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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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-cb6040cf/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-cb6040cf/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: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.869715 (E_RNA)
where:
Base-Base interactions energy: -71.588
where: short stacking energy: -29.888
Base-Backbone interact. energy: -0.530
local terms energy: -31.751244
where:
bonds (distance) C4'-P energy: -4.405
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -5.910
flat angles P-C4'-P energy: -5.267
tors. eta vs tors. theta energy: -8.674
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: 3
Temperature: 1.100000
Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.761089 (E_RNA)
where:
Base-Base interactions energy: -48.681
where: short stacking energy: -18.554
Base-Backbone interact. energy: -0.009
local terms energy: -30.071053
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.454
flat angles P-C4'-P energy: -4.951
tors. eta vs tors. theta energy: -2.292
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: 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: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.667933 (E_RNA)
where:
Base-Base interactions energy: -61.959
where: short stacking energy: -29.106
Base-Backbone interact. energy: -0.624
local terms energy: -32.085000
where:
bonds (distance) C4'-P energy: -7.221
bonds (distance) P-C4' energy: -6.735
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -2.266
tors. eta vs tors. theta energy: -8.961
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: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.715695 (E_RNA)
where:
Base-Base interactions energy: -54.250
where: short stacking energy: -22.586
Base-Backbone interact. energy: -1.085
local terms energy: -32.381232
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -5.408
flat angles P-C4'-P energy: -6.289
tors. eta vs tors. theta energy: -4.450
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.740859 (E_RNA)
where:
Base-Base interactions energy: -70.836
where: short stacking energy: -31.095
Base-Backbone interact. energy: -0.001
local terms energy: -33.904128
where:
bonds (distance) C4'-P energy: -6.875
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -2.509
tors. eta vs tors. theta energy: -8.742
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.737913 (E_RNA)
where:
Base-Base interactions energy: -60.617
where: short stacking energy: -26.014
Base-Backbone interact. energy: -0.099
local terms energy: -32.021891
where:
bonds (distance) C4'-P energy: -5.476
bonds (distance) P-C4' energy: -8.047
flat angles C4'-P-C4' energy: -8.793
flat angles P-C4'-P energy: -5.276
tors. eta vs tors. theta energy: -4.430
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: 4
Temperature: 1.200000
Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.525423 (E_RNA)
where:
Base-Base interactions energy: -62.155
where: short stacking energy: -20.867
Base-Backbone interact. energy: -0.359
local terms energy: -33.011619
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -6.619
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -3.855
tors. eta vs tors. theta energy: -6.287
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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.023963 (E_RNA)
where:
Base-Base interactions energy: -64.964
where: short stacking energy: -23.597
Base-Backbone interact. energy: -0.173
local terms energy: -30.886695
where:
bonds (distance) C4'-P energy: -6.089
bonds (distance) P-C4' energy: -4.990
flat angles C4'-P-C4' energy: -5.480
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -6.971
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: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.417406 (E_RNA)
where:
Base-Base interactions energy: -59.844
where: short stacking energy: -22.179
Base-Backbone interact. energy: -0.137
local terms energy: -34.436138
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -6.790
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -4.248
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.749475 (E_RNA)
where:
Base-Base interactions energy: -57.099
where: short stacking energy: -20.405
Base-Backbone interact. energy: -0.104
local terms energy: -28.546585
where:
bonds (distance) C4'-P energy: -3.337
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -6.874
flat angles P-C4'-P energy: -5.020
tors. eta vs tors. theta energy: -4.725
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.894510 (E_RNA)
where:
Base-Base interactions energy: -71.315
where: short stacking energy: -29.652
Base-Backbone interact. energy: -0.042
local terms energy: -37.538448
where:
bonds (distance) C4'-P energy: -6.694
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -8.759
flat angles P-C4'-P energy: -6.799
tors. eta vs tors. theta energy: -6.640
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.341961 (E_RNA)
where:
Base-Base interactions energy: -68.622
where: short stacking energy: -32.500
Base-Backbone interact. energy: -0.033
local terms energy: -35.687246
where:
bonds (distance) C4'-P energy: -7.451
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.446
flat angles P-C4'-P energy: -5.504
tors. eta vs tors. theta energy: -7.094
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -102.775268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.775268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.778165 (E_RNA)
where:
Base-Base interactions energy: -66.457
where: short stacking energy: -27.535
Base-Backbone interact. energy: -0.400
local terms energy: -35.920995
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.191
flat angles P-C4'-P energy: -5.313
tors. eta vs tors. theta energy: -7.744
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: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -100.558433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.750051 (E_RNA)
where:
Base-Base interactions energy: -68.373
where: short stacking energy: -26.981
Base-Backbone interact. energy: -0.083
local terms energy: -32.293856
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -6.601
flat angles C4'-P-C4' energy: -4.764
flat angles P-C4'-P energy: -3.878
tors. eta vs tors. theta energy: -8.122
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -100.210570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.210570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.459353 (E_RNA)
where:
Base-Base interactions energy: -64.181
where: short stacking energy: -30.254
Base-Backbone interact. energy: -0.432
local terms energy: -35.846663
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -7.925
flat angles C4'-P-C4' energy: -6.775
flat angles P-C4'-P energy: -5.102
tors. eta vs tors. theta energy: -8.705
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -95.689141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.721985 (E_RNA)
where:
Base-Base interactions energy: -64.261
where: short stacking energy: -25.119
Base-Backbone interact. energy: -0.000
local terms energy: -31.461152
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -5.214
flat angles P-C4'-P energy: -3.573
tors. eta vs tors. theta energy: -5.497
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: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.724580 (E_RNA)
where:
Base-Base interactions energy: -65.284
where: short stacking energy: -26.349
Base-Backbone interact. energy: 0.277
local terms energy: -25.717234
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -6.653
flat angles C4'-P-C4' energy: -6.060
flat angles P-C4'-P energy: -1.790
tors. eta vs tors. theta energy: -5.463
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.796763 (E_RNA)
where:
Base-Base interactions energy: -75.235
where: short stacking energy: -33.196
Base-Backbone interact. energy: -0.399
local terms energy: -33.162573
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -4.634
flat angles P-C4'-P energy: -6.352
tors. eta vs tors. theta energy: -7.273
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 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: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.315499 (E_RNA)
where:
Base-Base interactions energy: -72.555
where: short stacking energy: -29.873
Base-Backbone interact. energy: -0.001
local terms energy: -33.759670
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -6.109
flat angles P-C4'-P energy: -2.880
tors. eta vs tors. theta energy: -8.928
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.969821 (E_RNA)
where:
Base-Base interactions energy: -67.979
where: short stacking energy: -26.456
Base-Backbone interact. energy: -0.401
local terms energy: -34.590179
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -6.517
flat angles C4'-P-C4' energy: -6.420
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.739278 (E_RNA)
where:
Base-Base interactions energy: -67.657
where: short stacking energy: -28.330
Base-Backbone interact. energy: -0.034
local terms energy: -34.048702
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -7.106
flat angles P-C4'-P energy: -1.847
tors. eta vs tors. theta energy: -9.184
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -98.814586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.814586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.818163 (E_RNA)
where:
Base-Base interactions energy: -66.284
where: short stacking energy: -26.181
Base-Backbone interact. energy: -0.010
local terms energy: -32.524664
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -6.618
flat angles C4'-P-C4' energy: -5.279
flat angles P-C4'-P energy: -3.854
tors. eta vs tors. theta energy: -10.242
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: 6
Temperature: 1.200000
Total energy: -105.679582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.679582 (E_RNA)
where:
Base-Base interactions energy: -67.199
where: short stacking energy: -28.694
Base-Backbone interact. energy: -0.476
local terms energy: -38.004389
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.835
flat angles P-C4'-P energy: -5.650
tors. eta vs tors. theta energy: -6.816
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -95.114554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.114554 (E_RNA)
where:
Base-Base interactions energy: -67.079
where: short stacking energy: -27.009
Base-Backbone interact. energy: -0.001
local terms energy: -28.034419
where:
bonds (distance) C4'-P energy: -5.130
bonds (distance) P-C4' energy: -6.254
flat angles C4'-P-C4' energy: -8.338
flat angles P-C4'-P energy: -2.818
tors. eta vs tors. theta energy: -5.494
