: short stacking energy: -27.567
Base-Backbone interact. energy: -0.064
local terms energy: -35.787637
where:
bonds (distance) C4'-P energy: -7.878
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -4.746
tors. eta vs tors. theta energy: -6.412
Dist. restrs. and SS energy: 0.000 (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: 44
Temperature: 0.950000
Total energy: -108.486267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.486267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.486267 (E_RNA)
where:
Base-Base interactions energy: -70.095
where: short stacking energy: -29.428
Base-Backbone interact. energy: -0.140
local terms energy: -38.251512
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -8.422
flat angles P-C4'-P energy: -4.533
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: 3, replica: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -103.328179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.328179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.328179 (E_RNA)
where:
Base-Base interactions energy: -66.915
where: short stacking energy: -25.734
Base-Backbone interact. energy: -0.017
local terms energy: -36.396757
where:
bonds (distance) C4'-P energy: -6.488
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -6.952
flat angles P-C4'-P energy: -5.489
tors. eta vs tors. theta energy: -9.272
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: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -108.111353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.119074 (E_RNA)
where:
Base-Base interactions energy: -69.186
where: short stacking energy: -26.686
Base-Backbone interact. energy: -1.665
local terms energy: -37.267746
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -6.209
flat angles C4'-P-C4' energy: -7.405
flat angles P-C4'-P energy: -6.122
tors. eta vs tors. theta energy: -9.091
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -101.872335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.872335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.921840 (E_RNA)
where:
Base-Base interactions energy: -65.021
where: short stacking energy: -28.689
Base-Backbone interact. energy: -0.005
local terms energy: -36.895879
where:
bonds (distance) C4'-P energy: -6.603
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -9.199
flat angles P-C4'-P energy: -4.455
tors. eta vs tors. theta energy: -8.238
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -99.325088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.325088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.386176 (E_RNA)
where:
Base-Base interactions energy: -62.420
where: short stacking energy: -26.898
Base-Backbone interact. energy: -0.296
local terms energy: -36.670509
where:
bonds (distance) C4'-P energy: -6.943
bonds (distance) P-C4' energy: -7.037
flat angles C4'-P-C4' energy: -8.440
flat angles P-C4'-P energy: -6.972
tors. eta vs tors. theta energy: -7.278
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -95.357895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.357895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.357895 (E_RNA)
where:
Base-Base interactions energy: -64.796
where: short stacking energy: -25.480
Base-Backbone interact. energy: -0.726
local terms energy: -29.835668
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -5.454
flat angles P-C4'-P energy: -5.033
tors. eta vs tors. theta energy: -3.739
Dist. restrs. and SS energy: 0.000 (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: 44
Temperature: 1.250000
Total energy: -97.739447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.739447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.739447 (E_RNA)
where:
Base-Base interactions energy: -65.378
where: short stacking energy: -27.562
Base-Backbone interact. energy: -0.008
local terms energy: -32.353688
where:
bonds (distance) C4'-P energy: -4.848
bonds (distance) P-C4' energy: -7.296
flat angles C4'-P-C4' energy: -9.042
flat angles P-C4'-P energy: -4.049
tors. eta vs tors. theta energy: -7.119
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: 9, replica: 8
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -100.665076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.665076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.784295 (E_RNA)
where:
Base-Base interactions energy: -62.891
where: short stacking energy: -23.477
Base-Backbone interact. energy: -0.001
local terms energy: -37.892224
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.677
flat angles C4'-P-C4' energy: -8.426
flat angles P-C4'-P energy: -4.871
tors. eta vs tors. theta energy: -8.693
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -81.954622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.954622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.244322 (E_RNA)
where:
Base-Base interactions energy: -54.609
where: short stacking energy: -23.557
Base-Backbone interact. energy: -0.248
local terms energy: -27.387691
where:
bonds (distance) C4'-P energy: -4.250
bonds (distance) P-C4' energy: -6.498
flat angles C4'-P-C4' energy: -4.705
flat angles P-C4'-P energy: -5.259
tors. eta vs tors. theta energy: -6.675
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -108.300941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.300941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.300941 (E_RNA)
where:
Base-Base interactions energy: -72.748
where: short stacking energy: -29.933
Base-Backbone interact. energy: -0.001
local terms energy: -35.552490
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -8.100
flat angles C4'-P-C4' energy: -6.277
flat angles P-C4'-P energy: -5.975
tors. eta vs tors. theta energy: -7.799
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -109.501508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.501508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.501508 (E_RNA)
where:
Base-Base interactions energy: -73.075
where: short stacking energy: -31.596
Base-Backbone interact. energy: -0.000
local terms energy: -36.426166
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -7.850
flat angles P-C4'-P energy: -5.132
tors. eta vs tors. theta energy: -7.227
Dist. restrs. and SS energy: 0.000 (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: 45
Temperature: 1.000000
Total energy: -101.646724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.652903 (E_RNA)
where:
Base-Base interactions energy: -67.266
where: short stacking energy: -25.141
Base-Backbone interact. energy: -0.431
local terms energy: -33.955639
where:
bonds (distance) C4'-P energy: -7.013
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -7.460
flat angles P-C4'-P energy: -4.871
tors. eta vs tors. theta energy: -7.261
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -102.766361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.766361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.967097 (E_RNA)
where:
Base-Base interactions energy: -68.788
where: short stacking energy: -28.543
Base-Backbone interact. energy: -0.000
local terms energy: -34.178893
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.233
flat angles P-C4'-P energy: -3.209
tors. eta vs tors. theta energy: -5.615
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -107.525180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.549763 (E_RNA)
where:
Base-Base interactions energy: -69.421
where: short stacking energy: -30.078
Base-Backbone interact. energy: -0.943
local terms energy: -37.185192
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -8.482
flat angles P-C4'-P energy: -4.863
tors. eta vs tors. theta energy: -7.576
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -100.102953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.102953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.214961 (E_RNA)
where:
Base-Base interactions energy: -66.824
where: short stacking energy: -30.862
Base-Backbone interact. energy: -1.036
local terms energy: -32.355065
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -6.003
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -6.067
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -99.784761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.784761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.796610 (E_RNA)
where:
Base-Base interactions energy: -65.424
where: short stacking energy: -22.012
Base-Backbone interact. energy: -0.020
local terms energy: -34.351652
where:
bonds (distance) C4'-P energy: -3.987
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -8.315
flat angles P-C4'-P energy: -6.377
tors. eta vs tors. theta energy: -6.110
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -99.115886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.115886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.170741 (E_RNA)
where:
Base-Base interactions energy: -66.433
where: short stacking energy: -25.237
Base-Backbone interact. energy: -0.905
local terms energy: -31.832484
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.110
flat angles P-C4'-P energy: -6.151
tors. eta vs tors. theta energy: -3.244
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -96.883246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.883246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.934376 (E_RNA)
where:
Base-Base interactions energy: -62.641
where: short stacking energy: -26.631
Base-Backbone interact. energy: -0.080
local terms energy: -34.213548
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.784
flat angles C4'-P-C4' energy: -5.366
flat angles P-C4'-P energy: -3.818
tors. eta vs tors. theta energy: -8.294
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -94.023855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.023855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.029500 (E_RNA)
where:
Base-Base interactions energy: -61.586
where: short stacking energy: -20.249
Base-Backbone interact. energy: -0.351
local terms energy: -32.091760
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -6.116
flat angles P-C4'-P energy: -3.383
tors. eta vs tors. theta energy: -6.770
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -107.403359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.403359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.417240 (E_RNA)
where:
Base-Base interactions energy: -71.575
where: short stacking energy: -31.178
Base-Backbone interact. energy: -0.630
local terms energy: -35.212255
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -7.030
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -3.815
tors. eta vs tors. theta energy: -9.625
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -109.353226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.353226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.353226 (E_RNA)
where:
Base-Base interactions energy: -72.393
where: short stacking energy: -29.775
Base-Backbone interact. energy: -0.940
local terms energy: -36.019483
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.649
flat angles C4'-P-C4' energy: -7.434
flat angles P-C4'-P energy: -5.993
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: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -105.041399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.041399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.041399 (E_RNA)
where:
Base-Base interactions energy: -69.499
where: short stacking energy: -30.976
Base-Backbone interact. energy: -0.286
local terms energy: -35.256789
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -4.423
flat angles C4'-P-C4' energy: -8.529
flat angles P-C4'-P energy: -4.473
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -102.863889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.863889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.876852 (E_RNA)
where:
Base-Base interactions energy: -67.300
where: short stacking energy: -23.470
Base-Backbone interact. energy: -0.182
local terms energy: -35.395015
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.933
flat angles P-C4'-P energy: -5.902
tors. eta vs tors. theta energy: -4.350
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -99.401315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.401315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.401315 (E_RNA)
where:
Base-Base interactions energy: -66.819
where: short stacking energy: -30.433
Base-Backbone interact. energy: -0.016
local terms energy: -32.567112
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -5.467
flat angles C4'-P-C4' energy: -9.310
flat angles P-C4'-P energy: -4.027
tors. eta vs tors. theta energy: -6.105
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: 6, replica: 10
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -101.471876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.471876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.471876 (E_RNA)
where:
Base-Base interactions energy: -68.519
where: short stacking energy: -29.881
Base-Backbone interact. energy: -0.002
local terms energy: -32.950308
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -8.283
flat angles P-C4'-P energy: -3.424
tors. eta vs tors. theta energy: -6.682
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: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -97.797789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.797789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.873530 (E_RNA)
where:
Base-Base interactions energy: -67.365
where: short stacking energy: -27.809
Base-Backbone interact. energy: -1.944
local terms energy: -28.564301
where:
bonds (distance) C4'-P energy: -3.358
bonds (distance) P-C4' energy: -6.643
flat angles C4'-P-C4' energy: -7.006
flat angles P-C4'-P energy: -4.063
tors. eta vs tors. theta energy: -7.495
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -95.295638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.295638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.535669 (E_RNA)
where:
Base-Base interactions energy: -61.594
where: short stacking energy: -29.675
Base-Backbone interact. energy: -0.371
local terms energy: -33.571441
where:
bonds (distance) C4'-P energy: -6.415
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -6.673
flat angles P-C4'-P energy: -3.922
tors. eta vs tors. theta energy: -9.038
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -93.194636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.433810 (E_RNA)
where:
Base-Base interactions energy: -56.258
where: short stacking energy: -25.789
Base-Backbone interact. energy: -0.296
local terms energy: -36.879670
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -8.158
flat angles P-C4'-P energy: -3.944
tors. eta vs tors. theta energy: -7.678
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -98.361541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.361541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.388789 (E_RNA)
where:
Base-Base interactions energy: -69.752
where: short stacking energy: -33.075
Base-Backbone interact. energy: -0.000
local terms energy: -28.637073
where:
bonds (distance) C4'-P energy: -5.348
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -8.955
flat angles P-C4'-P energy: -2.322
tors. eta vs tors. theta energy: -4.489
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -106.197814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.197814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.197814 (E_RNA)
where:
Base-Base interactions energy: -73.914
where: short stacking energy: -27.947
Base-Backbone interact. energy: -0.017
local terms energy: -32.266192
where:
bonds (distance) C4'-P energy: -6.553
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -9.231
flat angles P-C4'-P energy: -3.261
tors. eta vs tors. theta energy: -4.162
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -100.910692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.910692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.946094 (E_RNA)
where:
Base-Base interactions energy: -66.185
where: short stacking energy: -24.750
Base-Backbone interact. energy: -0.013
local terms energy: -34.748443
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.179
flat angles P-C4'-P energy: -2.205
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -104.623952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.623952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.623952 (E_RNA)
where:
Base-Base interactions energy: -69.063
where: short stacking energy: -29.287
Base-Backbone interact. energy: -0.423
local terms energy: -35.138382
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -8.905
flat angles P-C4'-P energy: -1.402
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 0.000 (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: 47
Temperature: 1.050000
Total energy: -104.693441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.693441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.710306 (E_RNA)
where:
Base-Base interactions energy: -69.535
where: short stacking energy: -29.563
Base-Backbone interact. energy: -0.220
local terms energy: -34.955571
where:
bonds (distance) C4'-P energy: -7.414
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -8.174
flat angles P-C4'-P energy: -5.560
tors. eta vs tors. theta energy: -4.944
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -103.214360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.214360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.214360 (E_RNA)
where:
Base-Base interactions energy: -67.790
where: short stacking energy: -25.956
Base-Backbone interact. energy: -0.003
local terms energy: -35.421527
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -5.158
flat angles P-C4'-P energy: -4.420
tors. eta vs tors. theta energy: -8.761
Dist. restrs. and SS energy: -0.000 (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: 47
Temperature: 1.150000
Total energy: -99.289144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.289144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.289144 (E_RNA)
where:
Base-Base interactions energy: -66.447
where: short stacking energy: -31.115
Base-Backbone interact. energy: -0.023
local terms energy: -32.819652
where:
bonds (distance) C4'-P energy: -6.636
bonds (distance) P-C4' energy: -6.410
flat angles C4'-P-C4' energy: -7.040
flat angles P-C4'-P energy: -5.018
tors. eta vs tors. theta energy: -7.715
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: 7, replica: 10
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -95.282770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.282770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.440876 (E_RNA)
where:
Base-Base interactions energy: -67.067
where: short stacking energy: -24.072
Base-Backbone interact. energy: -0.431
local terms energy: -27.942491
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -4.933
flat angles P-C4'-P energy: -2.540
tors. eta vs tors. theta energy: -5.679
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -89.135771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.135771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.135771 (E_RNA)
where:
Base-Base interactions energy: -60.945
where: short stacking energy: -22.395
Base-Backbone interact. energy: -0.002
local terms energy: -28.188911
where:
bonds (distance) C4'-P energy: -5.377
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.666
flat angles P-C4'-P energy: -3.926
tors. eta vs tors. theta energy: -4.321
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: 9, replica: 4
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -95.807752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.807752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.970255 (E_RNA)
where:
Base-Base interactions energy: -63.489
where: short stacking energy: -27.240
Base-Backbone interact. energy: -0.009
local terms energy: -32.473027
where:
bonds (distance) C4'-P energy: -6.279
bonds (distance) P-C4' energy: -6.864
flat angles C4'-P-C4' energy: -6.579
flat angles P-C4'-P energy: -4.334
tors. eta vs tors. theta energy: -8.417
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -87.413014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.413014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.579284 (E_RNA)
where:
Base-Base interactions energy: -56.798
where: short stacking energy: -24.742
Base-Backbone interact. energy: -0.000
local terms energy: -30.781511
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -7.618
flat angles P-C4'-P energy: -4.297
tors. eta vs tors. theta energy: -2.714
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -108.410772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.410772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.500535 (E_RNA)
where:
Base-Base interactions energy: -72.718
where: short stacking energy: -29.198
Base-Backbone interact. energy: -0.679
local terms energy: -35.103777
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -8.231
flat angles P-C4'-P energy: -3.262
tors. eta vs tors. theta energy: -8.168
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -97.823988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.884407 (E_RNA)
where:
Base-Base interactions energy: -68.906
where: short stacking energy: -28.189
Base-Backbone interact. energy: -0.164
local terms energy: -28.815024
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.368
flat angles P-C4'-P energy: -2.405
tors. eta vs tors. theta energy: -4.591
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -106.071165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.071165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.071165 (E_RNA)
where:
Base-Base interactions energy: -71.447
where: short stacking energy: -28.175
Base-Backbone interact. energy: -0.876
local terms energy: -33.747479
where:
bonds (distance) C4'-P energy: -5.990
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -6.217
flat angles P-C4'-P energy: -5.730
tors. eta vs tors. theta energy: -8.735
Dist. restrs. and SS energy: 0.000 (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: 48
Temperature: 1.050000
Total energy: -103.922214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.922214 (E_RNA)
where:
Base-Base interactions energy: -67.540
where: short stacking energy: -30.641
Base-Backbone interact. energy: -0.030
local terms energy: -36.351831
where:
bonds (distance) C4'-P energy: -6.090
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -8.939
flat angles P-C4'-P energy: -5.262
tors. eta vs tors. theta energy: -7.918
Dist. restrs. and SS energy: 0.000 (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: 48
Temperature: 1.100000
Total energy: -100.554755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.558984 (E_RNA)
where:
Base-Base interactions energy: -68.072
where: short stacking energy: -26.314
Base-Backbone interact. energy: -1.395
local terms energy: -31.091853
where:
bonds (distance) C4'-P energy: -5.883
bonds (distance) P-C4' energy: -7.002
flat angles C4'-P-C4' energy: -7.301
flat angles P-C4'-P energy: -3.301
tors. eta vs tors. theta energy: -7.605
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -96.659657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.659657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.659657 (E_RNA)
where:
Base-Base interactions energy: -65.566
where: short stacking energy: -24.036
Base-Backbone interact. energy: -0.169
local terms energy: -30.923687
where:
bonds (distance) C4'-P energy: -7.319
bonds (distance) P-C4' energy: -5.923
flat angles C4'-P-C4' energy: -8.306
flat angles P-C4'-P energy: -3.873
tors. eta vs tors. theta energy: -5.503
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: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -98.091277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.091277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.136355 (E_RNA)
where:
Base-Base interactions energy: -64.234
where: short stacking energy: -23.137
Base-Backbone interact. energy: -0.057
local terms energy: -33.845332
where:
bonds (distance) C4'-P energy: -5.173
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -8.683
flat angles P-C4'-P energy: -4.028
tors. eta vs tors. theta energy: -8.008
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -96.792506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.792506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.792506 (E_RNA)
where:
Base-Base interactions energy: -63.144
where: short stacking energy: -28.214
Base-Backbone interact. energy: -0.521
local terms energy: -33.127707
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.763
flat angles P-C4'-P energy: -1.121
tors. eta vs tors. theta energy: -8.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -97.660303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.660303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.660303 (E_RNA)
where:
Base-Base interactions energy: -62.798
where: short stacking energy: -23.138
Base-Backbone interact. energy: -0.034
local terms energy: -34.827650
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.545
flat angles P-C4'-P energy: -5.614
tors. eta vs tors. theta energy: -4.930
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: 10, replica: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -94.340323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.373962 (E_RNA)
where:
Base-Base interactions energy: -68.540
where: short stacking energy: -25.917
Base-Backbone interact. energy: -0.519
local terms energy: -25.315579
where:
bonds (distance) C4'-P energy: -7.198
bonds (distance) P-C4' energy: -3.693
flat angles C4'-P-C4' energy: -5.486
flat angles P-C4'-P energy: -2.028
tors. eta vs tors. theta energy: -6.911
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -106.821070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.821070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.821070 (E_RNA)
where:
Base-Base interactions energy: -67.299
where: short stacking energy: -27.165
Base-Backbone interact. energy: -0.019
local terms energy: -39.502754
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -8.249
flat angles P-C4'-P energy: -6.548
tors. eta vs tors. theta energy: -7.091
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: 2, replica: 9
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -107.814785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.814785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.826970 (E_RNA)
where:
Base-Base interactions energy: -73.881
where: short stacking energy: -31.965
Base-Backbone interact. energy: -1.152
local terms energy: -32.794506
where:
bonds (distance) C4'-P energy: -5.096
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.751
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -8.100
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -107.646549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.646549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.646549 (E_RNA)
where:
Base-Base interactions energy: -70.700
where: short stacking energy: -29.995
Base-Backbone interact. energy: -0.000
local terms energy: -36.946061
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -6.848
flat angles P-C4'-P energy: -5.304
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: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -101.733368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.733368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.770442 (E_RNA)
where:
Base-Base interactions energy: -72.811
where: short stacking energy: -30.057
Base-Backbone interact. energy: -0.199
local terms energy: -28.760847
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -7.668
flat angles C4'-P-C4' energy: -5.614
flat angles P-C4'-P energy: -1.603
tors. eta vs tors. theta energy: -6.901
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -103.514977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.514977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.568474 (E_RNA)
where:
Base-Base interactions energy: -67.018
where: short stacking energy: -32.533
Base-Backbone interact. energy: -0.041
local terms energy: -36.509651
where:
bonds (distance) C4'-P energy: -6.138
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -6.532
flat angles P-C4'-P energy: -5.329
tors. eta vs tors. theta energy: -10.082
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -97.919630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.919630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.313254 (E_RNA)
where:
Base-Base interactions energy: -69.803
where: short stacking energy: -28.935
Base-Backbone interact. energy: -0.419
local terms energy: -28.091875
where:
bonds (distance) C4'-P energy: -2.591
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -3.717
flat angles P-C4'-P energy: -5.760
tors. eta vs tors. theta energy: -8.477
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -99.665384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.665384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.675583 (E_RNA)
where:
Base-Base interactions energy: -66.872
where: short stacking energy: -25.866
Base-Backbone interact. energy: -0.816
local terms energy: -31.987760
where:
bonds (distance) C4'-P energy: -6.867
bonds (distance) P-C4' energy: -6.861
flat angles C4'-P-C4' energy: -7.643
flat angles P-C4'-P energy: -4.089
tors. eta vs tors. theta energy: -6.528
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -97.013192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.013192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.056142 (E_RNA)
where:
Base-Base interactions energy: -62.794
where: short stacking energy: -23.064
Base-Backbone interact. energy: -0.017
local terms energy: -34.244498
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -6.097
flat angles C4'-P-C4' energy: -6.216
flat angles P-C4'-P energy: -6.257
tors. eta vs tors. theta energy: -7.395
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -91.594988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.594988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.594988 (E_RNA)
where:
Base-Base interactions energy: -64.969
where: short stacking energy: -26.175
Base-Backbone interact. energy: -0.405
local terms energy: -26.221175
where:
bonds (distance) C4'-P energy: -5.038
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -4.454
flat angles P-C4'-P energy: -3.221
tors. eta vs tors. theta energy: -5.104
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: 10, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -96.446201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.457855 (E_RNA)
where:
Base-Base interactions energy: -61.288
where: short stacking energy: -25.339
Base-Backbone interact. energy: -1.552
local terms energy: -33.617471
where:
bonds (distance) C4'-P energy: -7.647
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -5.797
flat angles P-C4'-P energy: -3.805
tors. eta vs tors. theta energy: -7.502
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -106.126479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.171633 (E_RNA)
where:
Base-Base interactions energy: -71.086
where: short stacking energy: -28.419
Base-Backbone interact. energy: -0.133
local terms energy: -34.952219
where:
bonds (distance) C4'-P energy: -7.617
bonds (distance) P-C4' energy: -6.327
flat angles C4'-P-C4' energy: -8.616
flat angles P-C4'-P energy: -4.959
tors. eta vs tors. theta energy: -7.434
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -102.794374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.794374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.900855 (E_RNA)
where:
Base-Base interactions energy: -69.464
where: short stacking energy: -32.868
Base-Backbone interact. energy: -0.003
local terms energy: -33.433368
where:
bonds (distance) C4'-P energy: -5.704
bonds (distance) P-C4' energy: -8.629
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -5.369
tors. eta vs tors. theta energy: -7.172
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -103.332510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.332510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.502659 (E_RNA)
where:
Base-Base interactions energy: -69.928
where: short stacking energy: -30.053
Base-Backbone interact. energy: -0.163
local terms energy: -33.411741
where:
bonds (distance) C4'-P energy: -7.144
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -7.849
flat angles P-C4'-P energy: -4.580
tors. eta vs tors. theta energy: -6.508
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -99.655830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.993049 (E_RNA)
where:
Base-Base interactions energy: -67.434
where: short stacking energy: -25.846
Base-Backbone interact. energy: -0.062
local terms energy: -32.496939
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.171
flat angles P-C4'-P energy: -2.462
tors. eta vs tors. theta energy: -6.360
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -101.527432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.527432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.527432 (E_RNA)
where:
Base-Base interactions energy: -66.116
where: short stacking energy: -25.437
Base-Backbone interact. energy: -1.956
local terms energy: -33.455210
where:
bonds (distance) C4'-P energy: -7.700
bonds (distance) P-C4' energy: -7.922
flat angles C4'-P-C4' energy: -6.569
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -4.500
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: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -102.153855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.153855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.195887 (E_RNA)
where:
Base-Base interactions energy: -63.028
where: short stacking energy: -26.332
Base-Backbone interact. energy: -0.106
local terms energy: -39.062320
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -6.954
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -9.397
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -100.582042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.582042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.582042 (E_RNA)
where:
Base-Base interactions energy: -63.625
where: short stacking energy: -22.829
Base-Backbone interact. energy: -1.978
local terms energy: -34.978944
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.746
flat angles C4'-P-C4' energy: -7.417
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: -6.599
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: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -93.006840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.006840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.176014 (E_RNA)
where:
Base-Base interactions energy: -61.509
where: short stacking energy: -20.865
Base-Backbone interact. energy: -0.622
local terms energy: -31.045131
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -7.202
flat angles C4'-P-C4' energy: -6.929
flat angles P-C4'-P energy: -4.005
tors. eta vs tors. theta energy: -5.881
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -91.771250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.771250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.829299 (E_RNA)
where:
Base-Base interactions energy: -61.135
where: short stacking energy: -22.341
Base-Backbone interact. energy: -0.688
local terms energy: -30.006357
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -4.363
flat angles C4'-P-C4' energy: -7.478
flat angles P-C4'-P energy: -4.101
tors. eta vs tors. theta energy: -5.917
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -91.448233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.448233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.448270 (E_RNA)
where:
Base-Base interactions energy: -62.103
where: short stacking energy: -21.661
Base-Backbone interact. energy: 0.179
local terms energy: -29.524555
where:
bonds (distance) C4'-P energy: -5.279
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -7.594
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -5.352
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: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -107.669821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.669821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.682323 (E_RNA)
where:
Base-Base interactions energy: -72.671
where: short stacking energy: -30.263
Base-Backbone interact. energy: -0.871
local terms energy: -34.139767
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -4.796
flat angles P-C4'-P energy: -6.532
tors. eta vs tors. theta energy: -5.828
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -105.586919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.586919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.673204 (E_RNA)
where:
Base-Base interactions energy: -69.015
where: short stacking energy: -30.499
Base-Backbone interact. energy: -1.336
local terms energy: -35.321899
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -7.883
flat angles P-C4'-P energy: -6.001
tors. eta vs tors. theta energy: -5.993
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -107.416723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.416723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.449389 (E_RNA)
where:
Base-Base interactions energy: -71.370
where: short stacking energy: -28.566
Base-Backbone interact. energy: -0.575
local terms energy: -35.504975
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -6.846
flat angles C4'-P-C4' energy: -6.833
flat angles P-C4'-P energy: -4.505
tors. eta vs tors. theta energy: -8.648
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -107.749903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.749903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.749903 (E_RNA)