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -96.285037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.337270 (E_RNA)
where:
Base-Base interactions energy: -63.703
where: short stacking energy: -25.909
Base-Backbone interact. energy: -0.001
local terms energy: -32.633387
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -6.547
flat angles C4'-P-C4' energy: -7.013
flat angles P-C4'-P energy: -5.635
tors. eta vs tors. theta energy: -6.756
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: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -83.583499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.643581 (E_RNA)
where:
Base-Base interactions energy: -56.678
where: short stacking energy: -21.171
Base-Backbone interact. energy: -0.515
local terms energy: -26.449714
where:
bonds (distance) C4'-P energy: -4.499
bonds (distance) P-C4' energy: -4.296
flat angles C4'-P-C4' energy: -7.064
flat angles P-C4'-P energy: -5.256
tors. eta vs tors. theta energy: -5.334
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.710465 (E_RNA)
where:
Base-Base interactions energy: -71.447
where: short stacking energy: -30.947
Base-Backbone interact. energy: -1.652
local terms energy: -35.611715
where:
bonds (distance) C4'-P energy: -6.987
bonds (distance) P-C4' energy: -6.231
flat angles C4'-P-C4' energy: -7.758
flat angles P-C4'-P energy: -6.646
tors. eta vs tors. theta energy: -7.990
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.317725 (E_RNA)
where:
Base-Base interactions energy: -67.385
where: short stacking energy: -27.266
Base-Backbone interact. energy: -0.190
local terms energy: -36.742519
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -7.985
flat angles P-C4'-P energy: -3.917
tors. eta vs tors. theta energy: -8.127
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 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: 2
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.260651 (E_RNA)
where:
Base-Base interactions energy: -68.603
where: short stacking energy: -28.435
Base-Backbone interact. energy: -0.335
local terms energy: -33.322515
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -8.277
flat angles C4'-P-C4' energy: -7.249
flat angles P-C4'-P energy: -1.561
tors. eta vs tors. theta energy: -7.824
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.602295 (E_RNA)
where:
Base-Base interactions energy: -67.036
where: short stacking energy: -26.935
Base-Backbone interact. energy: -0.093
local terms energy: -35.472979
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.957
flat angles P-C4'-P energy: -4.328
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -101.747198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.747198 (E_RNA)
where:
Base-Base interactions energy: -71.243
where: short stacking energy: -29.175
Base-Backbone interact. energy: -0.879
local terms energy: -29.625266
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -7.456
flat angles C4'-P-C4' energy: -5.530
flat angles P-C4'-P energy: -3.961
tors. eta vs tors. theta energy: -6.225
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: 7, replica: 8
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -98.057247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.057247 (E_RNA)
where:
Base-Base interactions energy: -64.013
where: short stacking energy: -24.619
Base-Backbone interact. energy: -0.516
local terms energy: -33.528692
where:
bonds (distance) C4'-P energy: -6.867
bonds (distance) P-C4' energy: -6.920
flat angles C4'-P-C4' energy: -5.942
flat angles P-C4'-P energy: -5.573
tors. eta vs tors. theta energy: -8.227
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: 8, replica: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -106.423024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.423024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.424023 (E_RNA)
where:
Base-Base interactions energy: -72.154
where: short stacking energy: -28.388
Base-Backbone interact. energy: -1.013
local terms energy: -33.256899
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -6.805
flat angles C4'-P-C4' energy: -5.389
flat angles P-C4'-P energy: -7.369
tors. eta vs tors. theta energy: -6.595
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: 7
Temperature: 1.300000
Total energy: -93.369839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.495009 (E_RNA)
where:
Base-Base interactions energy: -58.653
where: short stacking energy: -20.866
Base-Backbone interact. energy: -0.715
local terms energy: -34.127102
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -6.559
flat angles P-C4'-P energy: -4.966
tors. eta vs tors. theta energy: -5.415
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -88.212745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.349246 (E_RNA)
where:
Base-Base interactions energy: -57.180
where: short stacking energy: -17.425
Base-Backbone interact. energy: -0.156
local terms energy: -31.014161
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -5.579
flat angles C4'-P-C4' energy: -6.449
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -6.092
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.844521 (E_RNA)
where:
Base-Base interactions energy: -72.931
where: short stacking energy: -31.370
Base-Backbone interact. energy: -0.157
local terms energy: -35.756442
where:
bonds (distance) C4'-P energy: -6.102
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -4.305
flat angles P-C4'-P energy: -6.752
tors. eta vs tors. theta energy: -9.972
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: 2, replica: 4
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.807980 (E_RNA)
where:
Base-Base interactions energy: -66.037
where: short stacking energy: -29.217
Base-Backbone interact. energy: -0.757
local terms energy: -38.014141
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -8.531
flat angles P-C4'-P energy: -5.278
tors. eta vs tors. theta energy: -8.523
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.854537 (E_RNA)
where:
Base-Base interactions energy: -69.451
where: short stacking energy: -28.429
Base-Backbone interact. energy: -1.757
local terms energy: -31.647231
where:
bonds (distance) C4'-P energy: -5.820
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.563
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -6.199
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: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -99.124235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.124235 (E_RNA)
where:
Base-Base interactions energy: -65.834
where: short stacking energy: -21.879
Base-Backbone interact. energy: -0.055
local terms energy: -33.235467
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -9.254
flat angles P-C4'-P energy: -5.250
tors. eta vs tors. theta energy: -5.491
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -102.314961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.367748 (E_RNA)
where:
Base-Base interactions energy: -66.811
where: short stacking energy: -28.911
Base-Backbone interact. energy: -0.000
local terms energy: -35.557145
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.122
flat angles P-C4'-P energy: -3.778
tors. eta vs tors. theta energy: -8.093
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: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.700566 (E_RNA)
where:
Base-Base interactions energy: -66.215
where: short stacking energy: -25.224
Base-Backbone interact. energy: -0.087
local terms energy: -33.398795
where:
bonds (distance) C4'-P energy: -6.229
bonds (distance) P-C4' energy: -8.774
flat angles C4'-P-C4' energy: -6.690
flat angles P-C4'-P energy: -4.591
tors. eta vs tors. theta energy: -7.115
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -95.417671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.417671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.513044 (E_RNA)
where:
Base-Base interactions energy: -64.427
where: short stacking energy: -22.764
Base-Backbone interact. energy: -0.532
local terms energy: -30.554785
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -5.978
flat angles P-C4'-P energy: -2.786
tors. eta vs tors. theta energy: -6.184
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: 8, replica: 8
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -92.412769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.412769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.504191 (E_RNA)
where:
Base-Base interactions energy: -62.249
where: short stacking energy: -20.063
Base-Backbone interact. energy: -0.100
local terms energy: -30.154755
where:
bonds (distance) C4'-P energy: -6.445
bonds (distance) P-C4' energy: -5.656
flat angles C4'-P-C4' energy: -6.986
flat angles P-C4'-P energy: -6.167
tors. eta vs tors. theta energy: -4.900
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: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -92.146669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.202386 (E_RNA)
where:
Base-Base interactions energy: -62.146
where: short stacking energy: -23.194
Base-Backbone interact. energy: -0.779
local terms energy: -29.277593
where:
bonds (distance) C4'-P energy: -5.066
bonds (distance) P-C4' energy: -5.959
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: -4.372
tors. eta vs tors. theta energy: -5.738
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: 10, replica: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -96.674455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.674455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.768799 (E_RNA)
where:
Base-Base interactions energy: -63.128
where: short stacking energy: -25.735
Base-Backbone interact. energy: -0.001
local terms energy: -33.639865
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -6.739
flat angles P-C4'-P energy: -5.386
tors. eta vs tors. theta energy: -5.339
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.346001 (E_RNA)
where:
Base-Base interactions energy: -71.364
where: short stacking energy: -29.379
Base-Backbone interact. energy: -0.864
local terms energy: -36.117942
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.566
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -7.098
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -105.984173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.984173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.984173 (E_RNA)
where:
Base-Base interactions energy: -67.539
where: short stacking energy: -28.457
Base-Backbone interact. energy: -0.050
local terms energy: -38.395999
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -9.125
flat angles P-C4'-P energy: -5.302
tors. eta vs tors. theta energy: -7.470
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -106.887324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.887324 (E_RNA)
where:
Base-Base interactions energy: -68.070
where: short stacking energy: -29.234
Base-Backbone interact. energy: -0.477
local terms energy: -38.340362
where:
bonds (distance) C4'-P energy: -4.710
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.838
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -9.557
Dist. restrs. and SS energy: 0.000 (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: 9
Temperature: 1.050000
Total energy: -102.449647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.449647 (E_RNA)
where:
Base-Base interactions energy: -69.365
where: short stacking energy: -26.100
Base-Backbone interact. energy: -0.252
local terms energy: -32.832669
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -7.961
flat angles P-C4'-P energy: -2.191
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: 5, replica: 5
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -105.350473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.350473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.350473 (E_RNA)
where:
Base-Base interactions energy: -72.077
where: short stacking energy: -29.431
Base-Backbone interact. energy: -1.562
local terms energy: -31.710940
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -4.898
flat angles C4'-P-C4' energy: -4.549
flat angles P-C4'-P energy: -5.877
tors. eta vs tors. theta energy: -8.410
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -102.321635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.321635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.441426 (E_RNA)
where:
Base-Base interactions energy: -68.921
where: short stacking energy: -30.863
Base-Backbone interact. energy: -0.560
local terms energy: -32.960404
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -6.916
flat angles P-C4'-P energy: -4.156
tors. eta vs tors. theta energy: -6.162
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.387661 (E_RNA)
where:
Base-Base interactions energy: -63.556
where: short stacking energy: -24.991
Base-Backbone interact. energy: -0.419
local terms energy: -34.412311
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -7.870
flat angles C4'-P-C4' energy: -8.747
flat angles P-C4'-P energy: -4.052
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -96.732662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.732662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.850854 (E_RNA)
where:
Base-Base interactions energy: -63.687
where: short stacking energy: -24.273
Base-Backbone interact. energy: -1.013
local terms energy: -32.150530
where:
bonds (distance) C4'-P energy: -5.517
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.586
flat angles P-C4'-P energy: -4.614
tors. eta vs tors. theta energy: -5.536
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: 9, replica: 10
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -93.700087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.700087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.821451 (E_RNA)
where:
Base-Base interactions energy: -59.240
where: short stacking energy: -22.673
Base-Backbone interact. energy: -0.655
local terms energy: -33.926649
where:
bonds (distance) C4'-P energy: -5.138
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -8.857
flat angles P-C4'-P energy: -5.787
tors. eta vs tors. theta energy: -6.389
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -95.388045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.388045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.667574 (E_RNA)
where:
Base-Base interactions energy: -66.712
where: short stacking energy: -26.368
Base-Backbone interact. energy: -0.487
local terms energy: -28.468506
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -6.376
flat angles P-C4'-P energy: -0.205
tors. eta vs tors. theta energy: -5.242
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -112.110032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.156295 (E_RNA)
where:
Base-Base interactions energy: -73.609
where: short stacking energy: -32.967
Base-Backbone interact. energy: -1.127
local terms energy: -37.420115
where:
bonds (distance) C4'-P energy: -5.783
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.987
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.119021 (E_RNA)
where:
Base-Base interactions energy: -70.903
where: short stacking energy: -25.513
Base-Backbone interact. energy: -0.216
local terms energy: -31.000618
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -5.859
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -4.001
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -106.222152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.222152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.257127 (E_RNA)
where:
Base-Base interactions energy: -71.413
where: short stacking energy: -28.829
Base-Backbone interact. energy: -0.482
local terms energy: -34.361408
where:
bonds (distance) C4'-P energy: -4.616
bonds (distance) P-C4' energy: -8.302
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -5.062
tors. eta vs tors. theta energy: -9.241
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -101.119903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.119903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.119903 (E_RNA)
where:
Base-Base interactions energy: -65.855
where: short stacking energy: -28.163
Base-Backbone interact. energy: -0.340
local terms energy: -34.925207
where:
bonds (distance) C4'-P energy: -5.749
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -8.165
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -6.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -98.994212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.073575 (E_RNA)
where:
Base-Base interactions energy: -63.854
where: short stacking energy: -20.254
Base-Backbone interact. energy: -0.301
local terms energy: -34.919088
where:
bonds (distance) C4'-P energy: -5.647
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.231
flat angles P-C4'-P energy: -5.067
tors. eta vs tors. theta energy: -7.313
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -101.722847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.799147 (E_RNA)
where:
Base-Base interactions energy: -66.685
where: short stacking energy: -28.026
Base-Backbone interact. energy: -0.887
local terms energy: -34.226877
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -5.179
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -8.312
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -97.274238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.274238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.440007 (E_RNA)
where:
Base-Base interactions energy: -64.389
where: short stacking energy: -28.722
Base-Backbone interact. energy: -0.075
local terms energy: -32.975428
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -4.919
flat angles P-C4'-P energy: -4.135
tors. eta vs tors. theta energy: -8.177
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.243400 (E_RNA)
where:
Base-Base interactions energy: -68.540
where: short stacking energy: -29.899
Base-Backbone interact. energy: -1.447
local terms energy: -37.256302
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -6.578
flat angles C4'-P-C4' energy: -7.967
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -8.266
Dist. restrs. and SS energy: 0.000 (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: 10
Temperature: 1.300000
Total energy: -87.152512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.152512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.299285 (E_RNA)
where:
Base-Base interactions energy: -62.340
where: short stacking energy: -24.966
Base-Backbone interact. energy: -0.607
local terms energy: -24.352711
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -6.452
flat angles C4'-P-C4' energy: -2.721
flat angles P-C4'-P energy: -2.336
tors. eta vs tors. theta energy: -4.882
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: 10, replica: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -99.093729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.093729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.104847 (E_RNA)
where:
Base-Base interactions energy: -63.097
where: short stacking energy: -25.914
Base-Backbone interact. energy: 0.297
local terms energy: -36.304594
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -7.862
flat angles P-C4'-P energy: -6.471
tors. eta vs tors. theta energy: -6.703
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: 1, replica: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -108.480185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.480185 (E_RNA)
where:
Base-Base interactions energy: -74.757
where: short stacking energy: -31.199
Base-Backbone interact. energy: -0.000
local terms energy: -33.722674
where:
bonds (distance) C4'-P energy: -5.287
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -3.177
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: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -109.241085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.241085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.251531 (E_RNA)
where:
Base-Base interactions energy: -73.213
where: short stacking energy: -29.555
Base-Backbone interact. energy: -1.144
local terms energy: -34.895137
where:
bonds (distance) C4'-P energy: -7.092
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -8.512
flat angles P-C4'-P energy: -4.057
tors. eta vs tors. theta energy: -6.930
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: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.810047 (E_RNA)
where:
Base-Base interactions energy: -68.456
where: short stacking energy: -30.686
Base-Backbone interact. energy: -0.018
local terms energy: -33.335790
where:
bonds (distance) C4'-P energy: -5.796
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -4.815
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -100.959205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.959205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.964102 (E_RNA)
where:
Base-Base interactions energy: -68.067
where: short stacking energy: -30.322
Base-Backbone interact. energy: -0.357
local terms energy: -32.539981
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -8.598
flat angles P-C4'-P energy: -1.243
tors. eta vs tors. theta energy: -6.704
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -99.380210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.461706 (E_RNA)
where:
Base-Base interactions energy: -62.097
where: short stacking energy: -26.809
Base-Backbone interact. energy: -2.134
local terms energy: -35.230765
where:
bonds (distance) C4'-P energy: -5.994
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -5.612
flat angles P-C4'-P energy: -5.815
tors. eta vs tors. theta energy: -9.664
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -98.885453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.885453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.961772 (E_RNA)
where:
Base-Base interactions energy: -65.289
where: short stacking energy: -27.790
Base-Backbone interact. energy: -0.703
local terms energy: -32.968970
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -7.512
flat angles C4'-P-C4' energy: -5.644
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -6.617
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -99.517147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.517147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.619974 (E_RNA)
where:
Base-Base interactions energy: -69.922
where: short stacking energy: -29.600
Base-Backbone interact. energy: -0.412
local terms energy: -29.286339
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -6.668
flat angles C4'-P-C4' energy: -7.123
flat angles P-C4'-P energy: -3.982
tors. eta vs tors. theta energy: -5.400
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: 11
Temperature: 1.250000
Total energy: -83.119486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.119486 (E_RNA)
where:
Base-Base interactions energy: -52.162
where: short stacking energy: -19.359
Base-Backbone interact. energy: 0.251
local terms energy: -31.208043
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -9.365
flat angles P-C4'-P energy: -5.898
tors. eta vs tors. theta energy: -2.932
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: 9, replica: 6
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -91.953498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.024223 (E_RNA)
where:
Base-Base interactions energy: -65.331
where: short stacking energy: -26.799
Base-Backbone interact. energy: -0.019
local terms energy: -26.674251
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -6.752
flat angles C4'-P-C4' energy: -6.028
flat angles P-C4'-P energy: -1.030
tors. eta vs tors. theta energy: -5.562
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: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -92.276331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.276331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.276331 (E_RNA)
where:
Base-Base interactions energy: -61.169
where: short stacking energy: -22.395
Base-Backbone interact. energy: -0.012
local terms energy: -31.095678
where:
bonds (distance) C4'-P energy: -5.448
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.434
flat angles P-C4'-P energy: -5.551
tors. eta vs tors. theta energy: -4.261
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -108.333324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.333324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.339850 (E_RNA)
where:
Base-Base interactions energy: -71.695
where: short stacking energy: -28.913
Base-Backbone interact. energy: -0.962
local terms energy: -35.682919
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -6.941
flat angles P-C4'-P energy: -5.772
tors. eta vs tors. theta energy: -5.813
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -108.642609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.726932 (E_RNA)
where:
Base-Base interactions energy: -71.862
where: short stacking energy: -29.875
Base-Backbone interact. energy: -0.745
local terms energy: -36.119686
where:
bonds (distance) C4'-P energy: -7.446
bonds (distance) P-C4' energy: -7.702
flat angles C4'-P-C4' energy: -4.876
flat angles P-C4'-P energy: -6.429
tors. eta vs tors. theta energy: -9.666
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -106.444811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.444811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.460894 (E_RNA)
where:
Base-Base interactions energy: -69.873
where: short stacking energy: -28.100
Base-Backbone interact. energy: -0.735
local terms energy: -35.852795
where:
bonds (distance) C4'-P energy: -6.698
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -5.464
flat angles P-C4'-P energy: -7.437
tors. eta vs tors. theta energy: -7.653
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -99.442123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.455940 (E_RNA)
where:
Base-Base interactions energy: -65.552
where: short stacking energy: -27.679
Base-Backbone interact. energy: -0.009
local terms energy: -33.894480
where:
bonds (distance) C4'-P energy: -7.523
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.411
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -6.726
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -106.334817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.334817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.345237 (E_RNA)
where:
Base-Base interactions energy: -70.378
where: short stacking energy: -29.483
Base-Backbone interact. energy: -1.505
local terms energy: -34.461967
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -5.488
flat angles P-C4'-P energy: -1.852
tors. eta vs tors. theta energy: -9.625
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -102.674541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.674541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.679174 (E_RNA)
where:
Base-Base interactions energy: -69.060
where: short stacking energy: -25.514
Base-Backbone interact. energy: 0.002
local terms energy: -33.621384
where:
bonds (distance) C4'-P energy: -8.280
bonds (distance) P-C4' energy: -7.404
flat angles C4'-P-C4' energy: -6.062
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -6.624
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: 1
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -100.328743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.328743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.399764 (E_RNA)
where:
Base-Base interactions energy: -64.630
where: short stacking energy: -25.334
Base-Backbone interact. energy: -0.112
local terms energy: -35.657608
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -5.375
flat angles C4'-P-C4' energy: -8.275
flat angles P-C4'-P energy: -5.975
tors. eta vs tors. theta energy: -7.104
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -92.986492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.986492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.202906 (E_RNA)
where:
Base-Base interactions energy: -60.683
where: short stacking energy: -19.422
Base-Backbone interact. energy: -0.003
local terms energy: -32.516925
where:
bonds (distance) C4'-P energy: -5.953
bonds (distance) P-C4' energy: -7.005
flat angles C4'-P-C4' energy: -7.523
flat angles P-C4'-P energy: -4.812
tors. eta vs tors. theta energy: -7.223
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -94.825016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.825016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.825016 (E_RNA)
where:
Base-Base interactions energy: -65.176
where: short stacking energy: -25.001
Base-Backbone interact. energy: -0.003
local terms energy: -29.645975
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -4.620
flat angles P-C4'-P energy: -4.011
tors. eta vs tors. theta energy: -5.804
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -87.270255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.270255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.350447 (E_RNA)
where:
Base-Base interactions energy: -61.921
where: short stacking energy: -20.594
Base-Backbone interact. energy: -0.169
local terms energy: -25.260453
where:
bonds (distance) C4'-P energy: -2.578
bonds (distance) P-C4' energy: -5.479
flat angles C4'-P-C4' energy: -7.245
flat angles P-C4'-P energy: -4.370
tors. eta vs tors. theta energy: -5.589
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -104.571559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.720529 (E_RNA)
where:
Base-Base interactions energy: -67.847
where: short stacking energy: -29.211
Base-Backbone interact. energy: -2.046
local terms energy: -34.827858
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -8.503
flat angles P-C4'-P energy: -6.263
tors. eta vs tors. theta energy: -6.071
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -103.350397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.350397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.399332 (E_RNA)
where:
Base-Base interactions energy: -66.601
where: short stacking energy: -26.313
Base-Backbone interact. energy: -1.558
local terms energy: -35.240620
where:
bonds (distance) C4'-P energy: -6.152
bonds (distance) P-C4' energy: -7.485
flat angles C4'-P-C4' energy: -8.588
flat angles P-C4'-P energy: -6.151
tors. eta vs tors. theta energy: -6.864
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -103.930383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.930383 (E_RNA)
where:
Base-Base interactions energy: -68.593
where: short stacking energy: -29.667
Base-Backbone interact. energy: -0.306
local terms energy: -35.032117
where:
bonds (distance) C4'-P energy: -4.695
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -8.462
flat angles P-C4'-P energy: -4.036
tors. eta vs tors. theta energy: -9.174
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -106.956827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.956827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.059204 (E_RNA)
where:
Base-Base interactions energy: -68.859
where: short stacking energy: -28.949
Base-Backbone interact. energy: -1.487
local terms energy: -36.713675
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.832
flat angles P-C4'-P energy: -6.421
tors. eta vs tors. theta energy: -5.713
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -103.116805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.481882 (E_RNA)
where:
Base-Base interactions energy: -68.609
where: short stacking energy: -29.047
Base-Backbone interact. energy: -0.062
local terms energy: -34.810889
where:
bonds (distance) C4'-P energy: -5.663
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.247
flat angles P-C4'-P energy: -5.887
tors. eta vs tors. theta energy: -7.743
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -94.316556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.326043 (E_RNA)
where:
Base-Base interactions energy: -61.700
where: short stacking energy: -21.384
Base-Backbone interact. energy: -0.105
local terms energy: -32.521613
where:
bonds (distance) C4'-P energy: -6.280
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -7.505
flat angles P-C4'-P energy: -5.850
tors. eta vs tors. theta energy: -3.821