where:
Base-Base interactions energy: -70.155
where: short stacking energy: -31.266
Base-Backbone interact. energy: -1.073
local terms energy: -36.521942
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -6.600
flat angles C4'-P-C4' energy: -8.178
flat angles P-C4'-P energy: -4.692
tors. eta vs tors. theta energy: -9.170
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: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -101.250413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.250413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.280846 (E_RNA)
where:
Base-Base interactions energy: -71.003
where: short stacking energy: -30.608
Base-Backbone interact. energy: -0.000
local terms energy: -30.277958
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -8.756
flat angles P-C4'-P energy: -0.588
tors. eta vs tors. theta energy: -5.162
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -94.985814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.985814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.063075 (E_RNA)
where:
Base-Base interactions energy: -62.800
where: short stacking energy: -31.094
Base-Backbone interact. energy: -0.012
local terms energy: -32.250699
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.054
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -4.760
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -95.548387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.548387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.552496 (E_RNA)
where:
Base-Base interactions energy: -61.691
where: short stacking energy: -21.525
Base-Backbone interact. energy: -0.610
local terms energy: -33.252124
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -5.976
flat angles P-C4'-P energy: -5.887
tors. eta vs tors. theta energy: -5.085
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -99.390729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.390729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.480606 (E_RNA)
where:
Base-Base interactions energy: -66.771
where: short stacking energy: -29.808
Base-Backbone interact. energy: -1.255
local terms energy: -31.454788
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -6.068
flat angles P-C4'-P energy: -2.719
tors. eta vs tors. theta energy: -5.409
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -91.692460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.692460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.772266 (E_RNA)
where:
Base-Base interactions energy: -58.440
where: short stacking energy: -21.668
Base-Backbone interact. energy: -1.135
local terms energy: -32.197589
where:
bonds (distance) C4'-P energy: -6.735
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.464
flat angles P-C4'-P energy: -6.557
tors. eta vs tors. theta energy: -5.344
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -53.472045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -53.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -56.995809 (E_RNA)
where:
Base-Base interactions energy: -26.579
where: short stacking energy: -22.601
Base-Backbone interact. energy: -0.050
local terms energy: -30.366848
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.278
flat angles P-C4'-P energy: -1.783
tors. eta vs tors. theta energy: -4.583
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -109.273245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.273245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.321935 (E_RNA)
where:
Base-Base interactions energy: -69.934
where: short stacking energy: -27.863
Base-Backbone interact. energy: -0.524
local terms energy: -38.864434
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -9.131
flat angles P-C4'-P energy: -3.922
tors. eta vs tors. theta energy: -9.011
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -110.028258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.117031 (E_RNA)
where:
Base-Base interactions energy: -72.731
where: short stacking energy: -29.442
Base-Backbone interact. energy: -0.347
local terms energy: -37.038879
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -8.688
flat angles P-C4'-P energy: -3.756
tors. eta vs tors. theta energy: -8.330
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -108.451356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.451356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.476753 (E_RNA)
where:
Base-Base interactions energy: -72.280
where: short stacking energy: -30.663
Base-Backbone interact. energy: -0.003
local terms energy: -36.193648
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.416
flat angles P-C4'-P energy: -4.035
tors. eta vs tors. theta energy: -8.745
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -105.357254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.357254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.422754 (E_RNA)
where:
Base-Base interactions energy: -69.182
where: short stacking energy: -26.561
Base-Backbone interact. energy: -1.220
local terms energy: -35.020197
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -7.834
flat angles C4'-P-C4' energy: -8.085
flat angles P-C4'-P energy: -2.008
tors. eta vs tors. theta energy: -9.423
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -102.607830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.607830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.649577 (E_RNA)
where:
Base-Base interactions energy: -70.543
where: short stacking energy: -26.869
Base-Backbone interact. energy: -0.407
local terms energy: -31.699674
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -4.751
flat angles C4'-P-C4' energy: -6.708
flat angles P-C4'-P energy: -3.851
tors. eta vs tors. theta energy: -8.322
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -103.200889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.200889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.384096 (E_RNA)
where:
Base-Base interactions energy: -69.638
where: short stacking energy: -28.606
Base-Backbone interact. energy: -1.630
local terms energy: -32.116366
where:
bonds (distance) C4'-P energy: -7.447
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -6.526
flat angles P-C4'-P energy: -5.281
tors. eta vs tors. theta energy: -6.023
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -92.106988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.106988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.106988 (E_RNA)
where:
Base-Base interactions energy: -63.429
where: short stacking energy: -25.144
Base-Backbone interact. energy: -0.586
local terms energy: -28.091787
where:
bonds (distance) C4'-P energy: -6.413
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -4.186
flat angles P-C4'-P energy: -0.618
tors. eta vs tors. theta energy: -7.552
Dist. restrs. and SS energy: -0.000 (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: 52
Temperature: 1.250000
Total energy: -91.591546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.591546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.591546 (E_RNA)
where:
Base-Base interactions energy: -62.379
where: short stacking energy: -23.509
Base-Backbone interact. energy: -0.324
local terms energy: -28.888097
where:
bonds (distance) C4'-P energy: -7.092
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -7.175
flat angles P-C4'-P energy: -3.547
tors. eta vs tors. theta energy: -3.773
Dist. restrs. and SS energy: -0.000 (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: 52
Temperature: 1.300000
Total energy: -89.960950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.960950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.960950 (E_RNA)
where:
Base-Base interactions energy: -64.205
where: short stacking energy: -24.796
Base-Backbone interact. energy: -1.033
local terms energy: -24.723007
where:
bonds (distance) C4'-P energy: -4.773
bonds (distance) P-C4' energy: -3.304
flat angles C4'-P-C4' energy: -4.813
flat angles P-C4'-P energy: -5.093
tors. eta vs tors. theta energy: -6.741
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: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -93.152434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.152434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.186216 (E_RNA)
where:
Base-Base interactions energy: -59.643
where: short stacking energy: -23.666
Base-Backbone interact. energy: -0.242
local terms energy: -33.301110
where:
bonds (distance) C4'-P energy: -5.431
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.517
flat angles P-C4'-P energy: -5.420
tors. eta vs tors. theta energy: -5.272
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -108.662104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.662104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.662104 (E_RNA)
where:
Base-Base interactions energy: -69.421
where: short stacking energy: -29.903
Base-Backbone interact. energy: -1.340
local terms energy: -37.900902
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.795
flat angles P-C4'-P energy: -6.273
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: 2, replica: 7
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -108.820310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.820310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.840381 (E_RNA)
where:
Base-Base interactions energy: -72.991
where: short stacking energy: -32.510
Base-Backbone interact. energy: -0.271
local terms energy: -35.577697
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -7.256
flat angles C4'-P-C4' energy: -6.418
flat angles P-C4'-P energy: -5.063
tors. eta vs tors. theta energy: -7.804
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -105.302330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.320237 (E_RNA)
where:
Base-Base interactions energy: -70.155
where: short stacking energy: -32.179
Base-Backbone interact. energy: -0.001
local terms energy: -35.165067
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -7.481
flat angles C4'-P-C4' energy: -6.779
flat angles P-C4'-P energy: -4.374
tors. eta vs tors. theta energy: -8.616
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -104.508038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.508038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.541631 (E_RNA)
where:
Base-Base interactions energy: -68.438
where: short stacking energy: -29.875
Base-Backbone interact. energy: -0.024
local terms energy: -36.079933
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -6.969
flat angles P-C4'-P energy: -5.243
tors. eta vs tors. theta energy: -7.184
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -101.857358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.857358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.896144 (E_RNA)
where:
Base-Base interactions energy: -68.167
where: short stacking energy: -27.932
Base-Backbone interact. energy: -0.606
local terms energy: -33.123495
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -5.535
flat angles C4'-P-C4' energy: -8.431
flat angles P-C4'-P energy: -5.690
tors. eta vs tors. theta energy: -5.871
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -98.417744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.417744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.495657 (E_RNA)
where:
Base-Base interactions energy: -59.525
where: short stacking energy: -23.994
Base-Backbone interact. energy: -0.592
local terms energy: -38.378000
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -9.222
flat angles P-C4'-P energy: -4.174
tors. eta vs tors. theta energy: -8.264
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -96.374126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.374126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.414578 (E_RNA)
where:
Base-Base interactions energy: -61.806
where: short stacking energy: -26.495
Base-Backbone interact. energy: -0.296
local terms energy: -34.313174
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -4.947
flat angles P-C4'-P energy: -5.770
tors. eta vs tors. theta energy: -5.800
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -94.940241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.940241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.214988 (E_RNA)
where:
Base-Base interactions energy: -61.303
where: short stacking energy: -23.175
Base-Backbone interact. energy: -0.291
local terms energy: -33.620983
where:
bonds (distance) C4'-P energy: -4.578
bonds (distance) P-C4' energy: -7.180
flat angles C4'-P-C4' energy: -6.806
flat angles P-C4'-P energy: -7.075
tors. eta vs tors. theta energy: -7.982
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -91.982484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.982484 (E_RNA)
where:
Base-Base interactions energy: -60.410
where: short stacking energy: -23.758
Base-Backbone interact. energy: -0.024
local terms energy: -31.548388
where:
bonds (distance) C4'-P energy: -7.038
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.331
flat angles P-C4'-P energy: -4.878
tors. eta vs tors. theta energy: -3.981
Dist. restrs. and SS energy: -0.000 (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: 53
Temperature: 1.350000
Total energy: -95.579304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.579304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.585390 (E_RNA)
where:
Base-Base interactions energy: -62.785
where: short stacking energy: -27.938
Base-Backbone interact. energy: -0.845
local terms energy: -31.955270
where:
bonds (distance) C4'-P energy: -6.397
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.409
flat angles P-C4'-P energy: -4.576
tors. eta vs tors. theta energy: -5.986
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -104.508166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.508166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.508166 (E_RNA)
where:
Base-Base interactions energy: -66.390
where: short stacking energy: -27.238
Base-Backbone interact. energy: -0.001
local terms energy: -38.117770
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -8.374
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -5.899
Dist. restrs. and SS energy: 0.000 (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: 54
Temperature: 0.950000
Total energy: -105.072520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.102592 (E_RNA)
where:
Base-Base interactions energy: -66.664
where: short stacking energy: -29.927
Base-Backbone interact. energy: -0.087
local terms energy: -38.351857
where:
bonds (distance) C4'-P energy: -7.137
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.506
flat angles P-C4'-P energy: -6.684
tors. eta vs tors. theta energy: -9.356
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -106.827203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.827203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.879587 (E_RNA)
where:
Base-Base interactions energy: -69.767
where: short stacking energy: -29.061
Base-Backbone interact. energy: -0.299
local terms energy: -36.813715
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.396
flat angles P-C4'-P energy: -4.226
tors. eta vs tors. theta energy: -7.796
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -100.058001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.058001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.082145 (E_RNA)
where:
Base-Base interactions energy: -65.938
where: short stacking energy: -27.679
Base-Backbone interact. energy: -1.160
local terms energy: -32.983756
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -5.130
flat angles P-C4'-P energy: -5.715
tors. eta vs tors. theta energy: -6.950
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -99.378126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.378126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.378206 (E_RNA)
where:
Base-Base interactions energy: -70.951
where: short stacking energy: -28.685
Base-Backbone interact. energy: -0.001
local terms energy: -28.425511
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -6.259
flat angles C4'-P-C4' energy: -3.442
flat angles P-C4'-P energy: -3.696
tors. eta vs tors. theta energy: -8.720
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: 6, replica: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -100.879778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.937323 (E_RNA)
where:
Base-Base interactions energy: -68.527
where: short stacking energy: -27.810
Base-Backbone interact. energy: 0.543
local terms energy: -32.953518
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.364
flat angles C4'-P-C4' energy: -7.025
flat angles P-C4'-P energy: -3.192
tors. eta vs tors. theta energy: -5.559
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -97.318763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.318763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.336733 (E_RNA)
where:
Base-Base interactions energy: -62.068
where: short stacking energy: -20.138
Base-Backbone interact. energy: -0.612
local terms energy: -34.656991
where:
bonds (distance) C4'-P energy: -8.006
bonds (distance) P-C4' energy: -7.213
flat angles C4'-P-C4' energy: -8.551
flat angles P-C4'-P energy: -6.561
tors. eta vs tors. theta energy: -4.326
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -87.467304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.467304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.693095 (E_RNA)
where:
Base-Base interactions energy: -54.455
where: short stacking energy: -26.059
Base-Backbone interact. energy: -0.000
local terms energy: -33.237473
where:
bonds (distance) C4'-P energy: -6.300
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -5.858
flat angles P-C4'-P energy: -4.861
tors. eta vs tors. theta energy: -8.949
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -93.186303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.348823 (E_RNA)
where:
Base-Base interactions energy: -60.595
where: short stacking energy: -23.992
Base-Backbone interact. energy: -0.383
local terms energy: -32.371507
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.774
flat angles P-C4'-P energy: -3.382
tors. eta vs tors. theta energy: -5.459
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -91.172819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.172819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.172819 (E_RNA)
where:
Base-Base interactions energy: -62.043
where: short stacking energy: -22.321
Base-Backbone interact. energy: -0.264
local terms energy: -28.865051
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.577
flat angles P-C4'-P energy: -0.821
tors. eta vs tors. theta energy: -4.705
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: 1, replica: 7
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -111.451041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.486031 (E_RNA)
where:
Base-Base interactions energy: -76.664
where: short stacking energy: -31.898
Base-Backbone interact. energy: -0.581
local terms energy: -34.240362
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -7.122
flat angles P-C4'-P energy: -5.024
tors. eta vs tors. theta energy: -6.083
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -103.347620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.347620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.347620 (E_RNA)
where:
Base-Base interactions energy: -69.023
where: short stacking energy: -27.239
Base-Backbone interact. energy: -0.928
local terms energy: -33.396169
where:
bonds (distance) C4'-P energy: -3.871
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -6.762
flat angles P-C4'-P energy: -6.507
tors. eta vs tors. theta energy: -7.715
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: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -105.362927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.362927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.373036 (E_RNA)
where:
Base-Base interactions energy: -67.995
where: short stacking energy: -29.436
Base-Backbone interact. energy: -0.382
local terms energy: -36.995298
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.365
flat angles P-C4'-P energy: -5.451
tors. eta vs tors. theta energy: -7.367
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -102.000903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.000903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.006578 (E_RNA)
where:
Base-Base interactions energy: -69.296
where: short stacking energy: -29.290
Base-Backbone interact. energy: -0.204
local terms energy: -32.506408
where:
bonds (distance) C4'-P energy: -7.592
bonds (distance) P-C4' energy: -4.622
flat angles C4'-P-C4' energy: -7.727
flat angles P-C4'-P energy: -5.884
tors. eta vs tors. theta energy: -6.682
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -101.180460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.180460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.180460 (E_RNA)
where:
Base-Base interactions energy: -70.768
where: short stacking energy: -28.869
Base-Backbone interact. energy: -1.121
local terms energy: -29.291552
where:
bonds (distance) C4'-P energy: -7.968
bonds (distance) P-C4' energy: -4.748
flat angles C4'-P-C4' energy: -7.036
flat angles P-C4'-P energy: -4.689
tors. eta vs tors. theta energy: -4.851
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: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -102.753340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.798170 (E_RNA)
where:
Base-Base interactions energy: -66.467
where: short stacking energy: -27.134
Base-Backbone interact. energy: -0.073
local terms energy: -36.258088
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -6.131
flat angles P-C4'-P energy: -6.578
tors. eta vs tors. theta energy: -7.453
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -101.111815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.111815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.117421 (E_RNA)
where:
Base-Base interactions energy: -65.991
where: short stacking energy: -26.799
Base-Backbone interact. energy: -1.739
local terms energy: -33.387064
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -5.623
flat angles P-C4'-P energy: -5.187
tors. eta vs tors. theta energy: -6.666
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -95.815699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.815699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.860409 (E_RNA)
where:
Base-Base interactions energy: -64.996
where: short stacking energy: -25.248
Base-Backbone interact. energy: -0.748
local terms energy: -30.116741
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -7.404
flat angles C4'-P-C4' energy: -5.794
flat angles P-C4'-P energy: -2.422
tors. eta vs tors. theta energy: -8.569
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -94.324388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.348526 (E_RNA)
where:
Base-Base interactions energy: -71.977
where: short stacking energy: -28.303
Base-Backbone interact. energy: -0.760
local terms energy: -21.611373
where:
bonds (distance) C4'-P energy: -4.247
bonds (distance) P-C4' energy: -3.555
flat angles C4'-P-C4' energy: -4.528
flat angles P-C4'-P energy: -2.845
tors. eta vs tors. theta energy: -6.437
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -56.187086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -56.924257 (E_RNA)
where:
Base-Base interactions energy: -31.261
where: short stacking energy: -13.242
Base-Backbone interact. energy: -0.489
local terms energy: -25.174852
where:
bonds (distance) C4'-P energy: -5.083
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -5.854
flat angles P-C4'-P energy: -2.386
tors. eta vs tors. theta energy: -3.190
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -108.747836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.747836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.747836 (E_RNA)
where:
Base-Base interactions energy: -70.676
where: short stacking energy: -27.311
Base-Backbone interact. energy: -0.605
local terms energy: -37.466869
where:
bonds (distance) C4'-P energy: -5.833
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -7.968
flat angles P-C4'-P energy: -7.350
tors. eta vs tors. theta energy: -8.133
Dist. restrs. and SS energy: 0.000 (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: 56
Temperature: 0.950000
Total energy: -106.821809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.821809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.855600 (E_RNA)
where:
Base-Base interactions energy: -70.044
where: short stacking energy: -30.351
Base-Backbone interact. energy: -0.027
local terms energy: -36.784617
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.809
flat angles C4'-P-C4' energy: -8.406
flat angles P-C4'-P energy: -3.611
tors. eta vs tors. theta energy: -8.167
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -108.499895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.499895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.509261 (E_RNA)
where:
Base-Base interactions energy: -74.611
where: short stacking energy: -31.059
Base-Backbone interact. energy: -0.465
local terms energy: -33.433467
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -7.193
flat angles P-C4'-P energy: -5.340
tors. eta vs tors. theta energy: -6.450
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -102.639710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.639710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.660418 (E_RNA)
where:
Base-Base interactions energy: -67.957
where: short stacking energy: -26.169
Base-Backbone interact. energy: -0.932
local terms energy: -33.771614
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -9.309
flat angles C4'-P-C4' energy: -6.295
flat angles P-C4'-P energy: -5.128
tors. eta vs tors. theta energy: -5.718
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -101.497103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.497103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.646398 (E_RNA)
where:
Base-Base interactions energy: -67.812
where: short stacking energy: -32.697
Base-Backbone interact. energy: -0.041
local terms energy: -33.793360
where:
bonds (distance) C4'-P energy: -4.267
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.503
flat angles P-C4'-P energy: -4.897
tors. eta vs tors. theta energy: -7.231
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -96.961606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.961606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.048180 (E_RNA)
where:
Base-Base interactions energy: -63.429
where: short stacking energy: -24.840
Base-Backbone interact. energy: -0.546
local terms energy: -33.073647
where:
bonds (distance) C4'-P energy: -6.487
bonds (distance) P-C4' energy: -6.554
flat angles C4'-P-C4' energy: -7.083
flat angles P-C4'-P energy: -5.287
tors. eta vs tors. theta energy: -7.663
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -96.449057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.449057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.496386 (E_RNA)
where:
Base-Base interactions energy: -63.150
where: short stacking energy: -22.439
Base-Backbone interact. energy: -0.078
local terms energy: -33.268725
where:
bonds (distance) C4'-P energy: -7.844
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -5.213
flat angles P-C4'-P energy: -5.898
tors. eta vs tors. theta energy: -5.673
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -95.740627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.740627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.740627 (E_RNA)
where:
Base-Base interactions energy: -63.184
where: short stacking energy: -25.734
Base-Backbone interact. energy: -0.749
local terms energy: -31.808114
where:
bonds (distance) C4'-P energy: -4.985
bonds (distance) P-C4' energy: -8.287
flat angles C4'-P-C4' energy: -7.296
flat angles P-C4'-P energy: -4.208
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: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -78.500030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.500030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.303435 (E_RNA)
where:
Base-Base interactions energy: -48.559
where: short stacking energy: -18.585
Base-Backbone interact. energy: -0.022
local terms energy: -31.721861
where:
bonds (distance) C4'-P energy: -5.758
bonds (distance) P-C4' energy: -5.995
flat angles C4'-P-C4' energy: -7.736
flat angles P-C4'-P energy: -6.311
tors. eta vs tors. theta energy: -5.922
Dist. restrs. and SS energy: 1.803 (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: 56
Temperature: 1.350000
Total energy: -47.617024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -47.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -50.084784 (E_RNA)
where:
Base-Base interactions energy: -29.455
where: short stacking energy: -17.100
Base-Backbone interact. energy: -0.873
local terms energy: -19.757625
where:
bonds (distance) C4'-P energy: -4.562
bonds (distance) P-C4' energy: -1.288
flat angles C4'-P-C4' energy: -8.425
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -0.898
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -105.896318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.896318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.896318 (E_RNA)
where:
Base-Base interactions energy: -70.306
where: short stacking energy: -28.573
Base-Backbone interact. energy: -0.684
local terms energy: -34.906754
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -3.644
flat angles P-C4'-P energy: -5.121
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: 2, replica: 1
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -107.949901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.009679 (E_RNA)
where:
Base-Base interactions energy: -68.382
where: short stacking energy: -27.970
Base-Backbone interact. energy: -0.078
local terms energy: -39.549511
where:
bonds (distance) C4'-P energy: -7.567
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -5.640
tors. eta vs tors. theta energy: -9.745
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -105.399870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.399870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.399870 (E_RNA)
where:
Base-Base interactions energy: -70.688
where: short stacking energy: -31.152
Base-Backbone interact. energy: -0.688
local terms energy: -34.024457
where:
bonds (distance) C4'-P energy: -8.760
bonds (distance) P-C4' energy: -5.725
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -2.755
tors. eta vs tors. theta energy: -8.393
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: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -98.786976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.786976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.805555 (E_RNA)
where:
Base-Base interactions energy: -64.160
where: short stacking energy: -24.011
Base-Backbone interact. energy: -0.006
local terms energy: -34.639543
where:
bonds (distance) C4'-P energy: -6.586
bonds (distance) P-C4' energy: -7.731
flat angles C4'-P-C4' energy: -8.270
flat angles P-C4'-P energy: -4.632
tors. eta vs tors. theta energy: -7.421
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -102.805526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.805526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.847054 (E_RNA)
where:
Base-Base interactions energy: -64.828
where: short stacking energy: -26.191
Base-Backbone interact. energy: -0.595
local terms energy: -37.424303
where:
bonds (distance) C4'-P energy: -6.842
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.193
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -7.542
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -100.719042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.719042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.723926 (E_RNA)
where:
Base-Base interactions energy: -62.887
where: short stacking energy: -23.660
Base-Backbone interact. energy: -2.010
local terms energy: -35.827217
where:
bonds (distance) C4'-P energy: -5.485
bonds (distance) P-C4' energy: -8.538
flat angles C4'-P-C4' energy: -7.953
flat angles P-C4'-P energy: -6.417
tors. eta vs tors. theta energy: -7.434
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -97.418894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.418894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.418894 (E_RNA)
where:
Base-Base interactions energy: -69.868
where: short stacking energy: -32.925
Base-Backbone interact. energy: -0.000
local terms energy: -27.550090
where:
bonds (distance) C4'-P energy: -4.301
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -7.956
flat angles P-C4'-P energy: -2.290
tors. eta vs tors. theta energy: -4.403
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: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -93.987298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.987298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.987298 (E_RNA)
where:
Base-Base interactions energy: -63.109
where: short stacking energy: -25.244
Base-Backbone interact. energy: -0.674
local terms energy: -30.203940
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.793
flat angles C4'-P-C4' energy: -5.203
flat angles P-C4'-P energy: -3.815
tors. eta vs tors. theta energy: -5.982
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: 3
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -85.919048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.919048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.019995 (E_RNA)
where:
Base-Base interactions energy: -54.469
where: short stacking energy: -18.297
Base-Backbone interact. energy: -0.218
local terms energy: -31.333238
where:
bonds (distance) C4'-P energy: -5.422
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -6.476
flat angles P-C4'-P energy: -6.392
tors. eta vs tors. theta energy: -4.875
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -92.891014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.891014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.891014 (E_RNA)
where:
Base-Base interactions energy: -62.018
where: short stacking energy: -25.912
Base-Backbone interact. energy: -0.039
local terms energy: -30.833585
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -6.318
flat angles C4'-P-C4' energy: -5.453
flat angles P-C4'-P energy: -4.771
tors. eta vs tors. theta energy: -5.887
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: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -109.753149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.753149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.753149 (E_RNA)
where:
Base-Base interactions energy: -72.486
where: short stacking energy: -30.106
Base-Backbone interact. energy: -1.223
local terms energy: -36.044163
where:
bonds (distance) C4'-P energy: -8.304
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -5.421
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -8.374
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -109.826340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.826340 (E_RNA)
where:
Base-Base interactions energy: -70.591
where: short stacking energy: -26.617
Base-Backbone interact. energy: -0.942
local terms energy: -38.293315
where:
bonds (distance) C4'-P energy: -8.296
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.466
flat angles P-C4'-P energy: -6.135
tors. eta vs tors. theta energy: -8.993
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: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -103.059389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.140435 (E_RNA)
where:
Base-Base interactions energy: -66.970
where: short stacking energy: -28.872
Base-Backbone interact. energy: -0.000
local terms energy: -36.170455
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -5.557
tors. eta vs tors. theta energy: -7.366
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -103.309372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.309372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.365372 (E_RNA)
where:
Base-Base interactions energy: -65.943
where: short stacking energy: -24.375
Base-Backbone interact. energy: -0.289
local terms energy: -37.132756
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -7.494
flat angles P-C4'-P energy: -6.696
tors. eta vs tors. theta energy: -7.349
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -95.586264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.586264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.625615 (E_RNA)
where:
Base-Base interactions energy: -63.905
where: short stacking energy: -28.655
Base-Backbone interact. energy: -0.037
local terms energy: -31.683696
where:
bonds (distance) C4'-P energy: -7.058
bonds (distance) P-C4' energy: -8.880
flat angles C4'-P-C4' energy: -6.742
flat angles P-C4'-P energy: -3.545
tors. eta vs tors. theta energy: -5.459
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -99.837156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.901646 (E_RNA)
where:
Base-Base interactions energy: -63.936
where: short stacking energy: -24.258
Base-Backbone interact. energy: -0.041
local terms energy: -35.925507
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.514
flat angles C4'-P-C4' energy: -6.543
flat angles P-C4'-P energy: -5.407
tors. eta vs tors. theta energy: -6.657
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -96.088011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.088011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.108581 (E_RNA)
where:
Base-Base interactions energy: -64.075
where: short stacking energy: -18.397
Base-Backbone interact. energy: -0.017