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -93.121453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.121453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.460173 (E_RNA)
where:
Base-Base interactions energy: -63.065
where: short stacking energy: -28.622
Base-Backbone interact. energy: -0.001
local terms energy: -30.394197
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -7.643
flat angles P-C4'-P energy: -3.195
tors. eta vs tors. theta energy: -3.460
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -101.519390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.623256 (E_RNA)
where:
Base-Base interactions energy: -66.026
where: short stacking energy: -24.139
Base-Backbone interact. energy: -0.997
local terms energy: -34.600323
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -8.015
flat angles P-C4'-P energy: -3.055
tors. eta vs tors. theta energy: -7.274
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: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -96.556849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.556849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.649647 (E_RNA)
where:
Base-Base interactions energy: -65.518
where: short stacking energy: -27.248
Base-Backbone interact. energy: -0.946
local terms energy: -30.186005
where:
bonds (distance) C4'-P energy: -5.025
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -3.878
flat angles P-C4'-P energy: -3.882
tors. eta vs tors. theta energy: -8.532
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: 10, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -91.576420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.614173 (E_RNA)
where:
Base-Base interactions energy: -59.396
where: short stacking energy: -22.905
Base-Backbone interact. energy: 0.135
local terms energy: -32.352453
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -3.801
flat angles P-C4'-P energy: -3.467
tors. eta vs tors. theta energy: -7.547
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -108.565020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.565020 (E_RNA)
where:
Base-Base interactions energy: -70.505
where: short stacking energy: -29.107
Base-Backbone interact. energy: -0.219
local terms energy: -37.840961
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -6.163
flat angles P-C4'-P energy: -5.315
tors. eta vs tors. theta energy: -8.047
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: 2, replica: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -105.612585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.612585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.612585 (E_RNA)
where:
Base-Base interactions energy: -69.466
where: short stacking energy: -27.179
Base-Backbone interact. energy: -0.118
local terms energy: -36.028241
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.090
flat angles P-C4'-P energy: -6.297
tors. eta vs tors. theta energy: -6.616
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -103.423754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.423754 (E_RNA)
where:
Base-Base interactions energy: -66.325
where: short stacking energy: -28.966
Base-Backbone interact. energy: -1.393
local terms energy: -35.705937
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.289
flat angles P-C4'-P energy: -5.738
tors. eta vs tors. theta energy: -8.265
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: 3
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -101.627934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.660935 (E_RNA)
where:
Base-Base interactions energy: -66.928
where: short stacking energy: -25.767
Base-Backbone interact. energy: -0.000
local terms energy: -34.732377
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -6.632
flat angles P-C4'-P energy: -4.627
tors. eta vs tors. theta energy: -6.858
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -98.931092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.931092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.940428 (E_RNA)
where:
Base-Base interactions energy: -67.501
where: short stacking energy: -27.028
Base-Backbone interact. energy: -0.512
local terms energy: -30.927995
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.156
flat angles C4'-P-C4' energy: -7.254
flat angles P-C4'-P energy: -2.793
tors. eta vs tors. theta energy: -5.400
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: 1
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -100.432000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.432000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.440039 (E_RNA)
where:
Base-Base interactions energy: -69.937
where: short stacking energy: -23.282
Base-Backbone interact. energy: -0.139
local terms energy: -30.363545
where:
bonds (distance) C4'-P energy: -4.836
bonds (distance) P-C4' energy: -7.238
flat angles C4'-P-C4' energy: -6.859
flat angles P-C4'-P energy: -5.715
tors. eta vs tors. theta energy: -5.717
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: 10
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -93.435189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.435189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.435189 (E_RNA)
where:
Base-Base interactions energy: -65.015
where: short stacking energy: -21.829
Base-Backbone interact. energy: -0.102
local terms energy: -28.318447
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -6.896
flat angles C4'-P-C4' energy: -7.480
flat angles P-C4'-P energy: -2.108
tors. eta vs tors. theta energy: -3.972
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: 8, replica: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -95.325211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.325211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.325211 (E_RNA)
where:
Base-Base interactions energy: -61.332
where: short stacking energy: -28.983
Base-Backbone interact. energy: -0.000
local terms energy: -33.993249
where:
bonds (distance) C4'-P energy: -7.374
bonds (distance) P-C4' energy: -7.199
flat angles C4'-P-C4' energy: -6.932
flat angles P-C4'-P energy: -6.962
tors. eta vs tors. theta energy: -5.526
Dist. restrs. and SS energy: 0.000 (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: 14
Temperature: 1.300000
Total energy: -94.688463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.688463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.828135 (E_RNA)
where:
Base-Base interactions energy: -62.642
where: short stacking energy: -26.618
Base-Backbone interact. energy: -0.000
local terms energy: -32.185722
where:
bonds (distance) C4'-P energy: -8.056
bonds (distance) P-C4' energy: -6.404
flat angles C4'-P-C4' energy: -7.370
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: -4.796
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: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -91.761060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.761060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.892100 (E_RNA)
where:
Base-Base interactions energy: -62.789
where: short stacking energy: -27.656
Base-Backbone interact. energy: -0.003
local terms energy: -29.100011
where:
bonds (distance) C4'-P energy: -4.136
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -7.179
flat angles P-C4'-P energy: -2.390
tors. eta vs tors. theta energy: -7.208
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -107.388361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.413181 (E_RNA)
where:
Base-Base interactions energy: -69.099
where: short stacking energy: -28.599
Base-Backbone interact. energy: -1.128
local terms energy: -37.186740
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -7.340
flat angles P-C4'-P energy: -6.161
tors. eta vs tors. theta energy: -8.347
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: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -106.388780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.416044 (E_RNA)
where:
Base-Base interactions energy: -68.232
where: short stacking energy: -29.380
Base-Backbone interact. energy: -2.006
local terms energy: -36.177753
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.439
flat angles C4'-P-C4' energy: -8.059
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: -6.647
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -105.242548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.257900 (E_RNA)
where:
Base-Base interactions energy: -66.237
where: short stacking energy: -26.319
Base-Backbone interact. energy: -2.054
local terms energy: -36.966424
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -4.753
tors. eta vs tors. theta energy: -6.833
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: 15
Temperature: 1.050000
Total energy: -104.926871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.926871 (E_RNA)
where:
Base-Base interactions energy: -67.838
where: short stacking energy: -27.550
Base-Backbone interact. energy: -0.000
local terms energy: -37.088694
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -7.034
flat angles C4'-P-C4' energy: -9.088
flat angles P-C4'-P energy: -5.993
tors. eta vs tors. theta energy: -6.425
Dist. restrs. and SS energy: 0.000 (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: 15
Temperature: 1.100000
Total energy: -104.763225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.763225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.803670 (E_RNA)
where:
Base-Base interactions energy: -67.878
where: short stacking energy: -27.010
Base-Backbone interact. energy: -2.023
local terms energy: -34.903402
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -7.608
flat angles P-C4'-P energy: -5.490
tors. eta vs tors. theta energy: -6.775
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: 6, replica: 10
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -98.660293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.673039 (E_RNA)
where:
Base-Base interactions energy: -68.287
where: short stacking energy: -27.309
Base-Backbone interact. energy: -0.004
local terms energy: -30.382695
where:
bonds (distance) C4'-P energy: -3.920
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.547
flat angles P-C4'-P energy: -5.168
tors. eta vs tors. theta energy: -5.851
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: 1
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -95.559771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.559771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.671231 (E_RNA)
where:
Base-Base interactions energy: -65.429
where: short stacking energy: -26.921
Base-Backbone interact. energy: -0.053
local terms energy: -30.189404
where:
bonds (distance) C4'-P energy: -6.184
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.548
flat angles P-C4'-P energy: -3.047
tors. eta vs tors. theta energy: -6.089
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -94.417407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.448748 (E_RNA)
where:
Base-Base interactions energy: -60.829
where: short stacking energy: -25.561
Base-Backbone interact. energy: -0.442
local terms energy: -33.177969
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -7.705
flat angles C4'-P-C4' energy: -6.139
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -7.543
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: 8
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -101.384347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.384347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.474791 (E_RNA)
where:
Base-Base interactions energy: -69.477
where: short stacking energy: -28.753
Base-Backbone interact. energy: -1.090
local terms energy: -30.908410
where:
bonds (distance) C4'-P energy: -4.425
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -7.661
flat angles P-C4'-P energy: -5.012
tors. eta vs tors. theta energy: -5.671
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: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -91.094360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.094360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.178299 (E_RNA)
where:
Base-Base interactions energy: -57.017
where: short stacking energy: -20.796
Base-Backbone interact. energy: -0.419
local terms energy: -33.742096
where:
bonds (distance) C4'-P energy: -5.538
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.172
flat angles P-C4'-P energy: -5.549
tors. eta vs tors. theta energy: -7.827
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -103.920715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.920715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.961261 (E_RNA)
where:
Base-Base interactions energy: -69.327
where: short stacking energy: -26.711
Base-Backbone interact. energy: -0.050
local terms energy: -34.584427
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.287
flat angles P-C4'-P energy: -3.550
tors. eta vs tors. theta energy: -8.129
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -106.713378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.973979 (E_RNA)
where:
Base-Base interactions energy: -69.082
where: short stacking energy: -28.358
Base-Backbone interact. energy: -1.283
local terms energy: -36.609341
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -6.277
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -8.717
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -103.438755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.483536 (E_RNA)
where:
Base-Base interactions energy: -67.358
where: short stacking energy: -26.091
Base-Backbone interact. energy: -0.032
local terms energy: -36.093343
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -7.242
flat angles C4'-P-C4' energy: -8.283
flat angles P-C4'-P energy: -5.976
tors. eta vs tors. theta energy: -6.943
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: 2
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -103.228421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.228421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.285705 (E_RNA)
where:
Base-Base interactions energy: -68.693
where: short stacking energy: -27.463
Base-Backbone interact. energy: -0.002
local terms energy: -34.591082
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -7.753
flat angles C4'-P-C4' energy: -7.326
flat angles P-C4'-P energy: -4.608
tors. eta vs tors. theta energy: -7.589
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -99.475128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.475128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.578367 (E_RNA)
where:
Base-Base interactions energy: -66.801
where: short stacking energy: -25.826
Base-Backbone interact. energy: -0.562
local terms energy: -32.214743
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -6.287
flat angles C4'-P-C4' energy: -6.084
flat angles P-C4'-P energy: -4.022
tors. eta vs tors. theta energy: -7.133
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -96.302449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.302449 (E_RNA)
where:
Base-Base interactions energy: -62.452
where: short stacking energy: -22.805
Base-Backbone interact. energy: -0.000
local terms energy: -33.850075
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -6.107
flat angles P-C4'-P energy: -4.780
tors. eta vs tors. theta energy: -8.231
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -95.372928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.372928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.468870 (E_RNA)
where:
Base-Base interactions energy: -64.724
where: short stacking energy: -24.128
Base-Backbone interact. energy: -0.624
local terms energy: -30.120845
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -4.144
flat angles P-C4'-P energy: -5.983
tors. eta vs tors. theta energy: -4.744
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: 1
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -93.669956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.669956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.756005 (E_RNA)
where:
Base-Base interactions energy: -61.556
where: short stacking energy: -19.363
Base-Backbone interact. energy: -0.116
local terms energy: -32.084289
where:
bonds (distance) C4'-P energy: -6.697
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.533
flat angles P-C4'-P energy: -6.332
tors. eta vs tors. theta energy: -5.144
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: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -94.417460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.556109 (E_RNA)
where:
Base-Base interactions energy: -63.015
where: short stacking energy: -23.543
Base-Backbone interact. energy: -0.002
local terms energy: -31.539504
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -3.488
flat angles P-C4'-P energy: -6.660
tors. eta vs tors. theta energy: -6.558
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -83.622172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.622172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.630087 (E_RNA)
where:
Base-Base interactions energy: -56.279
where: short stacking energy: -23.419
Base-Backbone interact. energy: -0.019
local terms energy: -27.332078
where:
bonds (distance) C4'-P energy: -4.318
bonds (distance) P-C4' energy: -7.559
flat angles C4'-P-C4' energy: -8.154
flat angles P-C4'-P energy: -3.868
tors. eta vs tors. theta energy: -3.433
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: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -106.159933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.172327 (E_RNA)
where:
Base-Base interactions energy: -64.094
where: short stacking energy: -22.113
Base-Backbone interact. energy: -1.686
local terms energy: -40.392225
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -6.630
flat angles P-C4'-P energy: -7.892
tors. eta vs tors. theta energy: -7.524
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -108.251827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.251827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.251827 (E_RNA)
where:
Base-Base interactions energy: -73.685
where: short stacking energy: -29.218
Base-Backbone interact. energy: -0.572
local terms energy: -33.994733
where:
bonds (distance) C4'-P energy: -6.850
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -7.699
flat angles P-C4'-P energy: -5.071
tors. eta vs tors. theta energy: -7.249
Dist. restrs. and SS energy: 0.000 (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: 17
Temperature: 1.000000
Total energy: -104.695343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.695343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.716256 (E_RNA)
where:
Base-Base interactions energy: -71.169
where: short stacking energy: -30.991
Base-Backbone interact. energy: 0.327
local terms energy: -33.874136
where:
bonds (distance) C4'-P energy: -6.441
bonds (distance) P-C4' energy: -6.284
flat angles C4'-P-C4' energy: -7.004
flat angles P-C4'-P energy: -5.233
tors. eta vs tors. theta energy: -8.913
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: 10
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -106.628375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.628375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.628375 (E_RNA)
where:
Base-Base interactions energy: -71.999
where: short stacking energy: -30.490
Base-Backbone interact. energy: -0.938
local terms energy: -33.691532
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.259
flat angles C4'-P-C4' energy: -6.785
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -7.509
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -97.375189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.261314 (E_RNA)
where:
Base-Base interactions energy: -60.807
where: short stacking energy: -24.169
Base-Backbone interact. energy: -1.836
local terms energy: -35.618541
where:
bonds (distance) C4'-P energy: -7.506
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -4.850
flat angles P-C4'-P energy: -5.271
tors. eta vs tors. theta energy: -9.137
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -89.587332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.587332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.656588 (E_RNA)
where:
Base-Base interactions energy: -59.481
where: short stacking energy: -20.305
Base-Backbone interact. energy: -1.432
local terms energy: -28.743631
where:
bonds (distance) C4'-P energy: -5.721
bonds (distance) P-C4' energy: -6.026
flat angles C4'-P-C4' energy: -6.771
flat angles P-C4'-P energy: -5.653
tors. eta vs tors. theta energy: -4.573
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -97.192802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.192802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.278206 (E_RNA)
where:
Base-Base interactions energy: -60.831
where: short stacking energy: -26.003
Base-Backbone interact. energy: -0.345
local terms energy: -36.102315
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.550
flat angles P-C4'-P energy: -6.337
tors. eta vs tors. theta energy: -6.302
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -96.330975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.330975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.431737 (E_RNA)
where:
Base-Base interactions energy: -60.088
where: short stacking energy: -22.217
Base-Backbone interact. energy: -0.621
local terms energy: -35.722398
where:
bonds (distance) C4'-P energy: -6.715
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -8.017