local terms energy: -32.016799
where:
bonds (distance) C4'-P energy: -5.099
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -7.392
flat angles P-C4'-P energy: -3.451
tors. eta vs tors. theta energy: -8.587
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -93.932502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.932502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.932502 (E_RNA)
where:
Base-Base interactions energy: -63.499
where: short stacking energy: -27.173
Base-Backbone interact. energy: -0.044
local terms energy: -30.389526
where:
bonds (distance) C4'-P energy: -6.073
bonds (distance) P-C4' energy: -3.848
flat angles C4'-P-C4' energy: -8.222
flat angles P-C4'-P energy: -5.125
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: 9, replica: 6
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -97.682631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.682631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.761535 (E_RNA)
where:
Base-Base interactions energy: -60.894
where: short stacking energy: -24.695
Base-Backbone interact. energy: -0.023
local terms energy: -36.844496
where:
bonds (distance) C4'-P energy: -6.417
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.012
flat angles P-C4'-P energy: -3.497
tors. eta vs tors. theta energy: -9.595
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -94.014682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.014682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.063736 (E_RNA)
where:
Base-Base interactions energy: -60.274
where: short stacking energy: -20.161
Base-Backbone interact. energy: -0.041
local terms energy: -33.748496
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -5.768
flat angles C4'-P-C4' energy: -5.775
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -7.521
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -108.670202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.670202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.689846 (E_RNA)
where:
Base-Base interactions energy: -67.399
where: short stacking energy: -27.852
Base-Backbone interact. energy: -0.818
local terms energy: -40.472730
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -9.098
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -7.619
tors. eta vs tors. theta energy: -7.524
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -105.984046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.984046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.984046 (E_RNA)
where:
Base-Base interactions energy: -69.571
where: short stacking energy: -29.888
Base-Backbone interact. energy: -0.516
local terms energy: -35.896819
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -5.128
flat angles P-C4'-P energy: -5.839
tors. eta vs tors. theta energy: -9.010
Dist. restrs. and SS energy: -0.000 (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: 59
Temperature: 1.000000
Total energy: -105.489170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.489170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.489170 (E_RNA)
where:
Base-Base interactions energy: -68.180
where: short stacking energy: -26.879
Base-Backbone interact. energy: 0.269
local terms energy: -37.578196
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -6.773
tors. eta vs tors. theta energy: -7.817
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: 59
Temperature: 1.050000
Total energy: -108.392872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.392872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.392872 (E_RNA)
where:
Base-Base interactions energy: -72.598
where: short stacking energy: -30.186
Base-Backbone interact. energy: -0.910
local terms energy: -34.884847
where:
bonds (distance) C4'-P energy: -6.470
bonds (distance) P-C4' energy: -6.708
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -6.698
tors. eta vs tors. theta energy: -6.705
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: 5, replica: 10
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -98.300356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.300356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.326978 (E_RNA)
where:
Base-Base interactions energy: -64.767
where: short stacking energy: -26.766
Base-Backbone interact. energy: 0.077
local terms energy: -33.637466
where:
bonds (distance) C4'-P energy: -7.146
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.692
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -4.908
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -103.050847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.050847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.292919 (E_RNA)
where:
Base-Base interactions energy: -70.211
where: short stacking energy: -30.675
Base-Backbone interact. energy: -0.001
local terms energy: -33.081005
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -6.098
flat angles C4'-P-C4' energy: -7.121
flat angles P-C4'-P energy: -6.012
tors. eta vs tors. theta energy: -7.781
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -102.392147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.392147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.397974 (E_RNA)
where:
Base-Base interactions energy: -65.460
where: short stacking energy: -25.092
Base-Backbone interact. energy: -1.964
local terms energy: -34.974146
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -7.207
flat angles C4'-P-C4' energy: -8.368
flat angles P-C4'-P energy: -3.861
tors. eta vs tors. theta energy: -7.872
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -94.468221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.468221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.565105 (E_RNA)
where:
Base-Base interactions energy: -64.408
where: short stacking energy: -26.470
Base-Backbone interact. energy: 1.415
local terms energy: -31.572331
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.280
flat angles C4'-P-C4' energy: -5.048
flat angles P-C4'-P energy: -3.405
tors. eta vs tors. theta energy: -6.861
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -102.513803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.513803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.605033 (E_RNA)
where:
Base-Base interactions energy: -70.055
where: short stacking energy: -28.936
Base-Backbone interact. energy: -1.931
local terms energy: -30.619048
where:
bonds (distance) C4'-P energy: -3.519
bonds (distance) P-C4' energy: -7.474
flat angles C4'-P-C4' energy: -5.735
flat angles P-C4'-P energy: -5.308
tors. eta vs tors. theta energy: -8.583
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -57.875683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.875683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -58.499472 (E_RNA)
where:
Base-Base interactions energy: -38.802
where: short stacking energy: -18.371
Base-Backbone interact. energy: -0.035
local terms energy: -19.662835
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -4.163
flat angles C4'-P-C4' energy: -3.194
flat angles P-C4'-P energy: -1.833
tors. eta vs tors. theta energy: -1.561
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -110.955875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.955875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.961443 (E_RNA)
where:
Base-Base interactions energy: -72.902
where: short stacking energy: -30.070
Base-Backbone interact. energy: -0.443
local terms energy: -37.615613
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -6.513
flat angles P-C4'-P energy: -4.959
tors. eta vs tors. theta energy: -8.701
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -105.631278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.631278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.653047 (E_RNA)
where:
Base-Base interactions energy: -72.448
where: short stacking energy: -29.518
Base-Backbone interact. energy: -0.628
local terms energy: -32.576656
where:
bonds (distance) C4'-P energy: -7.832
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -7.986
flat angles P-C4'-P energy: 0.172
tors. eta vs tors. theta energy: -9.333
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -105.146644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.146644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.181975 (E_RNA)
where:
Base-Base interactions energy: -70.197
where: short stacking energy: -28.088
Base-Backbone interact. energy: -0.322
local terms energy: -34.662974
where:
bonds (distance) C4'-P energy: -6.955
bonds (distance) P-C4' energy: -8.778
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -5.635
tors. eta vs tors. theta energy: -5.420
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -100.866732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.866732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.883901 (E_RNA)
where:
Base-Base interactions energy: -68.561
where: short stacking energy: -24.844
Base-Backbone interact. energy: -0.237
local terms energy: -32.086154
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -5.861
flat angles P-C4'-P energy: -3.547
tors. eta vs tors. theta energy: -8.193
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -100.261443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.261443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.356756 (E_RNA)
where:
Base-Base interactions energy: -68.648
where: short stacking energy: -27.593
Base-Backbone interact. energy: -0.005
local terms energy: -31.704316
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -6.109
flat angles P-C4'-P energy: -3.730
tors. eta vs tors. theta energy: -5.014
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -101.645226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.671885 (E_RNA)
where:
Base-Base interactions energy: -63.974
where: short stacking energy: -30.530
Base-Backbone interact. energy: 0.869
local terms energy: -38.566819
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -7.967
flat angles C4'-P-C4' energy: -8.638
flat angles P-C4'-P energy: -6.415
tors. eta vs tors. theta energy: -7.694
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -100.532484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.532484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.600907 (E_RNA)
where:
Base-Base interactions energy: -65.601
where: short stacking energy: -32.039
Base-Backbone interact. energy: -0.002
local terms energy: -34.997870
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -8.055
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -5.142
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -94.940972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.003244 (E_RNA)
where:
Base-Base interactions energy: -65.772
where: short stacking energy: -28.754
Base-Backbone interact. energy: -0.008
local terms energy: -29.223368
where:
bonds (distance) C4'-P energy: -3.324
bonds (distance) P-C4' energy: -7.527
flat angles C4'-P-C4' energy: -6.320
flat angles P-C4'-P energy: -4.112
tors. eta vs tors. theta energy: -7.939
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -92.815635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.815635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.815635 (E_RNA)
where:
Base-Base interactions energy: -61.244
where: short stacking energy: -25.853
Base-Backbone interact. energy: -0.014
local terms energy: -31.557705
where:
bonds (distance) C4'-P energy: -6.955
bonds (distance) P-C4' energy: -7.789
flat angles C4'-P-C4' energy: -7.132
flat angles P-C4'-P energy: -5.193
tors. eta vs tors. theta energy: -4.488
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: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -77.232714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.232714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.475165 (E_RNA)
where:
Base-Base interactions energy: -46.684
where: short stacking energy: -20.858
Base-Backbone interact. energy: -0.388
local terms energy: -30.403668
where:
bonds (distance) C4'-P energy: -6.105
bonds (distance) P-C4' energy: -6.682
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -6.131
tors. eta vs tors. theta energy: -3.780
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -111.047019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.047019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.047019 (E_RNA)
where:
Base-Base interactions energy: -74.151
where: short stacking energy: -31.089
Base-Backbone interact. energy: -0.061
local terms energy: -36.835213
where:
bonds (distance) C4'-P energy: -7.728
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -8.202
flat angles P-C4'-P energy: -3.540
tors. eta vs tors. theta energy: -8.800
Dist. restrs. and SS energy: -0.000 (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: 0.950000
Total energy: -105.212403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.212403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.212403 (E_RNA)
where:
Base-Base interactions energy: -68.019
where: short stacking energy: -30.690
Base-Backbone interact. energy: -0.001
local terms energy: -37.191887
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -9.296
flat angles P-C4'-P energy: -4.868
tors. eta vs tors. theta energy: -6.088
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -104.832157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.832157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.884758 (E_RNA)
where:
Base-Base interactions energy: -66.962
where: short stacking energy: -25.950
Base-Backbone interact. energy: -2.234
local terms energy: -35.689248
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -7.878
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: -7.119
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -102.063899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.069624 (E_RNA)
where:
Base-Base interactions energy: -65.891
where: short stacking energy: -26.772
Base-Backbone interact. energy: -1.254
local terms energy: -34.924291
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.239
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -4.605
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -104.393938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.393938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.393938 (E_RNA)
where:
Base-Base interactions energy: -65.860
where: short stacking energy: -26.757
Base-Backbone interact. energy: -1.226
local terms energy: -37.307639
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -4.332
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -7.611
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: 6, replica: 8
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -97.097135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.097135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.123949 (E_RNA)
where:
Base-Base interactions energy: -65.318
where: short stacking energy: -30.125
Base-Backbone interact. energy: -0.002
local terms energy: -31.804398
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -8.779
flat angles P-C4'-P energy: -3.401
tors. eta vs tors. theta energy: -4.632
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -102.658755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.658755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.658755 (E_RNA)
where:
Base-Base interactions energy: -62.977
where: short stacking energy: -26.735
Base-Backbone interact. energy: -1.159
local terms energy: -38.522351
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -8.552
flat angles P-C4'-P energy: -5.861
tors. eta vs tors. theta energy: -9.342
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: 4
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -97.083726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.083726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.288864 (E_RNA)
where:
Base-Base interactions energy: -62.241
where: short stacking energy: -22.105
Base-Backbone interact. energy: -0.304
local terms energy: -34.744481
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -7.203
flat angles C4'-P-C4' energy: -7.527
flat angles P-C4'-P energy: -5.619
tors. eta vs tors. theta energy: -5.839
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -94.368830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.368830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.371309 (E_RNA)
where:
Base-Base interactions energy: -65.358
where: short stacking energy: -27.098
Base-Backbone interact. energy: -0.724
local terms energy: -28.289001
where:
bonds (distance) C4'-P energy: -7.634
bonds (distance) P-C4' energy: -6.168
flat angles C4'-P-C4' energy: -0.842
flat angles P-C4'-P energy: -6.298
tors. eta vs tors. theta energy: -7.348
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -94.999283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.999283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.033241 (E_RNA)
where:
Base-Base interactions energy: -63.129
where: short stacking energy: -28.749
Base-Backbone interact. energy: -0.170
local terms energy: -31.734405
where:
bonds (distance) C4'-P energy: -5.758
bonds (distance) P-C4' energy: -4.144
flat angles C4'-P-C4' energy: -6.418
flat angles P-C4'-P energy: -6.243
tors. eta vs tors. theta energy: -9.172
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -105.638049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.638049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.691276 (E_RNA)
where:
Base-Base interactions energy: -68.676
where: short stacking energy: -30.928
Base-Backbone interact. energy: -0.003
local terms energy: -37.012442
where:
bonds (distance) C4'-P energy: -5.808
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.881
flat angles P-C4'-P energy: -6.058
tors. eta vs tors. theta energy: -7.945
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -106.386215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.386215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.403073 (E_RNA)
where:
Base-Base interactions energy: -68.948
where: short stacking energy: -28.743
Base-Backbone interact. energy: -0.240
local terms energy: -37.215781
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -8.332
flat angles P-C4'-P energy: -4.809
tors. eta vs tors. theta energy: -7.846
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -102.860823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.860823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.860823 (E_RNA)
where:
Base-Base interactions energy: -66.845
where: short stacking energy: -29.269
Base-Backbone interact. energy: -0.961
local terms energy: -35.054887
where:
bonds (distance) C4'-P energy: -7.207
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -5.881
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -8.440
Dist. restrs. and SS energy: 0.000 (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: 62
Temperature: 1.050000
Total energy: -102.917330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.917330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.938917 (E_RNA)
where:
Base-Base interactions energy: -67.753
where: short stacking energy: -28.037
Base-Backbone interact. energy: -0.289
local terms energy: -34.896803
where:
bonds (distance) C4'-P energy: -4.500
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.747
flat angles P-C4'-P energy: -5.012
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -104.109406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.109406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.136004 (E_RNA)
where:
Base-Base interactions energy: -67.147
where: short stacking energy: -27.073
Base-Backbone interact. energy: -0.238
local terms energy: -36.750945
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -9.032
flat angles C4'-P-C4' energy: -7.533
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: -7.351
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -99.419340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.419340 (E_RNA)
where:
Base-Base interactions energy: -69.954
where: short stacking energy: -27.637
Base-Backbone interact. energy: -0.004
local terms energy: -29.461577
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -4.234
flat angles C4'-P-C4' energy: -6.796
flat angles P-C4'-P energy: -2.588
tors. eta vs tors. theta energy: -7.146
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: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -96.323677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.323677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.378767 (E_RNA)
where:
Base-Base interactions energy: -60.555
where: short stacking energy: -25.283
Base-Backbone interact. energy: -0.005
local terms energy: -35.818816
where:
bonds (distance) C4'-P energy: -5.174
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.582
flat angles P-C4'-P energy: -4.948
tors. eta vs tors. theta energy: -8.766
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -98.349215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.349215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.580434 (E_RNA)
where:
Base-Base interactions energy: -65.414
where: short stacking energy: -30.395
Base-Backbone interact. energy: -1.648
local terms energy: -31.518599
where:
bonds (distance) C4'-P energy: -5.581
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -6.659
flat angles P-C4'-P energy: -5.628
tors. eta vs tors. theta energy: -5.673
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -95.826539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.826539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.045184 (E_RNA)
where:
Base-Base interactions energy: -63.837
where: short stacking energy: -27.777
Base-Backbone interact. energy: -0.163
local terms energy: -32.044464
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.556
flat angles P-C4'-P energy: -5.831
tors. eta vs tors. theta energy: -2.825
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -90.313190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.313190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.315903 (E_RNA)
where:
Base-Base interactions energy: -64.316
where: short stacking energy: -25.531
Base-Backbone interact. energy: -0.152
local terms energy: -25.847859
where:
bonds (distance) C4'-P energy: -3.043
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -6.351
flat angles P-C4'-P energy: -2.902
tors. eta vs tors. theta energy: -5.669
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -109.088783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.088783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.104508 (E_RNA)
where:
Base-Base interactions energy: -69.790
where: short stacking energy: -29.642
Base-Backbone interact. energy: -0.672
local terms energy: -38.643256
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -7.700
flat angles P-C4'-P energy: -5.288
tors. eta vs tors. theta energy: -9.167
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -110.749768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.749768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.749768 (E_RNA)
where:
Base-Base interactions energy: -72.869
where: short stacking energy: -30.065
Base-Backbone interact. energy: -1.028
local terms energy: -36.852098
where:
bonds (distance) C4'-P energy: -7.447
bonds (distance) P-C4' energy: -6.027
flat angles C4'-P-C4' energy: -8.223
flat angles P-C4'-P energy: -6.945
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: 3, replica: 5
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -107.083133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.083133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.083133 (E_RNA)
where:
Base-Base interactions energy: -72.542
where: short stacking energy: -28.028
Base-Backbone interact. energy: -0.030
local terms energy: -34.510986
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -6.091
flat angles C4'-P-C4' energy: -7.062
flat angles P-C4'-P energy: -4.671
tors. eta vs tors. theta energy: -7.774
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -101.158473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.158473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.162846 (E_RNA)
where:
Base-Base interactions energy: -68.161
where: short stacking energy: -27.118
Base-Backbone interact. energy: -0.417
local terms energy: -32.584851
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -6.271
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -4.148
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -104.165036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.165036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.238495 (E_RNA)
where:
Base-Base interactions energy: -66.536
where: short stacking energy: -27.029
Base-Backbone interact. energy: -1.388
local terms energy: -36.313931
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -8.351
flat angles C4'-P-C4' energy: -5.993
flat angles P-C4'-P energy: -4.423
tors. eta vs tors. theta energy: -9.284
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -98.389119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.389119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.573881 (E_RNA)
where:
Base-Base interactions energy: -63.769
where: short stacking energy: -32.234
Base-Backbone interact. energy: -0.001
local terms energy: -34.804226
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -8.369
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -5.283
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -98.796747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.796747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.796747 (E_RNA)
where:
Base-Base interactions energy: -70.032
where: short stacking energy: -29.334
Base-Backbone interact. energy: -0.578
local terms energy: -28.186521
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -3.899
flat angles C4'-P-C4' energy: -4.371
flat angles P-C4'-P energy: -4.122
tors. eta vs tors. theta energy: -8.711
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: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -91.349367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.349367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.431362 (E_RNA)
where:
Base-Base interactions energy: -62.149
where: short stacking energy: -23.695
Base-Backbone interact. energy: -0.055
local terms energy: -29.227029
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -7.133
flat angles P-C4'-P energy: -1.970
tors. eta vs tors. theta energy: -6.746
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -86.720840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.720840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.751527 (E_RNA)
where:
Base-Base interactions energy: -53.768
where: short stacking energy: -21.314
Base-Backbone interact. energy: 0.564
local terms energy: -33.547982
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.048
flat angles C4'-P-C4' energy: -8.791
flat angles P-C4'-P energy: -6.844
tors. eta vs tors. theta energy: -3.065
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -93.690967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.690967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.693752 (E_RNA)
where:
Base-Base interactions energy: -63.826
where: short stacking energy: -26.433
Base-Backbone interact. energy: -1.414
local terms energy: -28.453758
where:
bonds (distance) C4'-P energy: -3.895
bonds (distance) P-C4' energy: -3.516
flat angles C4'-P-C4' energy: -8.602
flat angles P-C4'-P energy: -5.098
tors. eta vs tors. theta energy: -7.343
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -109.952076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.952076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.955728 (E_RNA)
where:
Base-Base interactions energy: -70.559
where: short stacking energy: -24.574
Base-Backbone interact. energy: -0.001
local terms energy: -39.395450
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -9.330
flat angles C4'-P-C4' energy: -5.937
flat angles P-C4'-P energy: -6.699
tors. eta vs tors. theta energy: -8.632
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -110.594404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.594404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.594404 (E_RNA)
where:
Base-Base interactions energy: -74.674
where: short stacking energy: -32.132
Base-Backbone interact. energy: -0.000
local terms energy: -35.919691
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -6.363
flat angles P-C4'-P energy: -5.837
tors. eta vs tors. theta energy: -7.724
Dist. restrs. and SS energy: 0.000 (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: 64
Temperature: 1.000000
Total energy: -108.378473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.378473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.378473 (E_RNA)
where:
Base-Base interactions energy: -74.597
where: short stacking energy: -32.171
Base-Backbone interact. energy: -0.487
local terms energy: -33.294368
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -5.933
flat angles C4'-P-C4' energy: -8.799
flat angles P-C4'-P energy: -3.893
tors. eta vs tors. theta energy: -6.050
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: 4, replica: 5
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -102.832243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.832243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.853533 (E_RNA)
where:
Base-Base interactions energy: -64.842
where: short stacking energy: -22.935
Base-Backbone interact. energy: -1.126
local terms energy: -36.885544
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -9.128
flat angles P-C4'-P energy: -5.965
tors. eta vs tors. theta energy: -6.401
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -104.362156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.362156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.362156 (E_RNA)
where:
Base-Base interactions energy: -72.682
where: short stacking energy: -28.786
Base-Backbone interact. energy: -0.000
local terms energy: -31.680498
where:
bonds (distance) C4'-P energy: -5.539
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -4.340
flat angles P-C4'-P energy: -4.691
tors. eta vs tors. theta energy: -9.225
Dist. restrs. and SS energy: -0.000 (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: 64
Temperature: 1.150000
Total energy: -101.514933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.514933 (E_RNA)
where:
Base-Base interactions energy: -65.945
where: short stacking energy: -26.226
Base-Backbone interact. energy: -0.021
local terms energy: -35.549364
where:
bonds (distance) C4'-P energy: -8.714
bonds (distance) P-C4' energy: -6.762
flat angles C4'-P-C4' energy: -7.018
flat angles P-C4'-P energy: -3.886
tors. eta vs tors. theta energy: -9.169
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: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -98.517568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.517568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.517568 (E_RNA)
where:
Base-Base interactions energy: -68.745
where: short stacking energy: -28.963
Base-Backbone interact. energy: -0.864
local terms energy: -28.908168
where:
bonds (distance) C4'-P energy: -4.748
bonds (distance) P-C4' energy: -6.889
flat angles C4'-P-C4' energy: -5.269
flat angles P-C4'-P energy: -5.269
tors. eta vs tors. theta energy: -6.733
Dist. restrs. and SS energy: -0.000 (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: 64
Temperature: 1.250000
Total energy: -100.064863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.064863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.069542 (E_RNA)
where:
Base-Base interactions energy: -66.278
where: short stacking energy: -27.244
Base-Backbone interact. energy: -0.286
local terms energy: -33.505575
where:
bonds (distance) C4'-P energy: -7.870
bonds (distance) P-C4' energy: -6.009
flat angles C4'-P-C4' energy: -6.913
flat angles P-C4'-P energy: -4.377
tors. eta vs tors. theta energy: -8.336
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -100.494876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.494876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.514493 (E_RNA)
where:
Base-Base interactions energy: -70.115
where: short stacking energy: -26.706
Base-Backbone interact. energy: -0.538
local terms energy: -29.860596
where:
bonds (distance) C4'-P energy: -7.968
bonds (distance) P-C4' energy: -5.403
flat angles C4'-P-C4' energy: -3.848
flat angles P-C4'-P energy: -3.413
tors. eta vs tors. theta energy: -9.228
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -97.987980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.987980 (E_RNA)
where:
Base-Base interactions energy: -65.280
where: short stacking energy: -25.239
Base-Backbone interact. energy: -0.001
local terms energy: -32.706976
where:
bonds (distance) C4'-P energy: -3.701
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -7.744
flat angles P-C4'-P energy: -5.729
tors. eta vs tors. theta energy: -5.959
Dist. restrs. and SS energy: 0.000 (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: 65
Temperature: 0.900000
Total energy: -108.292865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.292865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.415244 (E_RNA)
where:
Base-Base interactions energy: -73.375
where: short stacking energy: -31.025
Base-Backbone interact. energy: -0.574
local terms energy: -34.465793
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.356
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -9.086
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -106.389768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.393602 (E_RNA)
where:
Base-Base interactions energy: -72.509
where: short stacking energy: -29.643
Base-Backbone interact. energy: -0.037
local terms energy: -33.846957
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -6.834
flat angles C4'-P-C4' energy: -7.926
flat angles P-C4'-P energy: -3.355
tors. eta vs tors. theta energy: -7.548
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -108.144293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.144293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.152220 (E_RNA)
where:
Base-Base interactions energy: -72.253
where: short stacking energy: -29.424
Base-Backbone interact. energy: -0.417
local terms energy: -35.482287
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -7.463
flat angles C4'-P-C4' energy: -8.405
flat angles P-C4'-P energy: -3.230
tors. eta vs tors. theta energy: -8.114
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -106.680420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.680420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.711833 (E_RNA)
where:
Base-Base interactions energy: -69.906
where: short stacking energy: -32.459
Base-Backbone interact. energy: -0.000
local terms energy: -36.805682
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -6.782
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -7.927
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -102.209620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.209620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.287149 (E_RNA)
where:
Base-Base interactions energy: -65.551
where: short stacking energy: -24.876
Base-Backbone interact. energy: -0.395
local terms energy: -36.341228
where:
bonds (distance) C4'-P energy: -6.536
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -7.180
flat angles P-C4'-P energy: -6.633
tors. eta vs tors. theta energy: -7.606
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -97.072224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.072224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.082917 (E_RNA)
where:
Base-Base interactions energy: -65.324
where: short stacking energy: -26.040
Base-Backbone interact. energy: -1.067
local terms energy: -30.691799
where:
bonds (distance) C4'-P energy: -3.734
bonds (distance) P-C4' energy: -5.537
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -5.172
tors. eta vs tors. theta energy: -8.160
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -99.566022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.566022 (E_RNA)
where:
Base-Base interactions energy: -65.731
where: short stacking energy: -26.073
Base-Backbone interact. energy: -0.313
local terms energy: -33.521994
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -5.705
flat angles C4'-P-C4' energy: -7.671
flat angles P-C4'-P energy: -5.886
tors. eta vs tors. theta energy: -6.051
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: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -96.508551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.516483 (E_RNA)
where:
Base-Base interactions energy: -66.563
where: short stacking energy: -22.673
Base-Backbone interact. energy: -0.060
local terms energy: -29.893861
where:
bonds (distance) C4'-P energy: -6.507
bonds (distance) P-C4' energy: -5.139
flat angles C4'-P-C4' energy: -7.225
flat angles P-C4'-P energy: -2.759
tors. eta vs tors. theta energy: -8.264
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -92.502816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.502816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.557176 (E_RNA)
where:
Base-Base interactions energy: -63.641
where: short stacking energy: -24.532
Base-Backbone interact. energy: 1.675
local terms energy: -30.590770
where:
bonds (distance) C4'-P energy: -6.747
bonds (distance) P-C4' energy: -6.886
flat angles C4'-P-C4' energy: -9.130
flat angles P-C4'-P energy: -3.521
tors. eta vs tors. theta energy: -4.307
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -91.075032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.075032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.093013 (E_RNA)