flat angles P-C4'-P energy: -5.741
tors. eta vs tors. theta energy: -7.684
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: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -91.977238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.977238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.040068 (E_RNA)
where:
Base-Base interactions energy: -62.999
where: short stacking energy: -22.687
Base-Backbone interact. energy: -0.855
local terms energy: -28.185463
where:
bonds (distance) C4'-P energy: -6.313
bonds (distance) P-C4' energy: -5.799
flat angles C4'-P-C4' energy: -6.310
flat angles P-C4'-P energy: -4.679
tors. eta vs tors. theta energy: -5.084
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: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -96.141163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.141163 (E_RNA)
where:
Base-Base interactions energy: -61.095
where: short stacking energy: -23.805
Base-Backbone interact. energy: -0.260
local terms energy: -34.786755
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.625
flat angles P-C4'-P energy: -4.793
tors. eta vs tors. theta energy: -7.392
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -109.083979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.085824 (E_RNA)
where:
Base-Base interactions energy: -71.000
where: short stacking energy: -28.958
Base-Backbone interact. energy: -0.003
local terms energy: -38.083216
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -7.518
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -7.736
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -110.165060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.165060 (E_RNA)
where:
Base-Base interactions energy: -71.285
where: short stacking energy: -29.228
Base-Backbone interact. energy: -1.181
local terms energy: -37.699256
where:
bonds (distance) C4'-P energy: -6.889
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -7.717
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -8.978
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -108.010005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.010005 (E_RNA)
where:
Base-Base interactions energy: -69.463
where: short stacking energy: -30.259
Base-Backbone interact. energy: -1.144
local terms energy: -37.403486
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -7.076
flat angles C4'-P-C4' energy: -9.337
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -6.774
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: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -104.344665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.344665 (E_RNA)
where:
Base-Base interactions energy: -68.058
where: short stacking energy: -24.876
Base-Backbone interact. energy: -0.061
local terms energy: -36.225610
where:
bonds (distance) C4'-P energy: -5.892
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -7.120
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: -8.867
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: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -99.483209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.483209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.525765 (E_RNA)
where:
Base-Base interactions energy: -65.542
where: short stacking energy: -23.844
Base-Backbone interact. energy: -1.000
local terms energy: -32.983574
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -4.285
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: -7.469
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -100.895737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.895737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.979827 (E_RNA)
where:
Base-Base interactions energy: -67.035
where: short stacking energy: -28.305
Base-Backbone interact. energy: -0.921
local terms energy: -33.024406
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -6.918
flat angles P-C4'-P energy: -2.115
tors. eta vs tors. theta energy: -7.674
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -99.592903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.592903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.649684 (E_RNA)
where:
Base-Base interactions energy: -69.828
where: short stacking energy: -28.497
Base-Backbone interact. energy: -0.258
local terms energy: -29.563070
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -3.846
flat angles C4'-P-C4' energy: -7.816
flat angles P-C4'-P energy: -5.100
tors. eta vs tors. theta energy: -4.389
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -101.106063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.106063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.106063 (E_RNA)
where:
Base-Base interactions energy: -67.148
where: short stacking energy: -22.924
Base-Backbone interact. energy: -0.001
local terms energy: -33.956865
where:
bonds (distance) C4'-P energy: -6.847
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.555
flat angles P-C4'-P energy: -4.141
tors. eta vs tors. theta energy: -6.010
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: 9, replica: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -90.474971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.474971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.512782 (E_RNA)
where:
Base-Base interactions energy: -59.407
where: short stacking energy: -21.855
Base-Backbone interact. energy: -0.469
local terms energy: -30.636373
where:
bonds (distance) C4'-P energy: -8.084
bonds (distance) P-C4' energy: -8.345
flat angles C4'-P-C4' energy: -5.930
flat angles P-C4'-P energy: -4.678
tors. eta vs tors. theta energy: -3.599
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: 18
Temperature: 1.350000
Total energy: -96.730460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.730460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.765847 (E_RNA)
where:
Base-Base interactions energy: -65.594
where: short stacking energy: -24.232
Base-Backbone interact. energy: -0.052
local terms energy: -31.119537
where:
bonds (distance) C4'-P energy: -5.837
bonds (distance) P-C4' energy: -7.764
flat angles C4'-P-C4' energy: -7.054
flat angles P-C4'-P energy: -4.863
tors. eta vs tors. theta energy: -5.602
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -109.275957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.275957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.275957 (E_RNA)
where:
Base-Base interactions energy: -69.411
where: short stacking energy: -27.997
Base-Backbone interact. energy: -0.750
local terms energy: -39.114173
where:
bonds (distance) C4'-P energy: -7.490
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.227
flat angles P-C4'-P energy: -6.416
tors. eta vs tors. theta energy: -8.658
Dist. restrs. and SS energy: 0.000 (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: 19
Temperature: 0.950000
Total energy: -108.751831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.768965 (E_RNA)
where:
Base-Base interactions energy: -69.128
where: short stacking energy: -26.006
Base-Backbone interact. energy: -0.469
local terms energy: -39.172461
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.527
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -5.412
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: 4
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -105.318880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.320075 (E_RNA)
where:
Base-Base interactions energy: -68.706
where: short stacking energy: -26.340
Base-Backbone interact. energy: -1.417
local terms energy: -35.196564
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.631
flat angles C4'-P-C4' energy: -5.734
flat angles P-C4'-P energy: -5.511
tors. eta vs tors. theta energy: -7.809
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: 19
Temperature: 1.050000
Total energy: -103.299090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.299090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.528546 (E_RNA)
where:
Base-Base interactions energy: -69.135
where: short stacking energy: -29.129
Base-Backbone interact. energy: -1.119
local terms energy: -33.274146
where:
bonds (distance) C4'-P energy: -3.772
bonds (distance) P-C4' energy: -6.520
flat angles C4'-P-C4' energy: -7.373
flat angles P-C4'-P energy: -6.810
tors. eta vs tors. theta energy: -8.799
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -101.343511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.343511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.343511 (E_RNA)
where:
Base-Base interactions energy: -65.933
where: short stacking energy: -29.839
Base-Backbone interact. energy: -0.046
local terms energy: -35.364068
where:
bonds (distance) C4'-P energy: -4.607
bonds (distance) P-C4' energy: -8.619
flat angles C4'-P-C4' energy: -6.168
flat angles P-C4'-P energy: -7.418
tors. eta vs tors. theta energy: -8.553
Dist. restrs. and SS energy: -0.000 (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: 19
Temperature: 1.150000
Total energy: -102.926671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.926671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.945668 (E_RNA)
where:
Base-Base interactions energy: -71.059
where: short stacking energy: -29.898
Base-Backbone interact. energy: -0.311
local terms energy: -31.575243
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.787
flat angles P-C4'-P energy: -3.266
tors. eta vs tors. theta energy: -5.430
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -96.078603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.078603 (E_RNA)
where:
Base-Base interactions energy: -68.659
where: short stacking energy: -27.517
Base-Backbone interact. energy: -0.133
local terms energy: -27.285709
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -6.209
flat angles C4'-P-C4' energy: -6.034
flat angles P-C4'-P energy: -2.723
tors. eta vs tors. theta energy: -4.857
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -84.461375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.461375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.475855 (E_RNA)
where:
Base-Base interactions energy: -57.420
where: short stacking energy: -19.963
Base-Backbone interact. energy: -0.062
local terms energy: -26.993560
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -4.801
flat angles P-C4'-P energy: -4.391
tors. eta vs tors. theta energy: -2.438
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: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -93.856448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.856448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.751841 (E_RNA)
where:
Base-Base interactions energy: -61.275
where: short stacking energy: -29.180
Base-Backbone interact. energy: -0.324