where:
Base-Base interactions energy: -59.927
where: short stacking energy: -21.345
Base-Backbone interact. energy: -1.055
local terms energy: -30.110327
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.614
flat angles P-C4'-P energy: -2.606
tors. eta vs tors. theta energy: -4.377
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -106.216314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.216314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.237281 (E_RNA)
where:
Base-Base interactions energy: -68.345
where: short stacking energy: -29.156
Base-Backbone interact. energy: -0.894
local terms energy: -36.999109
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -7.100
flat angles P-C4'-P energy: -5.295
tors. eta vs tors. theta energy: -8.910
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -105.889044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.889044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.962406 (E_RNA)
where:
Base-Base interactions energy: -66.518
where: short stacking energy: -23.865
Base-Backbone interact. energy: -1.180
local terms energy: -38.264705
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -6.607
flat angles P-C4'-P energy: -6.980
tors. eta vs tors. theta energy: -7.727
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -108.079486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.079486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.094008 (E_RNA)
where:
Base-Base interactions energy: -68.619
where: short stacking energy: -27.879
Base-Backbone interact. energy: -1.126
local terms energy: -38.348335
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -8.109
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -7.503
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -98.551066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.551066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.648663 (E_RNA)
where:
Base-Base interactions energy: -64.017
where: short stacking energy: -26.944
Base-Backbone interact. energy: -0.083
local terms energy: -34.548962
where:
bonds (distance) C4'-P energy: -6.098
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -6.471
flat angles P-C4'-P energy: -4.012
tors. eta vs tors. theta energy: -8.617
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -106.751521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.751521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.842457 (E_RNA)
where:
Base-Base interactions energy: -72.712
where: short stacking energy: -30.175
Base-Backbone interact. energy: -1.135
local terms energy: -32.995915
where:
bonds (distance) C4'-P energy: -6.016
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -7.111
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -7.183
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -103.001174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.001174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.012972 (E_RNA)
where:
Base-Base interactions energy: -65.830
where: short stacking energy: -30.830
Base-Backbone interact. energy: -0.047
local terms energy: -37.136456
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -7.988
flat angles C4'-P-C4' energy: -8.406
flat angles P-C4'-P energy: -5.867
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -98.671452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.671452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.671452 (E_RNA)
where:
Base-Base interactions energy: -66.986
where: short stacking energy: -25.419
Base-Backbone interact. energy: -0.002
local terms energy: -31.683554
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -7.650
flat angles C4'-P-C4' energy: -5.107
flat angles P-C4'-P energy: -5.166
tors. eta vs tors. theta energy: -5.390
Dist. restrs. and SS energy: 0.000 (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: 66
Temperature: 1.250000
Total energy: -95.860317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.860317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.926254 (E_RNA)
where:
Base-Base interactions energy: -66.793
where: short stacking energy: -24.890
Base-Backbone interact. energy: -0.877
local terms energy: -28.256788
where:
bonds (distance) C4'-P energy: -7.216
bonds (distance) P-C4' energy: -5.507
flat angles C4'-P-C4' energy: -6.440
flat angles P-C4'-P energy: -3.830
tors. eta vs tors. theta energy: -5.264
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -91.021078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.021078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.128991 (E_RNA)
where:
Base-Base interactions energy: -59.262
where: short stacking energy: -26.659
Base-Backbone interact. energy: -0.223
local terms energy: -31.643920
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -2.556
tors. eta vs tors. theta energy: -6.553
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -96.834155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.834155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.834155 (E_RNA)
where:
Base-Base interactions energy: -64.407
where: short stacking energy: -23.311
Base-Backbone interact. energy: -0.000
local terms energy: -32.426821
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.352
flat angles P-C4'-P energy: -0.677
tors. eta vs tors. theta energy: -8.464
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: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -109.124545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.124545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.151575 (E_RNA)
where:
Base-Base interactions energy: -72.052
where: short stacking energy: -30.737
Base-Backbone interact. energy: -0.000
local terms energy: -37.099071
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -5.453
flat angles P-C4'-P energy: -6.588
tors. eta vs tors. theta energy: -8.784
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -107.107571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.107571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.113450 (E_RNA)
where:
Base-Base interactions energy: -71.074
where: short stacking energy: -25.384
Base-Backbone interact. energy: -0.053
local terms energy: -35.986436
where:
bonds (distance) C4'-P energy: -7.737
bonds (distance) P-C4' energy: -7.584
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -4.572
tors. eta vs tors. theta energy: -8.315
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -102.725061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.725061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.732681 (E_RNA)
where:
Base-Base interactions energy: -71.902
where: short stacking energy: -29.100
Base-Backbone interact. energy: -0.387
local terms energy: -30.444012
where:
bonds (distance) C4'-P energy: -5.236
bonds (distance) P-C4' energy: -6.777
flat angles C4'-P-C4' energy: -6.141
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -6.971
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -106.044811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.044811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.069124 (E_RNA)
where:
Base-Base interactions energy: -70.309
where: short stacking energy: -27.598
Base-Backbone interact. energy: -0.879
local terms energy: -34.881414
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -8.569
flat angles C4'-P-C4' energy: -6.692
flat angles P-C4'-P energy: -5.706
tors. eta vs tors. theta energy: -5.304
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -101.324289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.413961 (E_RNA)
where:
Base-Base interactions energy: -66.567
where: short stacking energy: -26.646
Base-Backbone interact. energy: -0.001
local terms energy: -34.846706
where:
bonds (distance) C4'-P energy: -5.323
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.898
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -6.756
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -103.922057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.922057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.958960 (E_RNA)
where:
Base-Base interactions energy: -68.537
where: short stacking energy: -31.173
Base-Backbone interact. energy: -0.709
local terms energy: -34.712846
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -5.713
flat angles C4'-P-C4' energy: -7.101
flat angles P-C4'-P energy: -6.138
tors. eta vs tors. theta energy: -7.063
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -100.518388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.518388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.608610 (E_RNA)
where:
Base-Base interactions energy: -66.863
where: short stacking energy: -28.769
Base-Backbone interact. energy: -0.159
local terms energy: -33.586897
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -7.491
flat angles C4'-P-C4' energy: -6.115
flat angles P-C4'-P energy: -5.776
tors. eta vs tors. theta energy: -5.933
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -98.359385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.359385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.524131 (E_RNA)
where:
Base-Base interactions energy: -68.426
where: short stacking energy: -26.895
Base-Backbone interact. energy: -1.074
local terms energy: -29.024033
where:
bonds (distance) C4'-P energy: -6.016
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -6.705
flat angles P-C4'-P energy: -3.104
tors. eta vs tors. theta energy: -5.863
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -92.821216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.821216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.830693 (E_RNA)
where:
Base-Base interactions energy: -64.707
where: short stacking energy: -24.549
Base-Backbone interact. energy: -0.331
local terms energy: -27.792254
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -6.082
flat angles C4'-P-C4' energy: -7.052
flat angles P-C4'-P energy: -2.485
tors. eta vs tors. theta energy: -5.811
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -89.539355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.539355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.685424 (E_RNA)
where:
Base-Base interactions energy: -60.442
where: short stacking energy: -25.091
Base-Backbone interact. energy: -0.296
local terms energy: -28.947625
where:
bonds (distance) C4'-P energy: -6.477
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -4.622
flat angles P-C4'-P energy: -4.522
tors. eta vs tors. theta energy: -4.457
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -107.325299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.325299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.363043 (E_RNA)
where:
Base-Base interactions energy: -67.634
where: short stacking energy: -27.138
Base-Backbone interact. energy: -1.643
local terms energy: -38.086428
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -8.079
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -6.287
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -110.748709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.889746 (E_RNA)
where:
Base-Base interactions energy: -72.430
where: short stacking energy: -29.781
Base-Backbone interact. energy: -1.595
local terms energy: -36.865508
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -8.008
flat angles P-C4'-P energy: -6.322
tors. eta vs tors. theta energy: -7.859
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -107.385945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.453878 (E_RNA)
where:
Base-Base interactions energy: -69.683
where: short stacking energy: -30.649
Base-Backbone interact. energy: -0.028
local terms energy: -37.742109
where:
bonds (distance) C4'-P energy: -7.489
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -8.918
flat angles P-C4'-P energy: -5.457
tors. eta vs tors. theta energy: -8.395
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -102.252297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.252297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.253039 (E_RNA)
where:
Base-Base interactions energy: -67.449
where: short stacking energy: -27.373
Base-Backbone interact. energy: -0.096
local terms energy: -34.708913
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -7.110
flat angles C4'-P-C4' energy: -8.983
flat angles P-C4'-P energy: -3.864
tors. eta vs tors. theta energy: -7.785
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -101.076890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.076890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.191005 (E_RNA)
where:
Base-Base interactions energy: -69.225
where: short stacking energy: -27.004
Base-Backbone interact. energy: -0.982
local terms energy: -30.983721
where:
bonds (distance) C4'-P energy: -4.566
bonds (distance) P-C4' energy: -6.563
flat angles C4'-P-C4' energy: -7.446
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -5.735
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -103.368548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.368548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.368548 (E_RNA)
where:
Base-Base interactions energy: -67.930
where: short stacking energy: -24.044
Base-Backbone interact. energy: -1.356
local terms energy: -34.082697
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -6.110
flat angles P-C4'-P energy: -5.344
tors. eta vs tors. theta energy: -7.147
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: 7, replica: 3
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -94.342196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.342196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.360631 (E_RNA)
where:
Base-Base interactions energy: -62.988
where: short stacking energy: -25.649
Base-Backbone interact. energy: -0.011
local terms energy: -31.361688
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -5.131
flat angles P-C4'-P energy: -2.140
tors. eta vs tors. theta energy: -7.500
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -101.133347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.133347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.233457 (E_RNA)
where:
Base-Base interactions energy: -67.667
where: short stacking energy: -31.832
Base-Backbone interact. energy: -0.006
local terms energy: -33.560612
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -6.740
flat angles C4'-P-C4' energy: -6.200
flat angles P-C4'-P energy: -5.523
tors. eta vs tors. theta energy: -7.642
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -95.228969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.228969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.252845 (E_RNA)
where:
Base-Base interactions energy: -63.758
where: short stacking energy: -24.294
Base-Backbone interact. energy: -0.108
local terms energy: -31.386666
where:
bonds (distance) C4'-P energy: -6.751
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -4.722
flat angles P-C4'-P energy: -4.935
tors. eta vs tors. theta energy: -6.761
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -99.458830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.458830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.486546 (E_RNA)
where:
Base-Base interactions energy: -67.217
where: short stacking energy: -24.142
Base-Backbone interact. energy: -0.048
local terms energy: -32.220715
where:
bonds (distance) C4'-P energy: -4.161
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -8.403
flat angles P-C4'-P energy: -5.381
tors. eta vs tors. theta energy: -6.678
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -107.212551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.212551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.336410 (E_RNA)
where:
Base-Base interactions energy: -69.214
where: short stacking energy: -26.116
Base-Backbone interact. energy: -0.476
local terms energy: -37.645722
where:
bonds (distance) C4'-P energy: -9.136
bonds (distance) P-C4' energy: -7.576
flat angles C4'-P-C4' energy: -9.051
flat angles P-C4'-P energy: -4.706
tors. eta vs tors. theta energy: -7.176
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -103.710614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.710614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.710614 (E_RNA)
where:
Base-Base interactions energy: -70.022
where: short stacking energy: -25.768
Base-Backbone interact. energy: -0.390
local terms energy: -33.299279
where:
bonds (distance) C4'-P energy: -7.605
bonds (distance) P-C4' energy: -5.280
flat angles C4'-P-C4' energy: -7.511
flat angles P-C4'-P energy: -4.200
tors. eta vs tors. theta energy: -8.704
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: 3, replica: 8
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -104.706469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.706469 (E_RNA)
where:
Base-Base interactions energy: -71.632
where: short stacking energy: -26.823
Base-Backbone interact. energy: -0.866
local terms energy: -32.208552
where:
bonds (distance) C4'-P energy: -2.550
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.222
flat angles P-C4'-P energy: -4.788
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: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -105.914167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.936086 (E_RNA)
where:
Base-Base interactions energy: -72.322
where: short stacking energy: -32.695
Base-Backbone interact. energy: -0.001
local terms energy: -33.612978
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -6.637
flat angles P-C4'-P energy: -4.931
tors. eta vs tors. theta energy: -6.552
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -103.964769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.964769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.970120 (E_RNA)
where:
Base-Base interactions energy: -69.262
where: short stacking energy: -26.460
Base-Backbone interact. energy: -0.781
local terms energy: -33.927172
where:
bonds (distance) C4'-P energy: -4.657
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -8.378
flat angles P-C4'-P energy: -5.078
tors. eta vs tors. theta energy: -5.989
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -96.707310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.707310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.707310 (E_RNA)
where:
Base-Base interactions energy: -63.819
where: short stacking energy: -23.461
Base-Backbone interact. energy: -0.386
local terms energy: -32.502896
where:
bonds (distance) C4'-P energy: -5.892
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -6.613
flat angles P-C4'-P energy: -4.248
tors. eta vs tors. theta energy: -8.203
Dist. restrs. and SS energy: 0.000 (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: 1.200000
Total energy: -100.035360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.035360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.065845 (E_RNA)
where:
Base-Base interactions energy: -69.016
where: short stacking energy: -23.073
Base-Backbone interact. energy: -0.245
local terms energy: -30.804648
where:
bonds (distance) C4'-P energy: -5.613
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -4.350
flat angles P-C4'-P energy: -6.207
tors. eta vs tors. theta energy: -5.504
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -89.307383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.307383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.501350 (E_RNA)
where:
Base-Base interactions energy: -55.851
where: short stacking energy: -22.077
Base-Backbone interact. energy: -0.685
local terms energy: -32.965439
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.406
flat angles P-C4'-P energy: -4.950
tors. eta vs tors. theta energy: -6.224
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -87.557180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.557180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.599866 (E_RNA)
where:
Base-Base interactions energy: -59.505
where: short stacking energy: -18.572
Base-Backbone interact. energy: 1.381
local terms energy: -29.475548
where:
bonds (distance) C4'-P energy: -5.295
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -7.758
flat angles P-C4'-P energy: -5.001
tors. eta vs tors. theta energy: -5.200
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -87.387154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.387154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.387154 (E_RNA)
where:
Base-Base interactions energy: -58.513
where: short stacking energy: -19.717
Base-Backbone interact. energy: -0.113
local terms energy: -28.761130
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -4.854
flat angles C4'-P-C4' energy: -7.051
flat angles P-C4'-P energy: -5.219
tors. eta vs tors. theta energy: -6.037
Dist. restrs. and SS energy: -0.000 (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: 70
Temperature: 0.900000
Total energy: -109.353201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.353201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.458693 (E_RNA)
where:
Base-Base interactions energy: -73.544
where: short stacking energy: -31.760
Base-Backbone interact. energy: -1.129
local terms energy: -34.785974
where:
bonds (distance) C4'-P energy: -4.471
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -7.965
flat angles P-C4'-P energy: -6.826
tors. eta vs tors. theta energy: -7.719
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -104.623360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.629299 (E_RNA)
where:
Base-Base interactions energy: -67.180
where: short stacking energy: -27.613
Base-Backbone interact. energy: 0.020
local terms energy: -37.469286
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.207
flat angles P-C4'-P energy: -7.053
tors. eta vs tors. theta energy: -5.857
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -105.670675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.746733 (E_RNA)
where:
Base-Base interactions energy: -71.358
where: short stacking energy: -30.578
Base-Backbone interact. energy: -0.125
local terms energy: -34.264490
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.624
flat angles P-C4'-P energy: -2.679
tors. eta vs tors. theta energy: -7.058
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -103.544420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.562040 (E_RNA)
where:
Base-Base interactions energy: -69.480
where: short stacking energy: -32.870
Base-Backbone interact. energy: -0.010
local terms energy: -34.071576
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.348
flat angles P-C4'-P energy: -6.124
tors. eta vs tors. theta energy: -5.470
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -101.192862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.192862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.231666 (E_RNA)
where:
Base-Base interactions energy: -64.364
where: short stacking energy: -26.300
Base-Backbone interact. energy: -0.006
local terms energy: -36.861329
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -9.187
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: -6.723
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -100.448187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.448187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.451413 (E_RNA)
where:
Base-Base interactions energy: -69.857
where: short stacking energy: -28.619
Base-Backbone interact. energy: -0.008
local terms energy: -30.586904
where:
bonds (distance) C4'-P energy: -6.441
bonds (distance) P-C4' energy: -5.529
flat angles C4'-P-C4' energy: -7.981
flat angles P-C4'-P energy: -3.750
tors. eta vs tors. theta energy: -6.885
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -97.341009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.341009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.341009 (E_RNA)
where:
Base-Base interactions energy: -59.760
where: short stacking energy: -22.687
Base-Backbone interact. energy: -0.002
local terms energy: -37.579470
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -9.268
flat angles P-C4'-P energy: -5.755
tors. eta vs tors. theta energy: -5.038
Dist. restrs. and SS energy: 0.000 (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: 70
Temperature: 1.250000
Total energy: -104.687798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.687798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.800132 (E_RNA)
where:
Base-Base interactions energy: -67.974
where: short stacking energy: -27.206
Base-Backbone interact. energy: -0.000
local terms energy: -36.825779
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -7.864
flat angles C4'-P-C4' energy: -8.072
flat angles P-C4'-P energy: -5.097
tors. eta vs tors. theta energy: -7.675
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -98.342926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.342926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.472044 (E_RNA)
where:
Base-Base interactions energy: -62.450
where: short stacking energy: -26.772
Base-Backbone interact. energy: -0.083
local terms energy: -35.938373
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -9.181
flat angles P-C4'-P energy: -4.023
tors. eta vs tors. theta energy: -6.347
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -89.845265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.845265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.218095 (E_RNA)
where:
Base-Base interactions energy: -58.357
where: short stacking energy: -25.645
Base-Backbone interact. energy: -0.297
local terms energy: -31.564213
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -7.199
flat angles C4'-P-C4' energy: -5.858
flat angles P-C4'-P energy: -5.612
tors. eta vs tors. theta energy: -5.788
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -112.099074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.099074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.099074 (E_RNA)
where:
Base-Base interactions energy: -71.606
where: short stacking energy: -30.555
Base-Backbone interact. energy: -0.924
local terms energy: -39.568620
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.600
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: -8.818
Dist. restrs. and SS energy: 0.000 (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: 71
Temperature: 0.950000
Total energy: -106.848595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.848595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.882556 (E_RNA)
where:
Base-Base interactions energy: -72.169
where: short stacking energy: -28.477
Base-Backbone interact. energy: -0.002
local terms energy: -34.711909
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -7.123
flat angles P-C4'-P energy: -3.027
tors. eta vs tors. theta energy: -8.760
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -103.691114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.691114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.691114 (E_RNA)
where:
Base-Base interactions energy: -67.002
where: short stacking energy: -24.457
Base-Backbone interact. energy: -0.013
local terms energy: -36.676628
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.036
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -7.337
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: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -103.003358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.003358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.013241 (E_RNA)
where:
Base-Base interactions energy: -69.326
where: short stacking energy: -30.084
Base-Backbone interact. energy: 0.193
local terms energy: -33.880279
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -6.977
flat angles C4'-P-C4' energy: -8.292
flat angles P-C4'-P energy: -3.204
tors. eta vs tors. theta energy: -7.587
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -102.677999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.677999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.695512 (E_RNA)
where:
Base-Base interactions energy: -70.065
where: short stacking energy: -32.148
Base-Backbone interact. energy: -0.000
local terms energy: -32.629983
where:
bonds (distance) C4'-P energy: -5.997
bonds (distance) P-C4' energy: -4.518
flat angles C4'-P-C4' energy: -9.362
flat angles P-C4'-P energy: -5.764
tors. eta vs tors. theta energy: -6.989
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -98.158749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.158749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.158749 (E_RNA)
where:
Base-Base interactions energy: -62.511
where: short stacking energy: -31.402
Base-Backbone interact. energy: -0.001
local terms energy: -35.647201
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -6.027
flat angles C4'-P-C4' energy: -7.909
flat angles P-C4'-P energy: -7.061
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: 7, replica: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -100.308224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.308224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.308224 (E_RNA)
where:
Base-Base interactions energy: -64.405
where: short stacking energy: -22.044
Base-Backbone interact. energy: -0.076
local terms energy: -35.827162
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -6.950
flat angles C4'-P-C4' energy: -8.023
flat angles P-C4'-P energy: -4.639
tors. eta vs tors. theta energy: -7.534
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: 8, replica: 4
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -92.802964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.802964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.802964 (E_RNA)
where:
Base-Base interactions energy: -57.641
where: short stacking energy: -20.081
Base-Backbone interact. energy: -0.360
local terms energy: -34.802244
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -7.153
flat angles C4'-P-C4' energy: -7.582
flat angles P-C4'-P energy: -7.278
tors. eta vs tors. theta energy: -4.403
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: 9, replica: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -91.476188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.476188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.476188 (E_RNA)
where:
Base-Base interactions energy: -61.049
where: short stacking energy: -28.618
Base-Backbone interact. energy: -0.001
local terms energy: -30.426512
where:
bonds (distance) C4'-P energy: -6.528
bonds (distance) P-C4' energy: -5.918
flat angles C4'-P-C4' energy: -5.984
flat angles P-C4'-P energy: -6.236
tors. eta vs tors. theta energy: -5.761
Dist. restrs. and SS energy: -0.000 (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: 71
Temperature: 1.350000
Total energy: -91.933850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.933850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.937698 (E_RNA)
where:
Base-Base interactions energy: -60.928
where: short stacking energy: -20.201
Base-Backbone interact. energy: -0.366
local terms energy: -30.643752
where:
bonds (distance) C4'-P energy: -7.372
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.514
flat angles P-C4'-P energy: -4.699
tors. eta vs tors. theta energy: -3.080
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -106.582461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.582461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.670804 (E_RNA)
where:
Base-Base interactions energy: -72.293
where: short stacking energy: -31.827
Base-Backbone interact. energy: -0.553
local terms energy: -33.824600
where:
bonds (distance) C4'-P energy: -5.526
bonds (distance) P-C4' energy: -6.677
flat angles C4'-P-C4' energy: -7.909
flat angles P-C4'-P energy: -5.542
tors. eta vs tors. theta energy: -8.171
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -108.118782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.118782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.128634 (E_RNA)
where:
Base-Base interactions energy: -71.907
where: short stacking energy: -30.139
Base-Backbone interact. energy: -0.088
local terms energy: -36.133700
where:
bonds (distance) C4'-P energy: -8.308
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -4.784
flat angles P-C4'-P energy: -5.618
tors. eta vs tors. theta energy: -8.784
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -102.262498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.262498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.365870 (E_RNA)
where:
Base-Base interactions energy: -66.472
where: short stacking energy: -27.704
Base-Backbone interact. energy: -0.692
local terms energy: -35.201563
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -8.798
flat angles P-C4'-P energy: -4.067
tors. eta vs tors. theta energy: -6.368
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -102.877998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.877998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.887686 (E_RNA)
where:
Base-Base interactions energy: -66.264
where: short stacking energy: -23.292
Base-Backbone interact. energy: -0.386
local terms energy: -36.237465
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.265
flat angles C4'-P-C4' energy: -8.640
flat angles P-C4'-P energy: -5.648
tors. eta vs tors. theta energy: -7.096
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -100.455968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.455968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.475937 (E_RNA)
where:
Base-Base interactions energy: -64.039
where: short stacking energy: -25.139
Base-Backbone interact. energy: -0.001
local terms energy: -36.435625
where:
bonds (distance) C4'-P energy: -8.056
bonds (distance) P-C4' energy: -7.917
flat angles C4'-P-C4' energy: -8.222
flat angles P-C4'-P energy: -6.479
tors. eta vs tors. theta energy: -5.762
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -99.048491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.048491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.270597 (E_RNA)
where:
Base-Base interactions energy: -68.106
where: short stacking energy: -27.696
Base-Backbone interact. energy: -0.001
local terms energy: -31.163675
where:
bonds (distance) C4'-P energy: -3.493
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -4.649
flat angles P-C4'-P energy: -5.636
tors. eta vs tors. theta energy: -8.978
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -95.950018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.950018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.041441 (E_RNA)
where:
Base-Base interactions energy: -63.344
where: short stacking energy: -27.529
Base-Backbone interact. energy: -0.156
local terms energy: -32.541359
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -8.016
flat angles P-C4'-P energy: -2.015
tors. eta vs tors. theta energy: -8.193
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -99.540849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.540849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.569125 (E_RNA)
where:
Base-Base interactions energy: -65.190
where: short stacking energy: -23.087
Base-Backbone interact. energy: -0.067
local terms energy: -34.312190
where:
bonds (distance) C4'-P energy: -4.666
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.879
flat angles P-C4'-P energy: -4.674
tors. eta vs tors. theta energy: -8.216
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -96.811833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.881710 (E_RNA)
where:
Base-Base interactions energy: -62.112
where: short stacking energy: -25.088
Base-Backbone interact. energy: -0.033
local terms energy: -34.737230
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.533
flat angles C4'-P-C4' energy: -8.195
flat angles P-C4'-P energy: -4.868
tors. eta vs tors. theta energy: -6.731
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -94.196220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.419713 (E_RNA)
where:
Base-Base interactions energy: -65.273
where: short stacking energy: -25.885
Base-Backbone interact. energy: -0.486
local terms energy: -28.660261
where:
bonds (distance) C4'-P energy: -6.043
bonds (distance) P-C4' energy: -5.371
flat angles C4'-P-C4' energy: -4.526
flat angles P-C4'-P energy: -5.421
tors. eta vs tors. theta energy: -7.300
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -110.249170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.249170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.319700 (E_RNA)
where:
Base-Base interactions energy: -73.923
where: short stacking energy: -31.044
Base-Backbone interact. energy: -0.078
local terms energy: -36.318852
where:
bonds (distance) C4'-P energy: -6.997
bonds (distance) P-C4' energy: -8.097
flat angles C4'-P-C4' energy: -8.618
flat angles P-C4'-P energy: -3.678
tors. eta vs tors. theta energy: -8.929
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -105.816704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.816704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.840833 (E_RNA)
where:
Base-Base interactions energy: -72.853
where: short stacking energy: -30.146
Base-Backbone interact. energy: -0.396
local terms energy: -32.591425
where:
bonds (distance) C4'-P energy: -6.689
bonds (distance) P-C4' energy: -7.435
flat angles C4'-P-C4' energy: -5.392
flat angles P-C4'-P energy: -4.672
tors. eta vs tors. theta energy: -8.403
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -107.249510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.249510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.305963 (E_RNA)
where:
Base-Base interactions energy: -69.596
where: short stacking energy: -29.234
Base-Backbone interact. energy: -0.641
local terms energy: -37.069706
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -7.381
flat angles P-C4'-P energy: -5.987
tors. eta vs tors. theta energy: -7.673
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -101.250022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.250022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.250022 (E_RNA)
where:
Base-Base interactions energy: -68.081
where: short stacking energy: -25.474
Base-Backbone interact. energy: -0.000
local terms energy: -33.168651
where:
bonds (distance) C4'-P energy: -5.791
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -4.757
flat angles P-C4'-P energy: -6.619
tors. eta vs tors. theta energy: -7.653
Dist. restrs. and SS energy: 0.000 (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: 73
Temperature: 1.100000
Total energy: -100.299285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.372500 (E_RNA)
where:
Base-Base interactions energy: -64.505
where: short stacking energy: -27.501
Base-Backbone interact. energy: -1.454
local terms energy: -34.413307
where:
bonds (distance) C4'-P energy: -4.436
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -5.537
tors. eta vs tors. theta energy: -7.711
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -101.998740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.998740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.052380 (E_RNA)
where:
Base-Base interactions energy: -66.103
where: short stacking energy: -31.172
Base-Backbone interact. energy: -0.580
local terms energy: -35.370197
where:
bonds (distance) C4'-P energy: -6.981
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -8.988
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -5.784
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -100.150027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.150027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.275527 (E_RNA)
where:
Base-Base interactions energy: -68.060
where: short stacking energy: -28.744
Base-Backbone interact. energy: -1.116
local terms energy: -31.099227
where:
bonds (distance) C4'-P energy: -4.491
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.187
flat angles P-C4'-P energy: -4.903
tors. eta vs tors. theta energy: -6.882
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -95.767036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.767036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.781146 (E_RNA)
where:
Base-Base interactions energy: -65.525
where: short stacking energy: -21.579
Base-Backbone interact. energy: -0.478
local terms energy: -29.778611
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.516
flat angles P-C4'-P energy: -1.565
tors. eta vs tors. theta energy: -2.195
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -98.138309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.261414 (E_RNA)
where:
Base-Base interactions energy: -68.557
where: short stacking energy: -29.193
Base-Backbone interact. energy: -0.000
local terms energy: -29.704435
where:
bonds (distance) C4'-P energy: -3.273
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -6.321
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: -7.001
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -88.547066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.547066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.547066 (E_RNA)
where:
Base-Base interactions energy: -54.608
where: short stacking energy: -21.404
Base-Backbone interact. energy: 0.445
local terms energy: -34.384621
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -8.175
flat angles P-C4'-P energy: -6.468
tors. eta vs tors. theta energy: -4.321
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: 1, replica: 10
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -110.907606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.907606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.922047 (E_RNA)
where:
Base-Base interactions energy: -75.391
where: short stacking energy: -31.935
Base-Backbone interact. energy: 0.082
local terms energy: -35.612581
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -3.803
flat angles P-C4'-P energy: -4.229
tors. eta vs tors. theta energy: -9.680
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -108.309208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.309208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.309208 (E_RNA)
where:
Base-Base interactions energy: -71.657
where: short stacking energy: -30.789
Base-Backbone interact. energy: -0.069
local terms energy: -36.583713
where:
bonds (distance) C4'-P energy: -8.420
bonds (distance) P-C4' energy: -6.444
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -5.086
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: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -108.217860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.218852 (E_RNA)
where:
Base-Base interactions energy: -71.902
where: short stacking energy: -30.259
Base-Backbone interact. energy: -0.312
local terms energy: -36.004889
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -6.144
flat angles P-C4'-P energy: -5.258
tors. eta vs tors. theta energy: -7.348
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -107.887690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.887690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.893370 (E_RNA)
where:
Base-Base interactions energy: -73.926
where: short stacking energy: -29.952
Base-Backbone interact. energy: -0.870
local terms energy: -33.096844
where:
bonds (distance) C4'-P energy: -7.121
bonds (distance) P-C4' energy: -6.417
flat angles C4'-P-C4' energy: -6.761
flat angles P-C4'-P energy: -4.376
tors. eta vs tors. theta energy: -8.423
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -100.471632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.471632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.480327 (E_RNA)
where:
Base-Base interactions energy: -65.444
where: short stacking energy: -27.061
Base-Backbone interact. energy: -0.127
local terms energy: -34.909066
where:
bonds (distance) C4'-P energy: -6.015
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -8.971
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: -5.492
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -98.753831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.753831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.805409 (E_RNA)
where:
Base-Base interactions energy: -66.613
where: short stacking energy: -31.035
Base-Backbone interact. energy: -0.011
local terms energy: -32.180763
where:
bonds (distance) C4'-P energy: -6.743
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -6.731
flat angles P-C4'-P energy: -3.031
tors. eta vs tors. theta energy: -7.423
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -101.099338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.099338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.161689 (E_RNA)
where:
Base-Base interactions energy: -66.441
where: short stacking energy: -29.067
Base-Backbone interact. energy: -0.001
local terms energy: -34.720462
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -5.228
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -5.798
tors. eta vs tors. theta energy: -7.615
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -95.491061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.491061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.596975 (E_RNA)
where:
Base-Base interactions energy: -63.088
where: short stacking energy: -23.373
Base-Backbone interact. energy: -0.056
local terms energy: -32.453103
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -7.879
flat angles C4'-P-C4' energy: -7.289
flat angles P-C4'-P energy: -7.584
tors. eta vs tors. theta energy: -2.733
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -91.568498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.568498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.568498 (E_RNA)
where:
Base-Base interactions energy: -60.152
where: short stacking energy: -20.691
Base-Backbone interact. energy: -0.700
local terms energy: -30.716200
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -7.321
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -3.710
Dist. restrs. and SS energy: -0.000 (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: 74
Temperature: 1.350000
Total energy: -74.244150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.707908 (E_RNA)
where:
Base-Base interactions energy: -50.928
where: short stacking energy: -16.638
Base-Backbone interact. energy: 1.312
local terms energy: -26.092145
where:
bonds (distance) C4'-P energy: -6.744
bonds (distance) P-C4' energy: -5.406
flat angles C4'-P-C4' energy: -8.142
flat angles P-C4'-P energy: -2.042
tors. eta vs tors. theta energy: -3.758
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -109.030491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.030491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.030491 (E_RNA)
where:
Base-Base interactions energy: -72.911
where: short stacking energy: -30.404
Base-Backbone interact. energy: -0.456
local terms energy: -35.663252
where:
bonds (distance) C4'-P energy: -5.598
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -7.842
flat angles P-C4'-P energy: -4.220
tors. eta vs tors. theta energy: -9.729
Dist. restrs. and SS energy: -0.000 (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: 75
Temperature: 0.950000
Total energy: -109.306635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.306635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.336322 (E_RNA)
where:
Base-Base interactions energy: -68.655
where: short stacking energy: -30.791
Base-Backbone interact. energy: -0.611
local terms energy: -40.070072
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -8.303
flat angles P-C4'-P energy: -6.246
tors. eta vs tors. theta energy: -8.287
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -106.752706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.752706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.752706 (E_RNA)
where:
Base-Base interactions energy: -70.279
where: short stacking energy: -28.609
Base-Backbone interact. energy: -0.072
local terms energy: -36.400946
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -6.674
flat angles C4'-P-C4' energy: -8.519
flat angles P-C4'-P energy: -6.521
tors. eta vs tors. theta energy: -7.372
Dist. restrs. and SS energy: 0.000 (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: 75
Temperature: 1.050000
Total energy: -101.787595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.787595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.932054 (E_RNA)
where:
Base-Base interactions energy: -61.559
where: short stacking energy: -29.226
Base-Backbone interact. energy: -1.495
local terms energy: -38.877725
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -8.689
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -9.181
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -104.864948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.864948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.019915 (E_RNA)
where:
Base-Base interactions energy: -67.591
where: short stacking energy: -26.312
Base-Backbone interact. energy: -1.401
local terms energy: -36.027676
where:
bonds (distance) C4'-P energy: -7.497
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.153
flat angles P-C4'-P energy: -6.149
tors. eta vs tors. theta energy: -5.328
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -101.955492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.955492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.969996 (E_RNA)
where:
Base-Base interactions energy: -63.664
where: short stacking energy: -18.234
Base-Backbone interact. energy: -0.591
local terms energy: -37.714968
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.498
flat angles P-C4'-P energy: -6.027
tors. eta vs tors. theta energy: -8.353
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -101.055222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.055222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.055222 (E_RNA)
where:
Base-Base interactions energy: -64.385
where: short stacking energy: -28.071
Base-Backbone interact. energy: -1.284
local terms energy: -35.385830
where:
bonds (distance) C4'-P energy: -6.337
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -7.451
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: -7.235
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -97.365715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.464030 (E_RNA)
where:
Base-Base interactions energy: -63.214
where: short stacking energy: -25.559
Base-Backbone interact. energy: -0.894
local terms energy: -33.356255
where:
bonds (distance) C4'-P energy: -4.223
bonds (distance) P-C4' energy: -8.563
flat angles C4'-P-C4' energy: -8.255
flat angles P-C4'-P energy: -6.716
tors. eta vs tors. theta energy: -5.599
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -93.361008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.361008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.399544 (E_RNA)
where:
Base-Base interactions energy: -63.175
where: short stacking energy: -23.710
Base-Backbone interact. energy: -0.652
local terms energy: -29.572909
where:
bonds (distance) C4'-P energy: -5.037
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -6.042
flat angles P-C4'-P energy: -5.497
tors. eta vs tors. theta energy: -5.639
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -88.041206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.041206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.041206 (E_RNA)
where:
Base-Base interactions energy: -63.243
where: short stacking energy: -23.811
Base-Backbone interact. energy: -0.001
local terms energy: -24.797250
where:
bonds (distance) C4'-P energy: -6.445
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -2.847
flat angles P-C4'-P energy: -1.628
tors. eta vs tors. theta energy: -6.157
Dist. restrs. and SS energy: 0.000 (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: 76
Temperature: 0.900000
Total energy: -104.835935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.835935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.840671 (E_RNA)
where:
Base-Base interactions energy: -68.805
where: short stacking energy: -26.365
Base-Backbone interact. energy: -1.561
local terms energy: -34.474742
where:
bonds (distance) C4'-P energy: -4.657
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -7.247
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -7.628
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -107.320408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.320408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.421095 (E_RNA)
where:
Base-Base interactions energy: -72.524
where: short stacking energy: -31.148
Base-Backbone interact. energy: -0.000
local terms energy: -34.897048
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -2.480
flat angles P-C4'-P energy: -5.590
tors. eta vs tors. theta energy: -10.055
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -109.227901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.227901 (E_RNA)
where:
Base-Base interactions energy: -68.715
where: short stacking energy: -27.158
Base-Backbone interact. energy: -1.902
local terms energy: -38.610602
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -8.356
flat angles P-C4'-P energy: -6.442
tors. eta vs tors. theta energy: -6.416
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -101.268329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.268329 (E_RNA)
where:
Base-Base interactions energy: -68.258
where: short stacking energy: -28.116
Base-Backbone interact. energy: -0.386
local terms energy: -32.624359
where:
bonds (distance) C4'-P energy: -8.851
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -6.026
flat angles P-C4'-P energy: -2.845
tors. eta vs tors. theta energy: -7.179
Dist. restrs. and SS energy: 0.000 (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: 76
Temperature: 1.100000
Total energy: -101.401323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.401323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.415040 (E_RNA)
where:
Base-Base interactions energy: -69.799
where: short stacking energy: -27.390
Base-Backbone interact. energy: -0.683
local terms energy: -30.933004
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -4.548
flat angles P-C4'-P energy: -4.622
tors. eta vs tors. theta energy: -5.656
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -97.261336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.261336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.370551 (E_RNA)
where:
Base-Base interactions energy: -63.566
where: short stacking energy: -26.937
Base-Backbone interact. energy: -0.000
local terms energy: -33.804717
where:
bonds (distance) C4'-P energy: -6.540
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -7.553
flat angles P-C4'-P energy: -6.034
tors. eta vs tors. theta energy: -6.146
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -103.796523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.796523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.796523 (E_RNA)
where:
Base-Base interactions energy: -70.911
where: short stacking energy: -28.487
Base-Backbone interact. energy: -0.024
local terms energy: -32.861872
where:
bonds (distance) C4'-P energy: -6.157
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -1.558
tors. eta vs tors. theta energy: -7.699
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: 8, replica: 3
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -105.458710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.458710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.458710 (E_RNA)
where:
Base-Base interactions energy: -69.720
where: short stacking energy: -27.500
Base-Backbone interact. energy: -0.715
local terms energy: -35.023776
where:
bonds (distance) C4'-P energy: -6.156
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -8.757
flat angles P-C4'-P energy: -5.056
tors. eta vs tors. theta energy: -6.941
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: 9, replica: 4
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -90.500541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.668479 (E_RNA)
where:
Base-Base interactions energy: -59.345
where: short stacking energy: -24.915
Base-Backbone interact. energy: -0.287
local terms energy: -31.036310
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -4.333
flat angles P-C4'-P energy: -5.177
tors. eta vs tors. theta energy: -5.119
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -93.612665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.612665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.644945 (E_RNA)
where:
Base-Base interactions energy: -61.225
where: short stacking energy: -23.056
Base-Backbone interact. energy: -0.089
local terms energy: -32.331217
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -8.318
flat angles C4'-P-C4' energy: -7.854
flat angles P-C4'-P energy: -2.246
tors. eta vs tors. theta energy: -5.216
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -108.963594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.963594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.963594 (E_RNA)
where:
Base-Base interactions energy: -76.439
where: short stacking energy: -31.931
Base-Backbone interact. energy: -0.524
local terms energy: -32.001023
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -5.765
flat angles C4'-P-C4' energy: -7.738
flat angles P-C4'-P energy: -4.884
tors. eta vs tors. theta energy: -6.809
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: 2, replica: 8
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -110.100159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.100159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.100159 (E_RNA)
where:
Base-Base interactions energy: -74.129
where: short stacking energy: -31.581
Base-Backbone interact. energy: -1.909
local terms energy: -34.061853
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -5.048
flat angles C4'-P-C4' energy: -7.104
flat angles P-C4'-P energy: -7.646
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 0.000 (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: 77
Temperature: 1.000000
Total energy: -105.224011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.224011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.252420 (E_RNA)
where:
Base-Base interactions energy: -67.571
where: short stacking energy: -30.963
Base-Backbone interact. energy: -0.171
local terms energy: -37.510592
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -9.098
flat angles C4'-P-C4' energy: -6.969
flat angles P-C4'-P energy: -6.103
tors. eta vs tors. theta energy: -7.390
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -100.922079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.922079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.922079 (E_RNA)
where:
Base-Base interactions energy: -67.544
where: short stacking energy: -27.350
Base-Backbone interact. energy: -0.068
local terms energy: -33.309845
where:
bonds (distance) C4'-P energy: -6.569
bonds (distance) P-C4' energy: -7.967
flat angles C4'-P-C4' energy: -8.868
flat angles P-C4'-P energy: -4.691
tors. eta vs tors. theta energy: -5.215
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: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -100.232494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.232494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.469155 (E_RNA)
where:
Base-Base interactions energy: -68.601
where: short stacking energy: -30.540
Base-Backbone interact. energy: -1.158
local terms energy: -30.709676
where:
bonds (distance) C4'-P energy: -4.436
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.941
flat angles P-C4'-P energy: -3.175
tors. eta vs tors. theta energy: -6.063
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -99.767799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.767799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.780749 (E_RNA)
where:
Base-Base interactions energy: -68.649
where: short stacking energy: -25.256
Base-Backbone interact. energy: -0.048
local terms energy: -31.083456
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -6.241
flat angles C4'-P-C4' energy: -5.652
flat angles P-C4'-P energy: -5.427
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -99.366730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.366730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.383935 (E_RNA)
where:
Base-Base interactions energy: -67.055
where: short stacking energy: -25.870
Base-Backbone interact. energy: -0.898
local terms energy: -31.430601
where:
bonds (distance) C4'-P energy: -5.687
bonds (distance) P-C4' energy: -6.357
flat angles C4'-P-C4' energy: -4.107
flat angles P-C4'-P energy: -7.301
tors. eta vs tors. theta energy: -7.978
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -99.590348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.590348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.618653 (E_RNA)
where:
Base-Base interactions energy: -67.964
where: short stacking energy: -27.046
Base-Backbone interact. energy: -1.467
local terms energy: -30.188159
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -6.001
flat angles C4'-P-C4' energy: -5.919
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: -6.267
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -94.633494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.633494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.638706 (E_RNA)
where:
Base-Base interactions energy: -64.348
where: short stacking energy: -19.914
Base-Backbone interact. energy: -0.655
local terms energy: -29.636209
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -4.185
flat angles C4'-P-C4' energy: -7.776
flat angles P-C4'-P energy: -4.272
tors. eta vs tors. theta energy: -5.575
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -92.492274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.492274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.561516 (E_RNA)
where:
Base-Base interactions energy: -60.649
where: short stacking energy: -21.856
Base-Backbone interact. energy: -1.952
local terms energy: -29.960665
where:
bonds (distance) C4'-P energy: -3.204
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.055
flat angles P-C4'-P energy: -5.881
tors. eta vs tors. theta energy: -6.362
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -109.989141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.989141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.992378 (E_RNA)
where:
Base-Base interactions energy: -74.253
where: short stacking energy: -30.088
Base-Backbone interact. energy: -0.511
local terms energy: -35.228803
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -7.650
flat angles C4'-P-C4' energy: -7.378
flat angles P-C4'-P energy: -4.134
tors. eta vs tors. theta energy: -8.151
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -108.937048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.937048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.937048 (E_RNA)
where:
Base-Base interactions energy: -74.641
where: short stacking energy: -28.909
Base-Backbone interact. energy: -0.488
local terms energy: -33.807758
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -7.614
flat angles P-C4'-P energy: -3.896
tors. eta vs tors. theta energy: -6.335
Dist. restrs. and SS energy: 0.000 (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: 78
Temperature: 1.000000
Total energy: -103.122947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.122947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.122947 (E_RNA)
where:
Base-Base interactions energy: -66.268
where: short stacking energy: -26.631
Base-Backbone interact. energy: -0.748
local terms energy: -36.107262
where:
bonds (distance) C4'-P energy: -5.563
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -8.951
flat angles P-C4'-P energy: -6.114
tors. eta vs tors. theta energy: -6.674
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: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -103.198777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.198777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.290345 (E_RNA)
where:
Base-Base interactions energy: -68.640
where: short stacking energy: -28.663
Base-Backbone interact. energy: -0.614
local terms energy: -34.036569
where:
bonds (distance) C4'-P energy: -5.423
bonds (distance) P-C4' energy: -7.865
flat angles C4'-P-C4' energy: -7.041
flat angles P-C4'-P energy: -5.170
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -103.294942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.294942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.294942 (E_RNA)
where:
Base-Base interactions energy: -70.953
where: short stacking energy: -26.099
Base-Backbone interact. energy: -0.967
local terms energy: -31.374815
where:
bonds (distance) C4'-P energy: -3.771
bonds (distance) P-C4' energy: -8.246
flat angles C4'-P-C4' energy: -6.544
flat angles P-C4'-P energy: -4.980
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: -0.000 (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: 78
Temperature: 1.150000
Total energy: -100.016370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.016370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.043147 (E_RNA)
where:
Base-Base interactions energy: -65.007
where: short stacking energy: -27.929
Base-Backbone interact. energy: -0.479
local terms energy: -34.557363
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -3.525
tors. eta vs tors. theta energy: -8.533
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -96.432836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.432836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.432836 (E_RNA)
where:
Base-Base interactions energy: -67.642
where: short stacking energy: -24.946
Base-Backbone interact. energy: -0.041
local terms energy: -28.748929
where:
bonds (distance) C4'-P energy: -3.184
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.645
flat angles P-C4'-P energy: -1.996
tors. eta vs tors. theta energy: -8.465
Dist. restrs. and SS energy: -0.000 (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: 78
Temperature: 1.250000
Total energy: -92.599606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.599606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.634904 (E_RNA)
where:
Base-Base interactions energy: -59.772
where: short stacking energy: -23.451
Base-Backbone interact. energy: -0.238
local terms energy: -32.624916
where:
bonds (distance) C4'-P energy: -5.444
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.324
flat angles P-C4'-P energy: -3.210
tors. eta vs tors. theta energy: -7.982
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -91.933079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.933079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.956117 (E_RNA)
where:
Base-Base interactions energy: -63.172
where: short stacking energy: -23.449
Base-Backbone interact. energy: -0.304
local terms energy: -28.479346
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -3.854
flat angles C4'-P-C4' energy: -6.492
flat angles P-C4'-P energy: -5.488
tors. eta vs tors. theta energy: -5.715
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -90.717073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.717073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.734904 (E_RNA)
where:
Base-Base interactions energy: -59.627
where: short stacking energy: -20.383
Base-Backbone interact. energy: -0.056
local terms energy: -31.051456
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -6.880
flat angles P-C4'-P energy: -4.915
tors. eta vs tors. theta energy: -3.314
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -105.684948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.684948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.684948 (E_RNA)
where:
Base-Base interactions energy: -73.867
where: short stacking energy: -27.424
Base-Backbone interact. energy: -0.998
local terms energy: -30.820078
where:
bonds (distance) C4'-P energy: -5.705
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -4.962
flat angles P-C4'-P energy: -5.746
tors. eta vs tors. theta energy: -5.582
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -106.233894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.233894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.293475 (E_RNA)
where:
Base-Base interactions energy: -72.944
where: short stacking energy: -30.179
Base-Backbone interact. energy: -0.021
local terms energy: -33.328014
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -7.843
flat angles C4'-P-C4' energy: -8.446
flat angles P-C4'-P energy: -2.105
tors. eta vs tors. theta energy: -7.570
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -108.077511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.077511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.310824 (E_RNA)
where:
Base-Base interactions energy: -66.759
where: short stacking energy: -28.142
Base-Backbone interact. energy: -2.033
local terms energy: -39.518960
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.128
flat angles P-C4'-P energy: -6.888
tors. eta vs tors. theta energy: -7.932
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -105.243829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.243829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.488228 (E_RNA)
where:
Base-Base interactions energy: -68.935
where: short stacking energy: -32.460
Base-Backbone interact. energy: -0.886
local terms energy: -35.666408
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.037
flat angles C4'-P-C4' energy: -6.624
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -8.655
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -100.572350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.572350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.620412 (E_RNA)
where:
Base-Base interactions energy: -68.357
where: short stacking energy: -28.156
Base-Backbone interact. energy: -0.817
local terms energy: -31.445484
where:
bonds (distance) C4'-P energy: -4.855
bonds (distance) P-C4' energy: -7.048
flat angles C4'-P-C4' energy: -7.184
flat angles P-C4'-P energy: -6.955
tors. eta vs tors. theta energy: -5.403
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -95.283856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.283856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.325381 (E_RNA)
where:
Base-Base interactions energy: -62.862
where: short stacking energy: -24.563
Base-Backbone interact. energy: -0.089
local terms energy: -32.373562
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -7.997
flat angles P-C4'-P energy: -4.545
tors. eta vs tors. theta energy: -4.412
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -91.413892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.413892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.413892 (E_RNA)
where:
Base-Base interactions energy: -63.351
where: short stacking energy: -26.729
Base-Backbone interact. energy: 0.240
local terms energy: -28.302853
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -6.224
flat angles C4'-P-C4' energy: -8.332
flat angles P-C4'-P energy: -1.636
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: 8, replica: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -85.934126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.934126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.545703 (E_RNA)
where:
Base-Base interactions energy: -58.432
where: short stacking energy: -25.172
Base-Backbone interact. energy: -0.001
local terms energy: -31.112948
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -4.102
flat angles C4'-P-C4' energy: -6.640
flat angles P-C4'-P energy: -4.782
tors. eta vs tors. theta energy: -6.560
Dist. restrs. and SS energy: 3.612 (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: 79
Temperature: 1.300000
Total energy: -96.903527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.903527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.903527 (E_RNA)
where:
Base-Base interactions energy: -62.311
where: short stacking energy: -26.942
Base-Backbone interact. energy: -0.655
local terms energy: -33.937480
where:
bonds (distance) C4'-P energy: -7.489
bonds (distance) P-C4' energy: -8.576
flat angles C4'-P-C4' energy: -8.725
flat angles P-C4'-P energy: -3.811
tors. eta vs tors. theta energy: -5.338
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: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -88.937426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.069010 (E_RNA)
where:
Base-Base interactions energy: -58.453
where: short stacking energy: -21.019
Base-Backbone interact. energy: -0.095
local terms energy: -30.520700
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.159
flat angles P-C4'-P energy: -4.463
tors. eta vs tors. theta energy: -5.263
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -109.631707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.631707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.681541 (E_RNA)
where:
Base-Base interactions energy: -71.680
where: short stacking energy: -28.288
Base-Backbone interact. energy: -0.648
local terms energy: -37.354079
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.967
flat angles C4'-P-C4' energy: -8.029
flat angles P-C4'-P energy: -3.768
tors. eta vs tors. theta energy: -9.087
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -106.704942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.704942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.742100 (E_RNA)
where:
Base-Base interactions energy: -66.149
where: short stacking energy: -27.210
Base-Backbone interact. energy: -0.679
local terms energy: -39.914309
where:
bonds (distance) C4'-P energy: -7.948
bonds (distance) P-C4' energy: -7.489
flat angles C4'-P-C4' energy: -8.466
flat angles P-C4'-P energy: -7.704
tors. eta vs tors. theta energy: -8.308
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -104.714168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.714168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.729581 (E_RNA)
where:
Base-Base interactions energy: -68.836
where: short stacking energy: -26.347
Base-Backbone interact. energy: -0.979
local terms energy: -34.914218
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -6.465
flat angles P-C4'-P energy: -3.205
tors. eta vs tors. theta energy: -8.958
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -104.610710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.610710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.683577 (E_RNA)
where:
Base-Base interactions energy: -68.087
where: short stacking energy: -26.727
Base-Backbone interact. energy: -0.874
local terms energy: -35.722442
where:
bonds (distance) C4'-P energy: -7.783
bonds (distance) P-C4' energy: -6.332
flat angles C4'-P-C4' energy: -7.095
flat angles P-C4'-P energy: -6.073
tors. eta vs tors. theta energy: -8.438
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -100.747167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.747167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.767492 (E_RNA)
where:
Base-Base interactions energy: -66.392
where: short stacking energy: -26.418
Base-Backbone interact. energy: 0.813
local terms energy: -35.189317
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -4.424
flat angles P-C4'-P energy: -5.145
tors. eta vs tors. theta energy: -9.145
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -102.868851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.868851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.029893 (E_RNA)
where:
Base-Base interactions energy: -66.593
where: short stacking energy: -28.138
Base-Backbone interact. energy: -1.347
local terms energy: -35.089373
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.981
flat angles P-C4'-P energy: -4.550
tors. eta vs tors. theta energy: -7.945
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -101.080752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.080752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.082062 (E_RNA)
where:
Base-Base interactions energy: -67.246
where: short stacking energy: -28.266
Base-Backbone interact. energy: -0.517
local terms energy: -33.318587
where:
bonds (distance) C4'-P energy: -3.765
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -7.761
flat angles P-C4'-P energy: -5.914
tors. eta vs tors. theta energy: -6.996
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -94.840815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.840815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.876914 (E_RNA)
where:
Base-Base interactions energy: -67.450
where: short stacking energy: -24.481
Base-Backbone interact. energy: -0.003
local terms energy: -27.424284
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -2.766
flat angles C4'-P-C4' energy: -7.795
flat angles P-C4'-P energy: -3.770
tors. eta vs tors. theta energy: -6.366
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -96.366224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.366224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.502332 (E_RNA)
where:
Base-Base interactions energy: -60.865
where: short stacking energy: -26.344
Base-Backbone interact. energy: -0.410
local terms energy: -35.227945
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -7.063
flat angles C4'-P-C4' energy: -8.344
flat angles P-C4'-P energy: -6.239
tors. eta vs tors. theta energy: -7.654
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -90.357370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.357370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.364989 (E_RNA)
where:
Base-Base interactions energy: -59.775
where: short stacking energy: -22.528
Base-Backbone interact. energy: -0.953
local terms energy: -29.637207
where:
bonds (distance) C4'-P energy: -5.229
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.823
flat angles P-C4'-P energy: -2.809
tors. eta vs tors. theta energy: -4.885
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -107.961272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.243238 (E_RNA)
where:
Base-Base interactions energy: -70.363
where: short stacking energy: -30.904
Base-Backbone interact. energy: -0.027
local terms energy: -37.852636
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.974
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -8.090
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -108.801645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.801645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.818397 (E_RNA)
where:
Base-Base interactions energy: -69.386
where: short stacking energy: -27.847
Base-Backbone interact. energy: -2.187
local terms energy: -37.245126
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -7.743
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -7.427
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -104.183871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.183871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.266444 (E_RNA)
where:
Base-Base interactions energy: -70.768
where: short stacking energy: -28.539
Base-Backbone interact. energy: -0.006
local terms energy: -33.492964
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.419
flat angles P-C4'-P energy: -4.753
tors. eta vs tors. theta energy: -5.976
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -108.706675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.706675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.706675 (E_RNA)
where:
Base-Base interactions energy: -69.809
where: short stacking energy: -28.667
Base-Backbone interact. energy: -0.015
local terms energy: -38.882521
where:
bonds (distance) C4'-P energy: -7.331
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -9.326
flat angles P-C4'-P energy: -4.311
tors. eta vs tors. theta energy: -9.087
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: 5, replica: 4
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -99.134303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.134303 (E_RNA)
where:
Base-Base interactions energy: -66.179
where: short stacking energy: -24.643
Base-Backbone interact. energy: -1.215
local terms energy: -31.739365
where:
bonds (distance) C4'-P energy: -4.301
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -7.021
flat angles P-C4'-P energy: -4.332
tors. eta vs tors. theta energy: -8.062
Dist. restrs. and SS energy: -0.000 (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: 81
Temperature: 1.150000
Total energy: -100.330599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.330599 (E_RNA)
where:
Base-Base interactions energy: -66.981
where: short stacking energy: -25.628
Base-Backbone interact. energy: -0.514
local terms energy: -32.835711
where:
bonds (distance) C4'-P energy: -5.455
bonds (distance) P-C4' energy: -5.793
flat angles C4'-P-C4' energy: -7.885
flat angles P-C4'-P energy: -6.550
tors. eta vs tors. theta energy: -7.151
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: 7, replica: 1
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -97.096846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.096846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.131062 (E_RNA)
where:
Base-Base interactions energy: -62.396
where: short stacking energy: -23.201
Base-Backbone interact. energy: -0.885
local terms energy: -33.850465
where:
bonds (distance) C4'-P energy: -6.230
bonds (distance) P-C4' energy: -6.668
flat angles C4'-P-C4' energy: -8.510
flat angles P-C4'-P energy: -4.816
tors. eta vs tors. theta energy: -7.627
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -92.596776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.596776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.654377 (E_RNA)
where:
Base-Base interactions energy: -58.943
where: short stacking energy: -22.032
Base-Backbone interact. energy: -0.076
local terms energy: -33.635104
where:
bonds (distance) C4'-P energy: -5.838
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -8.608
flat angles P-C4'-P energy: -5.520
tors. eta vs tors. theta energy: -6.591
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -91.981230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.981230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.981230 (E_RNA)
where:
Base-Base interactions energy: -63.421
where: short stacking energy: -26.370
Base-Backbone interact. energy: -0.097
local terms energy: -28.463126
where:
bonds (distance) C4'-P energy: -6.735
bonds (distance) P-C4' energy: -3.194
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -6.078
tors. eta vs tors. theta energy: -4.146
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: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -92.077246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.077246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.092309 (E_RNA)
where:
Base-Base interactions energy: -63.167
where: short stacking energy: -23.732
Base-Backbone interact. energy: 0.650
local terms energy: -29.574941
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -3.448
flat angles C4'-P-C4' energy: -6.341
flat angles P-C4'-P energy: -5.509
tors. eta vs tors. theta energy: -5.534
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -104.763742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.763742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.843861 (E_RNA)
where:
Base-Base interactions energy: -68.456
where: short stacking energy: -31.117
Base-Backbone interact. energy: -0.001
local terms energy: -36.386365
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -8.301
flat angles P-C4'-P energy: -5.485
tors. eta vs tors. theta energy: -6.087
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -106.501358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.561899 (E_RNA)
where:
Base-Base interactions energy: -69.247
where: short stacking energy: -26.901
Base-Backbone interact. energy: -0.833
local terms energy: -36.482133
where:
bonds (distance) C4'-P energy: -7.730
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.770
flat angles P-C4'-P energy: -3.481
tors. eta vs tors. theta energy: -7.153
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -106.064373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.091014 (E_RNA)
where:
Base-Base interactions energy: -67.211
where: short stacking energy: -29.192
Base-Backbone interact. energy: -0.655
local terms energy: -38.224986
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.989
flat angles P-C4'-P energy: -5.240
tors. eta vs tors. theta energy: -8.957
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -105.341281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.341281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.399298 (E_RNA)
where:
Base-Base interactions energy: -71.270
where: short stacking energy: -29.849
Base-Backbone interact. energy: -0.000
local terms energy: -34.129262
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -5.806
flat angles P-C4'-P energy: -3.929
tors. eta vs tors. theta energy: -8.253
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -94.031021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.031021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.375926 (E_RNA)
where:
Base-Base interactions energy: -62.996
where: short stacking energy: -26.967
Base-Backbone interact. energy: -0.008
local terms energy: -31.372566
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.604
flat angles P-C4'-P energy: -4.416
tors. eta vs tors. theta energy: -5.119
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -104.094854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.094854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.094854 (E_RNA)
where:
Base-Base interactions energy: -66.515
where: short stacking energy: -28.604
Base-Backbone interact. energy: -0.003
local terms energy: -37.576519
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.959
flat angles P-C4'-P energy: -4.603
tors. eta vs tors. theta energy: -8.417
Dist. restrs. and SS energy: -0.000 (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: 82
Temperature: 1.200000
Total energy: -93.239935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.239935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.342506 (E_RNA)
where:
Base-Base interactions energy: -60.271
where: short stacking energy: -24.105
Base-Backbone interact. energy: -0.043
local terms energy: -33.028395
where:
bonds (distance) C4'-P energy: -5.990
bonds (distance) P-C4' energy: -9.028
flat angles C4'-P-C4' energy: -5.249
flat angles P-C4'-P energy: -5.370
tors. eta vs tors. theta energy: -7.391
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -92.235587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.269006 (E_RNA)
where:
Base-Base interactions energy: -59.178
where: short stacking energy: -21.264
Base-Backbone interact. energy: -0.412
local terms energy: -32.679540
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -5.946
flat angles P-C4'-P energy: -5.188
tors. eta vs tors. theta energy: -6.889
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -96.184437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.184437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.219466 (E_RNA)
where:
Base-Base interactions energy: -65.160
where: short stacking energy: -25.973
Base-Backbone interact. energy: -0.000
local terms energy: -31.059369
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -5.148
flat angles C4'-P-C4' energy: -4.494
flat angles P-C4'-P energy: -3.730
tors. eta vs tors. theta energy: -9.362
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -91.794461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.794461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.852773 (E_RNA)
where:
Base-Base interactions energy: -67.765
where: short stacking energy: -25.307
Base-Backbone interact. energy: 1.200
local terms energy: -25.287671
where:
bonds (distance) C4'-P energy: -5.572
bonds (distance) P-C4' energy: -2.512
flat angles C4'-P-C4' energy: -6.383
flat angles P-C4'-P energy: -5.981
tors. eta vs tors. theta energy: -4.840
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -109.606428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.606428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.606428 (E_RNA)
where:
Base-Base interactions energy: -73.801
where: short stacking energy: -31.002
Base-Backbone interact. energy: -0.001
local terms energy: -35.804912
where:
bonds (distance) C4'-P energy: -7.129
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -6.354
flat angles P-C4'-P energy: -5.057
tors. eta vs tors. theta energy: -8.143
Dist. restrs. and SS energy: 0.000 (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: 83
Temperature: 0.950000
Total energy: -105.325871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.325871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.325871 (E_RNA)
where:
Base-Base interactions energy: -66.488
where: short stacking energy: -29.776
Base-Backbone interact. energy: -1.423
local terms energy: -37.415120
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -8.382
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -7.447
Dist. restrs. and SS energy: 0.000 (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: 83
Temperature: 1.000000
Total energy: -99.948709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.948709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.948709 (E_RNA)
where:
Base-Base interactions energy: -64.035
where: short stacking energy: -24.317
Base-Backbone interact. energy: -0.624
local terms energy: -35.289171
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -8.490
flat angles P-C4'-P energy: -4.878
tors. eta vs tors. theta energy: -5.701
Dist. restrs. and SS energy: 0.000 (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: 83
Temperature: 1.050000
Total energy: -105.033557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.033557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.053994 (E_RNA)
where:
Base-Base interactions energy: -68.121
where: short stacking energy: -28.957
Base-Backbone interact. energy: -0.677
local terms energy: -36.256218
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -8.121
flat angles C4'-P-C4' energy: -8.810
flat angles P-C4'-P energy: -5.306
tors. eta vs tors. theta energy: -6.828
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -100.108027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.108027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.140197 (E_RNA)
where:
Base-Base interactions energy: -67.681
where: short stacking energy: -27.569
Base-Backbone interact. energy: -1.074
local terms energy: -31.385669
where:
bonds (distance) C4'-P energy: -5.323
bonds (distance) P-C4' energy: -5.055
flat angles C4'-P-C4' energy: -6.873
flat angles P-C4'-P energy: -7.251
tors. eta vs tors. theta energy: -6.884
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -98.678363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.678363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.473832 (E_RNA)
where:
Base-Base interactions energy: -63.450
where: short stacking energy: -27.533
Base-Backbone interact. energy: -0.804
local terms energy: -35.219051
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.618
flat angles P-C4'-P energy: -6.245
tors. eta vs tors. theta energy: -5.468
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -99.382148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.382148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.382148 (E_RNA)
where:
Base-Base interactions energy: -64.755
where: short stacking energy: -27.004
Base-Backbone interact. energy: -1.187
local terms energy: -33.440216
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: -2.615
tors. eta vs tors. theta energy: -8.376
Dist. restrs. and SS energy: -0.000 (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: 83
Temperature: 1.250000
Total energy: -93.593479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.593479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.697437 (E_RNA)
where:
Base-Base interactions energy: -65.579
where: short stacking energy: -27.784
Base-Backbone interact. energy: -0.076
local terms energy: -28.042449
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -5.957
flat angles C4'-P-C4' energy: -7.491
flat angles P-C4'-P energy: -3.174
tors. eta vs tors. theta energy: -3.203
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -94.555220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.555220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.593241 (E_RNA)
where:
Base-Base interactions energy: -59.690
where: short stacking energy: -24.799
Base-Backbone interact. energy: 0.545
local terms energy: -35.448107
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.394
flat angles P-C4'-P energy: -2.611
tors. eta vs tors. theta energy: -7.228
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -88.967597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.967597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.998568 (E_RNA)
where:
Base-Base interactions energy: -59.755
where: short stacking energy: -23.789
Base-Backbone interact. energy: 0.496
local terms energy: -29.740254
where:
bonds (distance) C4'-P energy: -5.978
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -8.765
flat angles P-C4'-P energy: -1.067
tors. eta vs tors. theta energy: -5.508
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -108.577215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.577215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.577215 (E_RNA)
where:
Base-Base interactions energy: -75.145
where: short stacking energy: -31.972
Base-Backbone interact. energy: -0.011
local terms energy: -33.420743
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -6.176
flat angles C4'-P-C4' energy: -6.247
flat angles P-C4'-P energy: -5.256
tors. eta vs tors. theta energy: -8.837
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: 2, replica: 8
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -106.595160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.595160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.600881 (E_RNA)
where:
Base-Base interactions energy: -70.153
where: short stacking energy: -27.452
Base-Backbone interact. energy: -0.719
local terms energy: -35.728796
where:
bonds (distance) C4'-P energy: -7.046
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.655
flat angles P-C4'-P energy: -3.757
tors. eta vs tors. theta energy: -8.394
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -111.421692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.421692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.424317 (E_RNA)
where:
Base-Base interactions energy: -75.261
where: short stacking energy: -28.905
Base-Backbone interact. energy: -0.000
local terms energy: -36.163488
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -4.899
flat angles P-C4'-P energy: -5.849
tors. eta vs tors. theta energy: -7.904
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -100.822768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.836654 (E_RNA)
where:
Base-Base interactions energy: -66.084
where: short stacking energy: -27.062
Base-Backbone interact. energy: -2.138
local terms energy: -32.615067
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -6.284
flat angles C4'-P-C4' energy: -7.610
flat angles P-C4'-P energy: -5.679
tors. eta vs tors. theta energy: -6.361
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -105.069101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.069101 (E_RNA)
where:
Base-Base interactions energy: -67.939
where: short stacking energy: -25.343
Base-Backbone interact. energy: -1.877
local terms energy: -35.253025
where:
bonds (distance) C4'-P energy: -5.998
bonds (distance) P-C4' energy: -7.812
flat angles C4'-P-C4' energy: -8.388
flat angles P-C4'-P energy: -5.973
tors. eta vs tors. theta energy: -7.081
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: 6, replica: 3
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -98.564711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.564711 (E_RNA)
where:
Base-Base interactions energy: -66.170
where: short stacking energy: -28.124
Base-Backbone interact. energy: -0.336
local terms energy: -32.057975
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -7.573
flat angles P-C4'-P energy: -0.506
tors. eta vs tors. theta energy: -9.175
Dist. restrs. and SS energy: 0.000 (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: 1.200000
Total energy: -96.589683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.589683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.717273 (E_RNA)
where:
Base-Base interactions energy: -62.081
where: short stacking energy: -25.289
Base-Backbone interact. energy: -0.002
local terms energy: -34.633444
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -6.582
flat angles C4'-P-C4' energy: -5.824
flat angles P-C4'-P energy: -7.313
tors. eta vs tors. theta energy: -7.442
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -98.630302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.630302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.645060 (E_RNA)
where:
Base-Base interactions energy: -64.599
where: short stacking energy: -22.816
Base-Backbone interact. energy: -1.324
local terms energy: -32.721533
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -6.622
flat angles C4'-P-C4' energy: -7.203
flat angles P-C4'-P energy: -6.212
tors. eta vs tors. theta energy: -6.314
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -91.474370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.474370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.500290 (E_RNA)
where:
Base-Base interactions energy: -63.164
where: short stacking energy: -24.756
Base-Backbone interact. energy: -0.077
local terms energy: -28.259368
where:
bonds (distance) C4'-P energy: -3.689
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -8.500
flat angles P-C4'-P energy: -4.935
tors. eta vs tors. theta energy: -2.964
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -77.180039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.180039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.200554 (E_RNA)
where:
Base-Base interactions energy: -53.772
where: short stacking energy: -24.593
Base-Backbone interact. energy: -0.001
local terms energy: -23.427116
where:
bonds (distance) C4'-P energy: -0.608
bonds (distance) P-C4' energy: -7.501
flat angles C4'-P-C4' energy: -9.057
flat angles P-C4'-P energy: -2.933
tors. eta vs tors. theta energy: -3.328
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -107.069881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.069881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.095131 (E_RNA)
where:
Base-Base interactions energy: -70.576
where: short stacking energy: -27.332
Base-Backbone interact. energy: -1.652
local terms energy: -34.867907
where:
bonds (distance) C4'-P energy: -7.266
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -8.287
flat angles P-C4'-P energy: -4.549
tors. eta vs tors. theta energy: -6.723
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -104.023569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.023569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.067835 (E_RNA)
where:
Base-Base interactions energy: -68.280
where: short stacking energy: -30.082
Base-Backbone interact. energy: -0.644
local terms energy: -35.143775
where:
bonds (distance) C4'-P energy: -4.639
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.039
flat angles P-C4'-P energy: -6.811
tors. eta vs tors. theta energy: -7.800
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -108.037915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.037915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.081355 (E_RNA)
where:
Base-Base interactions energy: -71.019
where: short stacking energy: -28.852
Base-Backbone interact. energy: -1.596
local terms energy: -35.466503
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -5.439
flat angles P-C4'-P energy: -4.952
tors. eta vs tors. theta energy: -8.770
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -103.251196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.251196 (E_RNA)
where:
Base-Base interactions energy: -65.281
where: short stacking energy: -23.625
Base-Backbone interact. energy: -1.280
local terms energy: -36.690184
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.678
flat angles P-C4'-P energy: -4.361
tors. eta vs tors. theta energy: -7.679
Dist. restrs. and SS energy: -0.000 (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: 85
Temperature: 1.100000
Total energy: -107.278849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.278849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.278849 (E_RNA)
where:
Base-Base interactions energy: -72.303
where: short stacking energy: -29.428
Base-Backbone interact. energy: -0.741
local terms energy: -34.234640
where:
bonds (distance) C4'-P energy: -7.936
bonds (distance) P-C4' energy: -7.238
flat angles C4'-P-C4' energy: -6.303
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -8.271
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: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -102.598754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.598754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.598754 (E_RNA)
where:
Base-Base interactions energy: -68.762
where: short stacking energy: -28.337
Base-Backbone interact. energy: -1.416
local terms energy: -32.419897
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -5.465
flat angles P-C4'-P energy: -5.600
tors. eta vs tors. theta energy: -5.774
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -94.464353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.464353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.477562 (E_RNA)
where:
Base-Base interactions energy: -61.434
where: short stacking energy: -24.459
Base-Backbone interact. energy: -0.584
local terms energy: -32.459919
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -9.027
flat angles P-C4'-P energy: -1.425
tors. eta vs tors. theta energy: -5.294
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -95.369551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.369551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.509920 (E_RNA)
where:
Base-Base interactions energy: -62.539
where: short stacking energy: -20.972
Base-Backbone interact. energy: -0.651
local terms energy: -32.319986
where:
bonds (distance) C4'-P energy: -6.991
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.437
flat angles P-C4'-P energy: -4.219
tors. eta vs tors. theta energy: -4.783
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -96.360385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.360385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.411412 (E_RNA)
where:
Base-Base interactions energy: -60.742
where: short stacking energy: -22.226
Base-Backbone interact. energy: -0.428
local terms energy: -35.240856
where:
bonds (distance) C4'-P energy: -6.142
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -8.031
flat angles P-C4'-P energy: -4.266
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -94.562154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.562154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.672886 (E_RNA)
where:
Base-Base interactions energy: -65.603
where: short stacking energy: -25.819
Base-Backbone interact. energy: -0.001
local terms energy: -29.068632
where:
bonds (distance) C4'-P energy: -5.904
bonds (distance) P-C4' energy: -6.583
flat angles C4'-P-C4' energy: -4.295
flat angles P-C4'-P energy: -6.395
tors. eta vs tors. theta energy: -5.892
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -107.234266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.234266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.234266 (E_RNA)
where:
Base-Base interactions energy: -70.024
where: short stacking energy: -27.871
Base-Backbone interact. energy: -0.240
local terms energy: -36.970375
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.556
flat angles P-C4'-P energy: -5.598
tors. eta vs tors. theta energy: -7.385
Dist. restrs. and SS energy: 0.000 (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: 86
Temperature: 0.950000
Total energy: -104.993927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.993927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.993927 (E_RNA)
where:
Base-Base interactions energy: -70.678
where: short stacking energy: -27.838
Base-Backbone interact. energy: -0.806
local terms energy: -33.509964
where:
bonds (distance) C4'-P energy: -7.385
bonds (distance) P-C4' energy: -6.327
flat angles C4'-P-C4' energy: -5.809
flat angles P-C4'-P energy: -5.814
tors. eta vs tors. theta energy: -8.175
Dist. restrs. and SS energy: 0.000 (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: 86
Temperature: 1.000000
Total energy: -99.179940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.179940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.192612 (E_RNA)
where:
Base-Base interactions energy: -68.743
where: short stacking energy: -27.688
Base-Backbone interact. energy: -0.161
local terms energy: -30.288528
where:
bonds (distance) C4'-P energy: -5.945
bonds (distance) P-C4' energy: -7.696
flat angles C4'-P-C4' energy: -4.221
flat angles P-C4'-P energy: -4.182
tors. eta vs tors. theta energy: -8.245
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -103.405833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.422229 (E_RNA)
where:
Base-Base interactions energy: -69.564
where: short stacking energy: -28.095
Base-Backbone interact. energy: -0.038
local terms energy: -33.819589
where:
bonds (distance) C4'-P energy: -5.833
bonds (distance) P-C4' energy: -6.594
flat angles C4'-P-C4' energy: -9.443
flat angles P-C4'-P energy: -3.009
tors. eta vs tors. theta energy: -8.942
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -104.480083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.480083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.490722 (E_RNA)
where:
Base-Base interactions energy: -68.495
where: short stacking energy: -29.171
Base-Backbone interact. energy: -1.071
local terms energy: -34.924492
where:
bonds (distance) C4'-P energy: -6.441
bonds (distance) P-C4' energy: -6.643
flat angles C4'-P-C4' energy: -7.419
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -6.995
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -100.873104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.169819 (E_RNA)
where:
Base-Base interactions energy: -65.129
where: short stacking energy: -22.734
Base-Backbone interact. energy: -0.424
local terms energy: -35.617414
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -7.171
flat angles C4'-P-C4' energy: -7.832
flat angles P-C4'-P energy: -5.628
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -90.582196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.582196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.844460 (E_RNA)
where:
Base-Base interactions energy: -64.000
where: short stacking energy: -25.466
Base-Backbone interact. energy: -0.721
local terms energy: -26.123712
where:
bonds (distance) C4'-P energy: -6.612
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -2.725
flat angles P-C4'-P energy: -6.251
tors. eta vs tors. theta energy: -3.235
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -88.173127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.173127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.218413 (E_RNA)
where:
Base-Base interactions energy: -67.722
where: short stacking energy: -25.463
Base-Backbone interact. energy: -0.011
local terms energy: -20.485664
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -3.547
flat angles C4'-P-C4' energy: -3.013
flat angles P-C4'-P energy: 0.486
tors. eta vs tors. theta energy: -6.824
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -94.126840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.126840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.142080 (E_RNA)
where:
Base-Base interactions energy: -63.602
where: short stacking energy: -25.322
Base-Backbone interact. energy: -0.847
local terms energy: -29.692352
where:
bonds (distance) C4'-P energy: -6.462
bonds (distance) P-C4' energy: -5.435
flat angles C4'-P-C4' energy: -7.301
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -5.556
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -83.777567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.777567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.847799 (E_RNA)
where:
Base-Base interactions energy: -60.638
where: short stacking energy: -28.343
Base-Backbone interact. energy: -0.326
local terms energy: -22.884605
where:
bonds (distance) C4'-P energy: -6.395
bonds (distance) P-C4' energy: -0.291
flat angles C4'-P-C4' energy: -5.602
flat angles P-C4'-P energy: -4.286
tors. eta vs tors. theta energy: -6.311
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -104.930176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.998589 (E_RNA)
where:
Base-Base interactions energy: -70.753
where: short stacking energy: -33.818
Base-Backbone interact. energy: -0.006
local terms energy: -34.239653
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -6.026
flat angles C4'-P-C4' energy: -7.816
flat angles P-C4'-P energy: -5.746
tors. eta vs tors. theta energy: -6.558
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -107.731991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.731991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.834091 (E_RNA)
where:
Base-Base interactions energy: -72.097
where: short stacking energy: -30.734
Base-Backbone interact. energy: -0.019
local terms energy: -35.717948
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -8.247
flat angles P-C4'-P energy: -3.302
tors. eta vs tors. theta energy: -9.082
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -103.081564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.081564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.126429 (E_RNA)
where:
Base-Base interactions energy: -65.232
where: short stacking energy: -30.896
Base-Backbone interact. energy: -0.587
local terms energy: -37.306561
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -8.127
flat angles P-C4'-P energy: -4.788
tors. eta vs tors. theta energy: -8.043
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -101.635505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.635505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.712480 (E_RNA)
where:
Base-Base interactions energy: -64.776
where: short stacking energy: -30.868
Base-Backbone interact. energy: -0.006
local terms energy: -36.930562
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -8.521
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -6.642
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -102.913266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.913266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.940452 (E_RNA)
where:
Base-Base interactions energy: -70.284
where: short stacking energy: -29.785
Base-Backbone interact. energy: -0.681
local terms energy: -31.975133
where:
bonds (distance) C4'-P energy: -5.978
bonds (distance) P-C4' energy: -8.010
flat angles C4'-P-C4' energy: -7.600
flat angles P-C4'-P energy: -2.807
tors. eta vs tors. theta energy: -7.580
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -97.992399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.093919 (E_RNA)
where:
Base-Base interactions energy: -66.585
where: short stacking energy: -25.291
Base-Backbone interact. energy: -0.422
local terms energy: -31.086955
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -7.069
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -5.464
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -95.925919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.925919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.021746 (E_RNA)
where:
Base-Base interactions energy: -59.269
where: short stacking energy: -20.324
Base-Backbone interact. energy: -0.334
local terms energy: -36.418607
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -8.928
flat angles P-C4'-P energy: -3.822
tors. eta vs tors. theta energy: -7.473
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -73.890739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.890739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.088039 (E_RNA)
where:
Base-Base interactions energy: -52.893
where: short stacking energy: -21.349
Base-Backbone interact. energy: 1.195
local terms energy: -22.389998
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -5.640
flat angles C4'-P-C4' energy: -1.342
flat angles P-C4'-P energy: -3.710
tors. eta vs tors. theta energy: -3.311
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -91.774565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.806815 (E_RNA)
where:
Base-Base interactions energy: -57.173
where: short stacking energy: -21.317
Base-Backbone interact. energy: -0.239
local terms energy: -34.395049
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -6.723
flat angles P-C4'-P energy: -4.036
tors. eta vs tors. theta energy: -7.174
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -90.031887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.031887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.053524 (E_RNA)
where:
Base-Base interactions energy: -57.689
where: short stacking energy: -19.717
Base-Backbone interact. energy: 0.075
local terms energy: -32.438819
where:
bonds (distance) C4'-P energy: -5.254
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -7.936
flat angles P-C4'-P energy: -4.797
tors. eta vs tors. theta energy: -6.735
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -108.978058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.978058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.015053 (E_RNA)
where:
Base-Base interactions energy: -73.002
where: short stacking energy: -31.718
Base-Backbone interact. energy: -0.710
local terms energy: -35.302840
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -9.538
flat angles P-C4'-P energy: -3.009
tors. eta vs tors. theta energy: -7.124
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -110.287779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.287779 (E_RNA)
where:
Base-Base interactions energy: -73.594
where: short stacking energy: -29.347
Base-Backbone interact. energy: -0.111
local terms energy: -36.582801
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.490
flat angles P-C4'-P energy: -4.016
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: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -107.845638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.845638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.920237 (E_RNA)
where:
Base-Base interactions energy: -67.447
where: short stacking energy: -26.613
Base-Backbone interact. energy: -0.632
local terms energy: -39.841406
where:
bonds (distance) C4'-P energy: -6.736
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -9.394
flat angles P-C4'-P energy: -6.721
tors. eta vs tors. theta energy: -8.154
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -105.414528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.414528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.414528 (E_RNA)
where:
Base-Base interactions energy: -66.771
where: short stacking energy: -29.219
Base-Backbone interact. energy: -1.357
local terms energy: -37.286683
where:
bonds (distance) C4'-P energy: -7.675
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -6.194
tors. eta vs tors. theta energy: -7.226
Dist. restrs. and SS energy: 0.000 (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: 88
Temperature: 1.100000
Total energy: -94.378050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.378050 (E_RNA)
where:
Base-Base interactions energy: -65.127
where: short stacking energy: -28.120
Base-Backbone interact. energy: -0.032
local terms energy: -29.219422
where:
bonds (distance) C4'-P energy: -6.524
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -7.112
flat angles P-C4'-P energy: -2.350
tors. eta vs tors. theta energy: -6.096
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: 6, replica: 2
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -103.381061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.381061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.399783 (E_RNA)
where:
Base-Base interactions energy: -69.475
where: short stacking energy: -28.894
Base-Backbone interact. energy: -0.052
local terms energy: -33.872717
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -5.664
flat angles P-C4'-P energy: -3.035
tors. eta vs tors. theta energy: -8.086
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -91.306721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.306721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.483628 (E_RNA)
where:
Base-Base interactions energy: -59.330
where: short stacking energy: -25.749
Base-Backbone interact. energy: -0.065
local terms energy: -32.088823
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.111
flat angles P-C4'-P energy: -6.456
tors. eta vs tors. theta energy: -3.161
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -97.368156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.368156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.461284 (E_RNA)
where:
Base-Base interactions energy: -61.700
where: short stacking energy: -17.789
Base-Backbone interact. energy: -0.001
local terms energy: -35.759928
where:
bonds (distance) C4'-P energy: -7.675
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -8.565
flat angles P-C4'-P energy: -4.824
tors. eta vs tors. theta energy: -5.623
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -96.066066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.066066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.368166 (E_RNA)
where:
Base-Base interactions energy: -65.987
where: short stacking energy: -29.530
Base-Backbone interact. energy: -0.031
local terms energy: -30.350046
where:
bonds (distance) C4'-P energy: -6.259
bonds (distance) P-C4' energy: -6.188
flat angles C4'-P-C4' energy: -6.531
flat angles P-C4'-P energy: -4.285
tors. eta vs tors. theta energy: -7.086
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -98.477277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.477277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.564082 (E_RNA)
where:
Base-Base interactions energy: -66.748
where: short stacking energy: -27.569
Base-Backbone interact. energy: -0.031
local terms energy: -31.785107
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -6.871
flat angles C4'-P-C4' energy: -7.461
flat angles P-C4'-P energy: -3.975
tors. eta vs tors. theta energy: -7.187
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -107.051890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.051890 (E_RNA)
where:
Base-Base interactions energy: -67.987
where: short stacking energy: -30.618
Base-Backbone interact. energy: -0.757
local terms energy: -38.308294
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -9.080
flat angles P-C4'-P energy: -4.186
tors. eta vs tors. theta energy: -7.497
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: 89
Temperature: 0.950000
Total energy: -104.671188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.671188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.671188 (E_RNA)
where:
Base-Base interactions energy: -70.950
where: short stacking energy: -29.014
Base-Backbone interact. energy: -1.706
local terms energy: -32.014969
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -7.675
flat angles C4'-P-C4' energy: -6.304
flat angles P-C4'-P energy: -5.343
tors. eta vs tors. theta energy: -4.715
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: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -103.551399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.551399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.552494 (E_RNA)
where:
Base-Base interactions energy: -68.503
where: short stacking energy: -26.490
Base-Backbone interact. energy: -0.011
local terms energy: -35.038472
where:
bonds (distance) C4'-P energy: -6.237
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -8.404
flat angles P-C4'-P energy: -4.010
tors. eta vs tors. theta energy: -7.529
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -102.605458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.612294 (E_RNA)
where:
Base-Base interactions energy: -74.371
where: short stacking energy: -29.875
Base-Backbone interact. energy: -0.001
local terms energy: -28.240664
where:
bonds (distance) C4'-P energy: -5.192
bonds (distance) P-C4' energy: -5.529
flat angles C4'-P-C4' energy: -8.147
flat angles P-C4'-P energy: -3.527
tors. eta vs tors. theta energy: -5.845
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -104.222476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.222476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.287645 (E_RNA)
where:
Base-Base interactions energy: -70.497
where: short stacking energy: -30.818
Base-Backbone interact. energy: 0.309
local terms energy: -34.099816
where:
bonds (distance) C4'-P energy: -6.541
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.285
flat angles P-C4'-P energy: -6.586
tors. eta vs tors. theta energy: -5.023
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -96.974664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.974664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.027283 (E_RNA)
where:
Base-Base interactions energy: -69.094
where: short stacking energy: -26.460
Base-Backbone interact. energy: -0.002
local terms energy: -27.931574
where:
bonds (distance) C4'-P energy: -6.951
bonds (distance) P-C4' energy: -3.417
flat angles C4'-P-C4' energy: -4.877
flat angles P-C4'-P energy: -5.652
tors. eta vs tors. theta energy: -7.035
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -98.337826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.337826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.361044 (E_RNA)
where:
Base-Base interactions energy: -68.218
where: short stacking energy: -27.919
Base-Backbone interact. energy: 0.047
local terms energy: -30.189694
where:
bonds (distance) C4'-P energy: -4.292
bonds (distance) P-C4' energy: -7.425
flat angles C4'-P-C4' energy: -7.181
flat angles P-C4'-P energy: -4.259
tors. eta vs tors. theta energy: -7.033
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -99.518841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.518841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.579589 (E_RNA)
where:
Base-Base interactions energy: -68.022
where: short stacking energy: -30.418
Base-Backbone interact. energy: -0.000
local terms energy: -31.557445
where:
bonds (distance) C4'-P energy: -6.086
bonds (distance) P-C4' energy: -6.640
flat angles C4'-P-C4' energy: -7.447
flat angles P-C4'-P energy: -2.091
tors. eta vs tors. theta energy: -9.294
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -95.262572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.284800 (E_RNA)
where:
Base-Base interactions energy: -64.106
where: short stacking energy: -24.048
Base-Backbone interact. energy: -0.451
local terms energy: -30.728065
where:
bonds (distance) C4'-P energy: -6.524
bonds (distance) P-C4' energy: -7.183
flat angles C4'-P-C4' energy: -7.314
flat angles P-C4'-P energy: -4.885
tors. eta vs tors. theta energy: -4.821
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -95.715918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.715918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.879321 (E_RNA)
where:
Base-Base interactions energy: -62.091
where: short stacking energy: -26.372
Base-Backbone interact. energy: -1.265
local terms energy: -32.523075
where:
bonds (distance) C4'-P energy: -4.446
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -5.045
flat angles P-C4'-P energy: -5.723
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -106.595704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.595704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.643868 (E_RNA)
where:
Base-Base interactions energy: -70.657
where: short stacking energy: -31.042
Base-Backbone interact. energy: 0.481
local terms energy: -36.467843
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.242
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: -7.402
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -106.018911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.018911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.046577 (E_RNA)
where:
Base-Base interactions energy: -66.854
where: short stacking energy: -26.284
Base-Backbone interact. energy: -0.084
local terms energy: -39.109081
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -7.004
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -8.092
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -102.896807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.896807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.896807 (E_RNA)
where:
Base-Base interactions energy: -71.519
where: short stacking energy: -26.069
Base-Backbone interact. energy: -0.005
local terms energy: -31.373515
where:
bonds (distance) C4'-P energy: -5.137
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.773
flat angles P-C4'-P energy: -3.949
tors. eta vs tors. theta energy: -7.617
Dist. restrs. and SS energy: 0.000 (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: 90
Temperature: 1.050000
Total energy: -106.167661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.167661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.198769 (E_RNA)
where:
Base-Base interactions energy: -68.041
where: short stacking energy: -26.315
Base-Backbone interact. energy: -1.681
local terms energy: -36.476743
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -6.821
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -6.668
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -101.859778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.859778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.868844 (E_RNA)
where:
Base-Base interactions energy: -71.020
where: short stacking energy: -30.087
Base-Backbone interact. energy: -0.361
local terms energy: -30.487200
where:
bonds (distance) C4'-P energy: -7.935
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -6.071
flat angles P-C4'-P energy: -1.898
tors. eta vs tors. theta energy: -6.198
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -103.383438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.383438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.383438 (E_RNA)
where:
Base-Base interactions energy: -67.580
where: short stacking energy: -27.839
Base-Backbone interact. energy: -0.287
local terms energy: -35.515848
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -7.796
flat angles C4'-P-C4' energy: -7.429
flat angles P-C4'-P energy: -6.075
tors. eta vs tors. theta energy: -6.674
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: 5
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -102.617990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.617990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.684476 (E_RNA)
where:
Base-Base interactions energy: -67.500
where: short stacking energy: -30.745
Base-Backbone interact. energy: -2.320
local terms energy: -32.864315
where:
bonds (distance) C4'-P energy: -6.643
bonds (distance) P-C4' energy: -6.162
flat angles C4'-P-C4' energy: -8.712
flat angles P-C4'-P energy: -3.978
tors. eta vs tors. theta energy: -7.369
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -94.816202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.816202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.884709 (E_RNA)
where:
Base-Base interactions energy: -66.140
where: short stacking energy: -30.341
Base-Backbone interact. energy: -0.004
local terms energy: -28.740853
where:
bonds (distance) C4'-P energy: -6.573
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -6.616
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: -4.839
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -74.907931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.907931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.709387 (E_RNA)
where:
Base-Base interactions energy: -43.619
where: short stacking energy: -22.638
Base-Backbone interact. energy: -0.000
local terms energy: -32.090409
where:
bonds (distance) C4'-P energy: -4.901
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -3.692
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -9.737
Dist. restrs. and SS energy: 0.801 (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: 90
Temperature: 1.350000
Total energy: -87.474810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.474810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.619861 (E_RNA)
where:
Base-Base interactions energy: -61.290
where: short stacking energy: -24.409
Base-Backbone interact. energy: -0.433
local terms energy: -25.897047
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -6.224
flat angles C4'-P-C4' energy: -5.203
flat angles P-C4'-P energy: -3.321
tors. eta vs tors. theta energy: -3.349
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -105.527259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.527259 (E_RNA)
where:
Base-Base interactions energy: -65.900
where: short stacking energy: -26.346
Base-Backbone interact. energy: -1.753
local terms energy: -37.875172
where:
bonds (distance) C4'-P energy: -7.430
bonds (distance) P-C4' energy: -8.339
flat angles C4'-P-C4' energy: -8.862
flat angles P-C4'-P energy: -6.128
tors. eta vs tors. theta energy: -7.116
Dist. restrs. and SS energy: 0.000 (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: 91
Temperature: 0.950000
Total energy: -106.334094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.334094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.334094 (E_RNA)
where:
Base-Base interactions energy: -69.289
where: short stacking energy: -30.284
Base-Backbone interact. energy: -0.329
local terms energy: -36.715979
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -8.708
flat angles P-C4'-P energy: -3.946
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: 3, replica: 10
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -106.591679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.591679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.596935 (E_RNA)
where:
Base-Base interactions energy: -71.649
where: short stacking energy: -28.628
Base-Backbone interact. energy: -0.567
local terms energy: -34.380219
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -7.617
flat angles P-C4'-P energy: -4.691
tors. eta vs tors. theta energy: -7.681
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -109.184752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.184752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.184752 (E_RNA)
where:
Base-Base interactions energy: -70.670
where: short stacking energy: -29.785
Base-Backbone interact. energy: -0.034
local terms energy: -38.480257
where:
bonds (distance) C4'-P energy: -7.431
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.789
flat angles P-C4'-P energy: -5.727
tors. eta vs tors. theta energy: -8.185
Dist. restrs. and SS energy: 0.000 (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: 91
Temperature: 1.100000
Total energy: -102.927590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.927590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.974439 (E_RNA)
where:
Base-Base interactions energy: -65.878
where: short stacking energy: -26.181
Base-Backbone interact. energy: -0.003
local terms energy: -37.093046
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -7.737
flat angles P-C4'-P energy: -4.476
tors. eta vs tors. theta energy: -7.456
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -99.885967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.885967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.905619 (E_RNA)
where:
Base-Base interactions energy: -66.426
where: short stacking energy: -25.929
Base-Backbone interact. energy: -1.282
local terms energy: -32.197126
where:
bonds (distance) C4'-P energy: -7.025
bonds (distance) P-C4' energy: -6.502
flat angles C4'-P-C4' energy: -7.434
flat angles P-C4'-P energy: -4.969
tors. eta vs tors. theta energy: -6.267
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -98.624103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.740099 (E_RNA)
where:
Base-Base interactions energy: -63.623
where: short stacking energy: -25.397
Base-Backbone interact. energy: -0.542
local terms energy: -34.575182
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -6.453
flat angles C4'-P-C4' energy: -6.625
flat angles P-C4'-P energy: -5.952
tors. eta vs tors. theta energy: -7.033
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -97.372324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.372324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.372324 (E_RNA)
where:
Base-Base interactions energy: -67.327
where: short stacking energy: -25.457
Base-Backbone interact. energy: -0.279
local terms energy: -29.766393
where:
bonds (distance) C4'-P energy: -3.749
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -4.936
flat angles P-C4'-P energy: -5.054
tors. eta vs tors. theta energy: -7.176
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: 9, replica: 4
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -93.503674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.503674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.517635 (E_RNA)
where:
Base-Base interactions energy: -62.454
where: short stacking energy: -23.075
Base-Backbone interact. energy: -0.076
local terms energy: -30.988204
where:
bonds (distance) C4'-P energy: -5.407
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -6.944
flat angles P-C4'-P energy: -3.228
tors. eta vs tors. theta energy: -7.037
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -92.815917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.815917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.816934 (E_RNA)
where:
Base-Base interactions energy: -63.752
where: short stacking energy: -22.552
Base-Backbone interact. energy: -0.509
local terms energy: -28.555120
where:
bonds (distance) C4'-P energy: -4.678
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -6.960
flat angles P-C4'-P energy: -5.022
tors. eta vs tors. theta energy: -2.321
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -105.637727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.637727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.654879 (E_RNA)
where:
Base-Base interactions energy: -67.644
where: short stacking energy: -29.220
Base-Backbone interact. energy: -0.001
local terms energy: -38.010533
where:
bonds (distance) C4'-P energy: -7.559
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.920
flat angles P-C4'-P energy: -6.935
tors. eta vs tors. theta energy: -7.932
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -106.832813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.832813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.832813 (E_RNA)
where:
Base-Base interactions energy: -69.436
where: short stacking energy: -27.892
Base-Backbone interact. energy: -1.531
local terms energy: -35.864985
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.993
flat angles P-C4'-P energy: -4.472
tors. eta vs tors. theta energy: -6.961
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: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -107.206286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.206286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.206286 (E_RNA)
where:
Base-Base interactions energy: -65.533
where: short stacking energy: -29.551
Base-Backbone interact. energy: -0.825
local terms energy: -40.848660
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -8.013
flat angles P-C4'-P energy: -6.200
tors. eta vs tors. theta energy: -9.154
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: 4, replica: 10
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -103.388021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.388021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.388021 (E_RNA)
where:
Base-Base interactions energy: -70.015
where: short stacking energy: -33.976
Base-Backbone interact. energy: -0.022
local terms energy: -33.351837
where:
bonds (distance) C4'-P energy: -4.550
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -7.792
flat angles P-C4'-P energy: -5.360
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: 5, replica: 8
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -105.430319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.430319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.455596 (E_RNA)
where:
Base-Base interactions energy: -69.593
where: short stacking energy: -25.928
Base-Backbone interact. energy: -0.000
local terms energy: -35.862461
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.016
flat angles P-C4'-P energy: -4.343
tors. eta vs tors. theta energy: -8.447
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -104.500348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.500348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.500348 (E_RNA)
where:
Base-Base interactions energy: -68.666
where: short stacking energy: -26.252
Base-Backbone interact. energy: 0.133
local terms energy: -35.967807
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.234
flat angles P-C4'-P energy: -4.798
tors. eta vs tors. theta energy: -7.210
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: 7, replica: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -99.129462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.129462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.131188 (E_RNA)
where:
Base-Base interactions energy: -67.600
where: short stacking energy: -24.207
Base-Backbone interact. energy: -0.727
local terms energy: -30.804585
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -7.820
flat angles C4'-P-C4' energy: -5.969
flat angles P-C4'-P energy: -4.045
tors. eta vs tors. theta energy: -6.326
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -93.566130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.566130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.566130 (E_RNA)
where:
Base-Base interactions energy: -60.690
where: short stacking energy: -24.483
Base-Backbone interact. energy: -0.399
local terms energy: -32.476876
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -7.429
flat angles C4'-P-C4' energy: -8.290
flat angles P-C4'-P energy: -4.488
tors. eta vs tors. theta energy: -5.199
Dist. restrs. and SS energy: 0.000 (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: 92
Temperature: 1.300000
Total energy: -95.347881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.347881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.347881 (E_RNA)
where:
Base-Base interactions energy: -62.890
where: short stacking energy: -24.147
Base-Backbone interact. energy: -1.723
local terms energy: -30.734327
where:
bonds (distance) C4'-P energy: -5.881
bonds (distance) P-C4' energy: -5.376
flat angles C4'-P-C4' energy: -7.299
flat angles P-C4'-P energy: -6.413
tors. eta vs tors. theta energy: -5.765
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: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -87.965966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.965966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.072536 (E_RNA)
where:
Base-Base interactions energy: -58.301
where: short stacking energy: -21.954
Base-Backbone interact. energy: -0.189
local terms energy: -29.582312
where:
bonds (distance) C4'-P energy: -3.841
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -6.737
flat angles P-C4'-P energy: -5.353
tors. eta vs tors. theta energy: -4.542
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -105.983318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.983318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.030430 (E_RNA)
where:
Base-Base interactions energy: -70.258
where: short stacking energy: -30.407
Base-Backbone interact. energy: 0.802
local terms energy: -36.575246
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -4.892
flat angles P-C4'-P energy: -6.065
tors. eta vs tors. theta energy: -8.848
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -105.642367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.642367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.642367 (E_RNA)
where:
Base-Base interactions energy: -70.133
where: short stacking energy: -29.423
Base-Backbone interact. energy: -0.589
local terms energy: -34.920848
where:
bonds (distance) C4'-P energy: -5.775
bonds (distance) P-C4' energy: -8.517
flat angles C4'-P-C4' energy: -7.074
flat angles P-C4'-P energy: -6.613
tors. eta vs tors. theta energy: -6.943
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: 3, replica: 7
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -103.616714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.616714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.616714 (E_RNA)
where:
Base-Base interactions energy: -67.952
where: short stacking energy: -29.099
Base-Backbone interact. energy: -0.158
local terms energy: -35.507053
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -6.843
flat angles C4'-P-C4' energy: -7.318
flat angles P-C4'-P energy: -6.132
tors. eta vs tors. theta energy: -7.867
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: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -104.747390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.747390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.830589 (E_RNA)
where:
Base-Base interactions energy: -74.556
where: short stacking energy: -30.105
Base-Backbone interact. energy: -0.028
local terms energy: -30.246339
where:
bonds (distance) C4'-P energy: -7.617
bonds (distance) P-C4' energy: -5.259
flat angles C4'-P-C4' energy: -6.292
flat angles P-C4'-P energy: -4.332
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -102.037205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.037205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.058770 (E_RNA)
where:
Base-Base interactions energy: -68.957
where: short stacking energy: -26.002
Base-Backbone interact. energy: -1.029
local terms energy: -32.072612
where:
bonds (distance) C4'-P energy: -6.044
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -4.847
flat angles P-C4'-P energy: -5.988
tors. eta vs tors. theta energy: -6.124
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -100.399312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.399312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.437413 (E_RNA)
where:
Base-Base interactions energy: -63.340
where: short stacking energy: -24.845
Base-Backbone interact. energy: -0.554
local terms energy: -36.544179
where:
bonds (distance) C4'-P energy: -7.655
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -5.669
tors. eta vs tors. theta energy: -6.745
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -100.396767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.396767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.405052 (E_RNA)
where:
Base-Base interactions energy: -68.114
where: short stacking energy: -23.386
Base-Backbone interact. energy: -2.078
local terms energy: -30.212613
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -4.896
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -5.163
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -88.071135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.071135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.459733 (E_RNA)
where:
Base-Base interactions energy: -58.813
where: short stacking energy: -25.446
Base-Backbone interact. energy: -0.192
local terms energy: -29.454860
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -3.638
flat angles P-C4'-P energy: -4.412
tors. eta vs tors. theta energy: -5.048
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -91.732388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.732388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.742741 (E_RNA)
where:
Base-Base interactions energy: -65.160
where: short stacking energy: -28.890
Base-Backbone interact. energy: -0.661
local terms energy: -25.921597
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -5.763
flat angles C4'-P-C4' energy: -5.301
flat angles P-C4'-P energy: -3.611
tors. eta vs tors. theta energy: -4.069
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -95.730707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.730707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.730707 (E_RNA)
where:
Base-Base interactions energy: -62.278
where: short stacking energy: -22.733
Base-Backbone interact. energy: -0.313
local terms energy: -33.139492
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -7.108
flat angles P-C4'-P energy: -6.252
tors. eta vs tors. theta energy: -4.006
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: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -110.395190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.395190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.395190 (E_RNA)
where:
Base-Base interactions energy: -71.264
where: short stacking energy: -29.223
Base-Backbone interact. energy: -0.343
local terms energy: -38.787847
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.237
flat angles P-C4'-P energy: -5.694
tors. eta vs tors. theta energy: -9.205
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: 2, replica: 9
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -111.322694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.370915 (E_RNA)
where:
Base-Base interactions energy: -71.845
where: short stacking energy: -31.171
Base-Backbone interact. energy: -1.806
local terms energy: -37.719430
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -5.138
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -9.228
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -106.570564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.616075 (E_RNA)
where:
Base-Base interactions energy: -69.693
where: short stacking energy: -27.631
Base-Backbone interact. energy: -1.708
local terms energy: -35.214784
where:
bonds (distance) C4'-P energy: -6.603
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -6.235
flat angles P-C4'-P energy: -5.768
tors. eta vs tors. theta energy: -8.893
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -105.134195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.134195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.170373 (E_RNA)
where:
Base-Base interactions energy: -66.808
where: short stacking energy: -26.467
Base-Backbone interact. energy: -0.003
local terms energy: -38.359650
where:
bonds (distance) C4'-P energy: -9.012
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -5.922
flat angles P-C4'-P energy: -5.732
tors. eta vs tors. theta energy: -9.103
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -104.074421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.074421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.224781 (E_RNA)
where:
Base-Base interactions energy: -69.503
where: short stacking energy: -30.335
Base-Backbone interact. energy: -0.075
local terms energy: -34.647144
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -6.054
flat angles P-C4'-P energy: -5.727
tors. eta vs tors. theta energy: -6.551
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -100.265628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.366605 (E_RNA)
where:
Base-Base interactions energy: -65.172
where: short stacking energy: -31.165
Base-Backbone interact. energy: -1.412
local terms energy: -33.783361
where:
bonds (distance) C4'-P energy: -6.548
bonds (distance) P-C4' energy: -7.699
flat angles C4'-P-C4' energy: -7.160
flat angles P-C4'-P energy: -5.571
tors. eta vs tors. theta energy: -6.805
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -97.824932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.824932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.857876 (E_RNA)
where:
Base-Base interactions energy: -65.896
where: short stacking energy: -23.230
Base-Backbone interact. energy: -0.000
local terms energy: -31.961888
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.967
flat angles P-C4'-P energy: -2.804
tors. eta vs tors. theta energy: -8.125
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -96.924251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.924251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.003266 (E_RNA)
where:
Base-Base interactions energy: -66.233
where: short stacking energy: -25.950
Base-Backbone interact. energy: -0.058
local terms energy: -30.712171
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -7.066
flat angles C4'-P-C4' energy: -8.567
flat angles P-C4'-P energy: -1.276
tors. eta vs tors. theta energy: -7.734
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -88.871678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.871678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.941450 (E_RNA)
where:
Base-Base interactions energy: -60.592
where: short stacking energy: -20.674
Base-Backbone interact. energy: -0.019
local terms energy: -28.330808
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -4.029
flat angles C4'-P-C4' energy: -7.130
flat angles P-C4'-P energy: -5.154
tors. eta vs tors. theta energy: -5.049
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -92.746561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.746561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.832520 (E_RNA)
where:
Base-Base interactions energy: -64.904
where: short stacking energy: -23.658
Base-Backbone interact. energy: -0.956
local terms energy: -26.973090
where:
bonds (distance) C4'-P energy: -4.632
bonds (distance) P-C4' energy: -4.160
flat angles C4'-P-C4' energy: -4.612
flat angles P-C4'-P energy: -7.414
tors. eta vs tors. theta energy: -6.155
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -109.452032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.452032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.452032 (E_RNA)
where:
Base-Base interactions energy: -70.346
where: short stacking energy: -29.557
Base-Backbone interact. energy: -0.319
local terms energy: -38.786742
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -7.746
flat angles C4'-P-C4' energy: -8.551
flat angles P-C4'-P energy: -5.019
tors. eta vs tors. theta energy: -9.208
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: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -107.584579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.584579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.601642 (E_RNA)
where:
Base-Base interactions energy: -69.701
where: short stacking energy: -28.570
Base-Backbone interact. energy: -0.923
local terms energy: -36.978132
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.433
flat angles P-C4'-P energy: -4.921
tors. eta vs tors. theta energy: -7.156
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -107.925501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.925501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.948822 (E_RNA)
where:
Base-Base interactions energy: -67.475
where: short stacking energy: -25.960
Base-Backbone interact. energy: -0.900
local terms energy: -39.573895
where:
bonds (distance) C4'-P energy: -7.237
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -8.649
flat angles P-C4'-P energy: -6.382
tors. eta vs tors. theta energy: -7.495
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -108.735024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.735024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.743171 (E_RNA)
where:
Base-Base interactions energy: -71.502
where: short stacking energy: -29.876
Base-Backbone interact. energy: -0.126
local terms energy: -37.115592
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.288
flat angles C4'-P-C4' energy: -5.241
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -9.252
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -98.385351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.385351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.415674 (E_RNA)
where:
Base-Base interactions energy: -66.064
where: short stacking energy: -29.340
Base-Backbone interact. energy: -0.009
local terms energy: -32.342742
where:
bonds (distance) C4'-P energy: -6.392
bonds (distance) P-C4' energy: -7.477
flat angles C4'-P-C4' energy: -7.390
flat angles P-C4'-P energy: -4.916
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -100.400215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.400215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.400597 (E_RNA)
where:
Base-Base interactions energy: -67.446
where: short stacking energy: -26.979
Base-Backbone interact. energy: -0.000
local terms energy: -32.954223
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.089
flat angles P-C4'-P energy: -4.664
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: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -95.851779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.851779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.944896 (E_RNA)
where:
Base-Base interactions energy: -67.072
where: short stacking energy: -22.406
Base-Backbone interact. energy: -0.023
local terms energy: -28.850271
where:
bonds (distance) C4'-P energy: -5.970
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -6.103
flat angles P-C4'-P energy: -2.833
tors. eta vs tors. theta energy: -6.819
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -96.009913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.009913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.085203 (E_RNA)
where:
Base-Base interactions energy: -61.513
where: short stacking energy: -28.853
Base-Backbone interact. energy: -0.754
local terms energy: -33.818100
where:
bonds (distance) C4'-P energy: -6.677
bonds (distance) P-C4' energy: -6.463
flat angles C4'-P-C4' energy: -7.283
flat angles P-C4'-P energy: -4.299
tors. eta vs tors. theta energy: -9.096
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -94.158661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.291916 (E_RNA)
where:
Base-Base interactions energy: -59.939
where: short stacking energy: -22.356
Base-Backbone interact. energy: -1.848
local terms energy: -32.504185
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -4.333
flat angles P-C4'-P energy: -4.592
tors. eta vs tors. theta energy: -6.323
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -88.986284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.986284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.061994 (E_RNA)
where:
Base-Base interactions energy: -54.132
where: short stacking energy: -22.826
Base-Backbone interact. energy: -0.118
local terms energy: -34.812263
where:
bonds (distance) C4'-P energy: -6.367
bonds (distance) P-C4' energy: -6.576
flat angles C4'-P-C4' energy: -8.224
flat angles P-C4'-P energy: -6.329
tors. eta vs tors. theta energy: -7.316
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -107.136880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.136880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.166606 (E_RNA)
where:
Base-Base interactions energy: -70.486
where: short stacking energy: -28.636
Base-Backbone interact. energy: -0.346
local terms energy: -36.334762
where:
bonds (distance) C4'-P energy: -6.971
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -8.109
flat angles P-C4'-P energy: -3.891
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -107.428251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.428251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.466988 (E_RNA)
where:
Base-Base interactions energy: -70.049
where: short stacking energy: -30.989
Base-Backbone interact. energy: -1.148
local terms energy: -36.270796
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -6.401
flat angles C4'-P-C4' energy: -9.307
flat angles P-C4'-P energy: -5.479
tors. eta vs tors. theta energy: -6.767
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -103.444334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.444334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.504968 (E_RNA)
where:
Base-Base interactions energy: -69.305
where: short stacking energy: -28.898
Base-Backbone interact. energy: -1.152
local terms energy: -33.048326
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.606
flat angles P-C4'-P energy: -3.940
tors. eta vs tors. theta energy: -6.713
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -105.770579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.770579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.793871 (E_RNA)
where:
Base-Base interactions energy: -72.073
where: short stacking energy: -29.852
Base-Backbone interact. energy: -0.772
local terms energy: -32.948795
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.402
flat angles P-C4'-P energy: -2.221
tors. eta vs tors. theta energy: -7.408
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -105.706774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.706774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.806482 (E_RNA)
where:
Base-Base interactions energy: -71.210
where: short stacking energy: -30.531
Base-Backbone interact. energy: -0.385
local terms energy: -34.211101
where:
bonds (distance) C4'-P energy: -7.320
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -9.355
flat angles P-C4'-P energy: -1.929
tors. eta vs tors. theta energy: -8.511
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -100.170954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.170954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.170954 (E_RNA)
where:
Base-Base interactions energy: -64.053
where: short stacking energy: -22.961
Base-Backbone interact. energy: -0.051
local terms energy: -36.067347
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.619
flat angles P-C4'-P energy: -4.629
tors. eta vs tors. theta energy: -7.537
Dist. restrs. and SS energy: -0.000 (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: 96
Temperature: 1.200000
Total energy: -98.072372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.072372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.072372 (E_RNA)
where:
Base-Base interactions energy: -65.259
where: short stacking energy: -24.601
Base-Backbone interact. energy: -1.364
local terms energy: -31.449092
where:
bonds (distance) C4'-P energy: -4.161
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.468
flat angles P-C4'-P energy: -5.018
tors. eta vs tors. theta energy: -7.399
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: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -92.403726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.403726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.535034 (E_RNA)
where:
Base-Base interactions energy: -62.600
where: short stacking energy: -25.117
Base-Backbone interact. energy: -0.015
local terms energy: -29.920231
where:
bonds (distance) C4'-P energy: -4.698
bonds (distance) P-C4' energy: -5.386
flat angles C4'-P-C4' energy: -6.838
flat angles P-C4'-P energy: -6.585
tors. eta vs tors. theta energy: -6.413
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -95.514448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.514448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.551850 (E_RNA)
where:
Base-Base interactions energy: -61.254
where: short stacking energy: -24.878
Base-Backbone interact. energy: -0.000
local terms energy: -34.297679
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.796
flat angles P-C4'-P energy: -4.417
tors. eta vs tors. theta energy: -7.651
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -93.413625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.413625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.592469 (E_RNA)
where:
Base-Base interactions energy: -67.198
where: short stacking energy: -26.429
Base-Backbone interact. energy: -0.002
local terms energy: -26.392115
where:
bonds (distance) C4'-P energy: -2.383
bonds (distance) P-C4' energy: -7.047
flat angles C4'-P-C4' energy: -6.529
flat angles P-C4'-P energy: -4.928
tors. eta vs tors. theta energy: -5.505
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -111.235955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.235955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.235955 (E_RNA)
where:
Base-Base interactions energy: -72.118
where: short stacking energy: -28.637
Base-Backbone interact. energy: -1.151
local terms energy: -37.967203
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -9.028
flat angles C4'-P-C4' energy: -8.772
flat angles P-C4'-P energy: -6.408
tors. eta vs tors. theta energy: -6.581
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: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -103.600429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.600429 (E_RNA)
where:
Base-Base interactions energy: -68.991
where: short stacking energy: -31.284
Base-Backbone interact. energy: -0.003
local terms energy: -34.606381
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -6.831
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -7.323
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -104.173332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.173332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.173332 (E_RNA)
where:
Base-Base interactions energy: -64.170
where: short stacking energy: -26.245
Base-Backbone interact. energy: -1.419
local terms energy: -38.583825
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.472
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -8.446
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -100.080578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.089234 (E_RNA)
where:
Base-Base interactions energy: -65.432
where: short stacking energy: -27.107
Base-Backbone interact. energy: -0.144
local terms energy: -34.513032
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -9.334
flat angles C4'-P-C4' energy: -8.350
flat angles P-C4'-P energy: -2.386
tors. eta vs tors. theta energy: -7.716
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -105.075713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.075713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.075713 (E_RNA)
where:
Base-Base interactions energy: -71.286
where: short stacking energy: -30.038
Base-Backbone interact. energy: -0.100
local terms energy: -33.689952
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.257
flat angles P-C4'-P energy: -0.227
tors. eta vs tors. theta energy: -8.853
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: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -101.936508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.936508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.936508 (E_RNA)
where:
Base-Base interactions energy: -70.232
where: short stacking energy: -26.463
Base-Backbone interact. energy: -0.056
local terms energy: -31.648187
where:
bonds (distance) C4'-P energy: -5.846
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -9.043
flat angles P-C4'-P energy: -3.833
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: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -100.816490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.816490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.816490 (E_RNA)
where:
Base-Base interactions energy: -69.411
where: short stacking energy: -26.522
Base-Backbone interact. energy: -1.118
local terms energy: -30.287794
where:
bonds (distance) C4'-P energy: -7.245
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -4.434
flat angles P-C4'-P energy: -5.266
tors. eta vs tors. theta energy: -4.983
Dist. restrs. and SS energy: -0.000 (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: 97
Temperature: 1.250000
Total energy: -92.056892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.056892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.069862 (E_RNA)
where:
Base-Base interactions energy: -61.265
where: short stacking energy: -20.481
Base-Backbone interact. energy: -0.593
local terms energy: -30.212766
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.699
flat angles C4'-P-C4' energy: -7.242
flat angles P-C4'-P energy: -5.167
tors. eta vs tors. theta energy: -2.330
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -89.945408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.945408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.177030 (E_RNA)
where:
Base-Base interactions energy: -63.429
where: short stacking energy: -22.638
Base-Backbone interact. energy: -0.088
local terms energy: -26.660040
where:
bonds (distance) C4'-P energy: -4.276
bonds (distance) P-C4' energy: -5.364
flat angles C4'-P-C4' energy: -8.131
flat angles P-C4'-P energy: -3.552
tors. eta vs tors. theta energy: -5.337
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -90.830557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.830557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.922749 (E_RNA)
where:
Base-Base interactions energy: -61.374
where: short stacking energy: -21.912
Base-Backbone interact. energy: -0.114
local terms energy: -29.435005
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -7.073
flat angles C4'-P-C4' energy: -8.200
flat angles P-C4'-P energy: -3.689
tors. eta vs tors. theta energy: -3.621
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -109.485641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.485641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.551866 (E_RNA)
where:
Base-Base interactions energy: -72.368
where: short stacking energy: -31.148
Base-Backbone interact. energy: -1.390
local terms energy: -35.793741
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -5.281
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -8.550
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -109.075161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.075161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.114392 (E_RNA)
where:
Base-Base interactions energy: -72.974
where: short stacking energy: -31.402
Base-Backbone interact. energy: 0.242
local terms energy: -36.383013
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -8.076
flat angles C4'-P-C4' energy: -8.481
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -7.512
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -106.435658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.435658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.442365 (E_RNA)
where:
Base-Base interactions energy: -70.770
where: short stacking energy: -28.517
Base-Backbone interact. energy: -0.677
local terms energy: -34.995663
where:
bonds (distance) C4'-P energy: -6.604
bonds (distance) P-C4' energy: -7.259
flat angles C4'-P-C4' energy: -6.914
flat angles P-C4'-P energy: -6.652
tors. eta vs tors. theta energy: -7.567
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -105.043704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.043704 (E_RNA)
where:
Base-Base interactions energy: -75.319
where: short stacking energy: -29.576
Base-Backbone interact. energy: -0.400
local terms energy: -29.325459
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -7.193
flat angles C4'-P-C4' energy: -5.342
flat angles P-C4'-P energy: -3.352
tors. eta vs tors. theta energy: -4.943
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: 5, replica: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -104.698593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.698593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.698593 (E_RNA)
where:
Base-Base interactions energy: -67.596
where: short stacking energy: -26.586
Base-Backbone interact. energy: -1.008
local terms energy: -36.095121
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -8.501
flat angles P-C4'-P energy: -6.349
tors. eta vs tors. theta energy: -6.138
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: 6, replica: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -96.952678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.952678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.045685 (E_RNA)
where:
Base-Base interactions energy: -64.872
where: short stacking energy: -22.625
Base-Backbone interact. energy: -0.025
local terms energy: -32.148198
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -4.749
flat angles P-C4'-P energy: -4.966
tors. eta vs tors. theta energy: -7.088
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -94.956794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.956794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.004784 (E_RNA)
where:
Base-Base interactions energy: -62.934
where: short stacking energy: -24.916
Base-Backbone interact. energy: -0.357
local terms energy: -31.714259
where:
bonds (distance) C4'-P energy: -7.953
bonds (distance) P-C4' energy: -5.963
flat angles C4'-P-C4' energy: -7.667
flat angles P-C4'-P energy: -4.642
tors. eta vs tors. theta energy: -5.490
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -98.759970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.759970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.759970 (E_RNA)
where:
Base-Base interactions energy: -69.785
where: short stacking energy: -24.873
Base-Backbone interact. energy: -0.290
local terms energy: -28.684412
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -4.596
flat angles C4'-P-C4' energy: -7.711
flat angles P-C4'-P energy: -2.550
tors. eta vs tors. theta energy: -7.163
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: 9, replica: 3
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -83.327933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.327933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.388754 (E_RNA)
where:
Base-Base interactions energy: -55.724
where: short stacking energy: -21.023
Base-Backbone interact. energy: -0.002
local terms energy: -27.662847
where:
bonds (distance) C4'-P energy: -5.846
bonds (distance) P-C4' energy: -6.417
flat angles C4'-P-C4' energy: -4.796
flat angles P-C4'-P energy: -3.426
tors. eta vs tors. theta energy: -7.178
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -87.174888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.243949 (E_RNA)
where:
Base-Base interactions energy: -59.263
where: short stacking energy: -28.604
Base-Backbone interact. energy: -0.659
local terms energy: -27.322643
where:
bonds (distance) C4'-P energy: -3.994
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -3.819
flat angles P-C4'-P energy: -5.558
tors. eta vs tors. theta energy: -5.784
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -107.063743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.063743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.080676 (E_RNA)
where:
Base-Base interactions energy: -70.414
where: short stacking energy: -29.014
Base-Backbone interact. energy: -1.974
local terms energy: -34.692768
where:
bonds (distance) C4'-P energy: -5.716
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.161
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -6.192
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -108.528467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.528467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.539471 (E_RNA)
where:
Base-Base interactions energy: -72.301
where: short stacking energy: -31.323
Base-Backbone interact. energy: -0.038
local terms energy: -36.200367
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -6.340
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -8.697
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -104.777248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.784139 (E_RNA)
where:
Base-Base interactions energy: -71.396
where: short stacking energy: -30.857
Base-Backbone interact. energy: -0.740
local terms energy: -32.647945
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -4.749
flat angles C4'-P-C4' energy: -6.858
flat angles P-C4'-P energy: -4.602
tors. eta vs tors. theta energy: -8.727
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -102.733541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.733541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.733541 (E_RNA)
where:
Base-Base interactions energy: -66.615
where: short stacking energy: -24.388
Base-Backbone interact. energy: -1.483
local terms energy: -34.635165
where:
bonds (distance) C4'-P energy: -7.035
bonds (distance) P-C4' energy: -6.805
flat angles C4'-P-C4' energy: -8.157
flat angles P-C4'-P energy: -4.956
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: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -101.488444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.488444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.551165 (E_RNA)
where:
Base-Base interactions energy: -66.451
where: short stacking energy: -28.560
Base-Backbone interact. energy: -0.700
local terms energy: -34.399905
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -6.811
flat angles P-C4'-P energy: -3.388
tors. eta vs tors. theta energy: -9.007
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -98.753568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.753568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.760427 (E_RNA)
where:
Base-Base interactions energy: -63.514
where: short stacking energy: -21.565
Base-Backbone interact. energy: -0.652
local terms energy: -34.593956
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -6.225
flat angles P-C4'-P energy: -5.788
tors. eta vs tors. theta energy: -7.531
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -99.746099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.746099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.800924 (E_RNA)
where:
Base-Base interactions energy: -68.878
where: short stacking energy: -28.627
Base-Backbone interact. energy: -0.814
local terms energy: -30.108009
where:
bonds (distance) C4'-P energy: -6.718
bonds (distance) P-C4' energy: -6.280
flat angles C4'-P-C4' energy: -4.669
flat angles P-C4'-P energy: -3.998
tors. eta vs tors. theta energy: -8.442
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -100.096480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.136913 (E_RNA)
where:
Base-Base interactions energy: -70.234
where: short stacking energy: -26.105
Base-Backbone interact. energy: -0.002
local terms energy: -29.900729
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -7.853
flat angles P-C4'-P energy: -0.408
tors. eta vs tors. theta energy: -6.762
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -90.058366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.058366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.058366 (E_RNA)
where:
Base-Base interactions energy: -63.106
where: short stacking energy: -26.092
Base-Backbone interact. energy: 0.867
local terms energy: -27.819577
where:
bonds (distance) C4'-P energy: -5.857
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -6.814
flat angles P-C4'-P energy: -3.745
tors. eta vs tors. theta energy: -5.476
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: 10
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -90.858911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.858911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.931492 (E_RNA)
where:
Base-Base interactions energy: -62.957
where: short stacking energy: -21.677
Base-Backbone interact. energy: -0.150
local terms energy: -27.824980
where:
bonds (distance) C4'-P energy: -7.214
bonds (distance) P-C4' energy: -6.410
flat angles C4'-P-C4' energy: -6.222
flat angles P-C4'-P energy: -2.766
tors. eta vs tors. theta energy: -5.212
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -108.081688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.081688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.081688 (E_RNA)
where:
Base-Base interactions energy: -69.804
where: short stacking energy: -28.836
Base-Backbone interact. energy: -0.461
local terms energy: -37.817348
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -7.762
flat angles P-C4'-P energy: -6.063
tors. eta vs tors. theta energy: -7.082
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: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -104.783102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.783102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.783102 (E_RNA)
where:
Base-Base interactions energy: -68.967
where: short stacking energy: -26.698
Base-Backbone interact. energy: -1.185
local terms energy: -34.631600
where:
bonds (distance) C4'-P energy: -6.077
bonds (distance) P-C4' energy: -7.699
flat angles C4'-P-C4' energy: -8.235
flat angles P-C4'-P energy: -4.824
tors. eta vs tors. theta energy: -7.797
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: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -101.264814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.264814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.381804 (E_RNA)
where:
Base-Base interactions energy: -69.221
where: short stacking energy: -30.049
Base-Backbone interact. energy: -1.517
local terms energy: -30.643656
where:
bonds (distance) C4'-P energy: -6.769
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -3.331
flat angles P-C4'-P energy: -5.699
tors. eta vs tors. theta energy: -6.204
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -110.223018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.223018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.223018 (E_RNA)
where:
Base-Base interactions energy: -69.808
where: short stacking energy: -28.296
Base-Backbone interact. energy: -1.241
local terms energy: -39.173262
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.788
flat angles P-C4'-P energy: -5.953
tors. eta vs tors. theta energy: -9.018
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: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -99.260058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.260058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.294371 (E_RNA)
where:
Base-Base interactions energy: -66.554
where: short stacking energy: -26.580
Base-Backbone interact. energy: -0.763
local terms energy: -31.977518
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.618
flat angles P-C4'-P energy: -3.708
tors. eta vs tors. theta energy: -6.427
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -99.298755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.298755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.524841 (E_RNA)
where:
Base-Base interactions energy: -65.545
where: short stacking energy: -27.324
Base-Backbone interact. energy: -0.027
local terms energy: -33.952943
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -8.295
flat angles P-C4'-P energy: -4.560
tors. eta vs tors. theta energy: -6.354
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -101.873196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.873196 (E_RNA)
where:
Base-Base interactions energy: -67.388
where: short stacking energy: -26.307
Base-Backbone interact. energy: -0.694
local terms energy: -33.791883
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -8.377
flat angles P-C4'-P energy: -0.809
tors. eta vs tors. theta energy: -8.235
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -99.913138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.913138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.945602 (E_RNA)
where:
Base-Base interactions energy: -64.443
where: short stacking energy: -22.893
Base-Backbone interact. energy: -0.000
local terms energy: -35.502331
where:
bonds (distance) C4'-P energy: -6.583
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -8.881
flat angles P-C4'-P energy: -3.043
tors. eta vs tors. theta energy: -8.594
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -93.890158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.890158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.890158 (E_RNA)
where:
Base-Base interactions energy: -58.356
where: short stacking energy: -24.733
Base-Backbone interact. energy: -1.849
local terms energy: -33.685203
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -4.723
flat angles C4'-P-C4' energy: -6.280
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -8.131
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: 10
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -88.584230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.584230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.584230 (E_RNA)
where:
Base-Base interactions energy: -59.368
where: short stacking energy: -18.125
Base-Backbone interact. energy: -0.530
local terms energy: -28.686654
where:
bonds (distance) C4'-P energy: -6.388
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.157
flat angles P-C4'-P energy: -3.458
tors. eta vs tors. theta energy: -3.786
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: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -111.616101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.616101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.636603 (E_RNA)
where:
Base-Base interactions energy: -74.766
where: short stacking energy: -30.654
Base-Backbone interact. energy: -0.611
local terms energy: -36.259901
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -7.786
flat angles C4'-P-C4' energy: -8.964
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -6.466
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -106.629262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.629262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.629262 (E_RNA)
where:
Base-Base interactions energy: -70.952
where: short stacking energy: -29.778
Base-Backbone interact. energy: -0.001
local terms energy: -35.675876
where:
bonds (distance) C4'-P energy: -6.254
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -6.170
flat angles P-C4'-P energy: -7.630
tors. eta vs tors. theta energy: -6.316
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: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -107.098768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.098768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.098768 (E_RNA)
where:
Base-Base interactions energy: -70.271
where: short stacking energy: -29.154
Base-Backbone interact. energy: -0.854
local terms energy: -35.974302
where:
bonds (distance) C4'-P energy: -6.604
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -9.040
flat angles P-C4'-P energy: -4.280
tors. eta vs tors. theta energy: -7.883
Dist. restrs. and SS energy: 0.000 (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: 101
Temperature: 1.050000
Total energy: -101.793999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.793999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.850205 (E_RNA)
where:
Base-Base interactions energy: -63.681
where: short stacking energy: -26.257
Base-Backbone interact. energy: -0.099
local terms energy: -38.069875
where:
bonds (distance) C4'-P energy: -8.084
bonds (distance) P-C4' energy: -8.538
flat angles C4'-P-C4' energy: -8.182
flat angles P-C4'-P energy: -6.732
tors. eta vs tors. theta energy: -6.533
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -102.216750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.250534 (E_RNA)
where:
Base-Base interactions energy: -64.104
where: short stacking energy: -26.238
Base-Backbone interact. energy: -1.652
local terms energy: -36.494411
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.953
flat angles P-C4'-P energy: -6.232
tors. eta vs tors. theta energy: -7.412
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -100.371821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.384582 (E_RNA)
where:
Base-Base interactions energy: -65.191
where: short stacking energy: -22.059
Base-Backbone interact. energy: -1.826
local terms energy: -33.367633
where:
bonds (distance) C4'-P energy: -5.439
bonds (distance) P-C4' energy: -7.088
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: -6.232
tors. eta vs tors. theta energy: -6.376
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -97.531890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.531890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.531890 (E_RNA)
where:
Base-Base interactions energy: -61.836
where: short stacking energy: -23.665
Base-Backbone interact. energy: -0.806
local terms energy: -34.889877
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.780
flat angles C4'-P-C4' energy: -6.417
flat angles P-C4'-P energy: -6.690
tors. eta vs tors. theta energy: -4.669
Dist. restrs. and SS energy: 0.000 (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: 101
Temperature: 1.250000
Total energy: -95.886029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.886029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.936670 (E_RNA)
where:
Base-Base interactions energy: -59.466
where: short stacking energy: -27.889
Base-Backbone interact. energy: -0.103
local terms energy: -36.368478
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -6.177
flat angles C4'-P-C4' energy: -7.964
flat angles P-C4'-P energy: -4.437
tors. eta vs tors. theta energy: -9.758
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -92.653849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.653849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.780025 (E_RNA)
where:
Base-Base interactions energy: -60.375
where: short stacking energy: -25.515
Base-Backbone interact. energy: -0.041
local terms energy: -32.364191
where:
bonds (distance) C4'-P energy: -5.664
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.140
flat angles P-C4'-P energy: -4.218
tors. eta vs tors. theta energy: -6.252
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -86.963644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.963644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.147609 (E_RNA)
where:
Base-Base interactions energy: -56.769
where: short stacking energy: -24.577
Base-Backbone interact. energy: -0.424
local terms energy: -29.954189
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -5.509
flat angles C4'-P-C4' energy: -6.666
flat angles P-C4'-P energy: -5.123
tors. eta vs tors. theta energy: -5.867
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1352309
moves confirmed later: 1522997
all moves confirmed: 2875306
percent of confirmed moves: 1.797066
current total energy: -98.376226
recalc. total energy: -98.376226
replica 8 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1278231
moves confirmed later: 1428904
all moves confirmed: 2707135
percent of confirmed moves: 1.691959
current total energy: -94.108873
recalc. total energy: -94.108873
replica 7 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1281878
moves confirmed later: 1431226
all moves confirmed: 2713104
percent of confirmed moves: 1.695690
current total energy: -91.025810
recalc. total energy: -91.025810
replica 1 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1278255
moves confirmed later: 1431003
all moves confirmed: 2709258
percent of confirmed moves: 1.693286
current total energy: -97.111757
recalc. total energy: -97.111757
replica 5 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1309983
moves confirmed later: 1470876
all moves confirmed: 2780859
percent of confirmed moves: 1.738037
current total energy: -82.524438
recalc. total energy: -82.524438
replica 2 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1298898
moves confirmed later: 1458154
all moves confirmed: 2757052
percent of confirmed moves: 1.723157
current total energy: -70.955868
recalc. total energy: -70.955868
replica 6 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1433626
moves confirmed later: 1619282
all moves confirmed: 3052908
percent of confirmed moves: 1.908068
current total energy: -73.468247
recalc. total energy: -73.468247
replica 3 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1433063
moves confirmed later: 1609308
all moves confirmed: 3042371
percent of confirmed moves: 1.901482
current total energy: -53.496165
recalc. total energy: -53.496165
replica 9 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1266985
moves confirmed later: 1408166
all moves confirmed: 2675151
percent of confirmed moves: 1.671969
current total energy: -65.956498
recalc. total energy: -65.956498
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1299156
moves confirmed later: 1453156
all moves confirmed: 2752312
percent of confirmed moves: 1.720195
current total energy: -62.774058
recalc. total energy: -62.774058
out arg RESULTS//1/Tetraloop_10_steps-47b8dd38_01
Time of doing 1600000 iterations: 143.980 seconds