local terms energy: -33.153499
where:
bonds (distance) C4'-P energy: -7.577
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.709
flat angles P-C4'-P energy: -3.654
tors. eta vs tors. theta energy: -6.754
Dist. restrs. and SS energy: 0.895 (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: 19
Temperature: 1.350000
Total energy: -93.409030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.409030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.477549 (E_RNA)
where:
Base-Base interactions energy: -59.743
where: short stacking energy: -23.468
Base-Backbone interact. energy: 0.068
local terms energy: -33.802495
where:
bonds (distance) C4'-P energy: -5.145
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -7.651
flat angles P-C4'-P energy: -6.150
tors. eta vs tors. theta energy: -7.051
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: 20
Temperature: 0.900000
Total energy: -107.615474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.615474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.702980 (E_RNA)
where:
Base-Base interactions energy: -75.078
where: short stacking energy: -30.326
Base-Backbone interact. energy: -1.265
local terms energy: -31.359914
where:
bonds (distance) C4'-P energy: -5.663
bonds (distance) P-C4' energy: -4.628
flat angles C4'-P-C4' energy: -7.615
flat angles P-C4'-P energy: -6.006
tors. eta vs tors. theta energy: -7.449
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: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -107.875130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.875130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.875130 (E_RNA)
where:
Base-Base interactions energy: -70.250
where: short stacking energy: -27.132
Base-Backbone interact. energy: -0.100
local terms energy: -37.524869
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -8.413
flat angles P-C4'-P energy: -6.688
tors. eta vs tors. theta energy: -6.249
Dist. restrs. and SS energy: 0.000 (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: 20
Temperature: 1.000000
Total energy: -104.166842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.296342 (E_RNA)
where:
Base-Base interactions energy: -66.917
where: short stacking energy: -29.854
Base-Backbone interact. energy: -0.053
local terms energy: -37.326172
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -8.469
flat angles P-C4'-P energy: -3.780
tors. eta vs tors. theta energy: -7.801
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -107.201098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.227812 (E_RNA)
where:
Base-Base interactions energy: -67.316
where: short stacking energy: -27.339
Base-Backbone interact. energy: -0.719
local terms energy: -39.193103
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -8.856
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -7.921
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -100.759316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.759316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.784847 (E_RNA)
where:
Base-Base interactions energy: -68.463
where: short stacking energy: -30.511
Base-Backbone interact. energy: -1.976
local terms energy: -30.345910
where:
bonds (distance) C4'-P energy: -6.325
bonds (distance) P-C4' energy: -7.389
flat angles C4'-P-C4' energy: -4.874
flat angles P-C4'-P energy: -3.418
tors. eta vs tors. theta energy: -8.339
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: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -101.106395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.106395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.141015 (E_RNA)
where:
Base-Base interactions energy: -67.456
where: short stacking energy: -31.160
Base-Backbone interact. energy: -1.114
local terms energy: -32.570828
where:
bonds (distance) C4'-P energy: -6.665
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -4.173
flat angles P-C4'-P energy: -5.742
tors. eta vs tors. theta energy: -8.232
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -99.185450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.185450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.185450 (E_RNA)
where:
Base-Base interactions energy: -63.716
where: short stacking energy: -25.706
Base-Backbone interact. energy: -0.325
local terms energy: -35.144756
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -6.932
flat angles C4'-P-C4' energy: -8.645
flat angles P-C4'-P energy: -4.556
tors. eta vs tors. theta energy: -6.562
Dist. restrs. and SS energy: 0.000 (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: 20
Temperature: 1.250000
Total energy: -95.549703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.549703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.876421 (E_RNA)
where:
Base-Base interactions energy: -60.793
where: short stacking energy: -25.314
Base-Backbone interact. energy: -0.221
local terms energy: -34.863064
where:
bonds (distance) C4'-P energy: -6.806
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -8.019
flat angles P-C4'-P energy: -5.900
tors. eta vs tors. theta energy: -6.096
Dist. restrs. and SS energy: 0.327 (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: 20
Temperature: 1.300000
Total energy: -97.657603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.900332 (E_RNA)
where:
Base-Base interactions energy: -61.790
where: short stacking energy: -26.113
Base-Backbone interact. energy: -0.003
local terms energy: -36.107412
where:
bonds (distance) C4'-P energy: -7.567
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -7.617
flat angles P-C4'-P energy: -5.824
tors. eta vs tors. theta energy: -6.249
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -90.121359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.121359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.214295 (E_RNA)
where:
Base-Base interactions energy: -62.935
where: short stacking energy: -21.167
Base-Backbone interact. energy: -0.251
local terms energy: -27.028710
where:
bonds (distance) C4'-P energy: -3.628
bonds (distance) P-C4' energy: -6.429
flat angles C4'-P-C4' energy: -7.594
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -3.949
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -107.786337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.786337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.844896 (E_RNA)
where:
Base-Base interactions energy: -73.865
where: short stacking energy: -31.119
Base-Backbone interact. energy: -0.012
local terms energy: -33.967668
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -5.502
flat angles C4'-P-C4' energy: -7.634
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -9.332
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -104.867497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.867497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.887551 (E_RNA)
where:
Base-Base interactions energy: -67.411
where: short stacking energy: -26.644
Base-Backbone interact. energy: -0.538
local terms energy: -36.938705
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -9.132
flat angles P-C4'-P energy: -4.853
tors. eta vs tors. theta energy: -7.507
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: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -102.247066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.247066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.299231 (E_RNA)
where:
Base-Base interactions energy: -67.432
where: short stacking energy: -29.616
Base-Backbone interact. energy: -0.193
local terms energy: -34.674383
where:
bonds (distance) C4'-P energy: -6.693
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -3.890
flat angles P-C4'-P energy: -5.428
tors. eta vs tors. theta energy: -10.026
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: 1
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -104.553332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.553332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.691091 (E_RNA)
where:
Base-Base interactions energy: -68.081
where: short stacking energy: -29.195
Base-Backbone interact. energy: -0.747
local terms energy: -35.862836
where:
bonds (distance) C4'-P energy: -5.956
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -7.689
flat angles P-C4'-P energy: -5.322
tors. eta vs tors. theta energy: -8.090
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -104.714480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.714480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.960772 (E_RNA)
where:
Base-Base interactions energy: -67.955
where: short stacking energy: -28.281
Base-Backbone interact. energy: -1.025
local terms energy: -35.981214
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -7.359
flat angles P-C4'-P energy: -5.151
tors. eta vs tors. theta energy: -6.738
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -96.215904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.215904 (E_RNA)
where:
Base-Base interactions energy: -65.430
where: short stacking energy: -26.262
Base-Backbone interact. energy: -0.507
local terms energy: -30.279165
where:
bonds (distance) C4'-P energy: -6.719
bonds (distance) P-C4' energy: -5.544
flat angles C4'-P-C4' energy: -7.132
flat angles P-C4'-P energy: -4.028
tors. eta vs tors. theta energy: -6.856
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -96.892313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.892313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.909602 (E_RNA)
where:
Base-Base interactions energy: -64.604
where: short stacking energy: -21.069
Base-Backbone interact. energy: -0.078
local terms energy: -32.227820
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.351
flat angles C4'-P-C4' energy: -8.406
flat angles P-C4'-P energy: -3.201
tors. eta vs tors. theta energy: -3.945
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: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -93.979533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.979533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.979533 (E_RNA)
where:
Base-Base interactions energy: -65.634
where: short stacking energy: -25.796
Base-Backbone interact. energy: -0.027
local terms energy: -28.318225
where:
bonds (distance) C4'-P energy: -6.143
bonds (distance) P-C4' energy: -2.986
flat angles C4'-P-C4' energy: -7.602
flat angles P-C4'-P energy: -4.578
tors. eta vs tors. theta energy: -7.009
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -91.188629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.217614 (E_RNA)
where:
Base-Base interactions energy: -61.368
where: short stacking energy: -25.192
Base-Backbone interact. energy: -0.109
local terms energy: -29.740501
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -2.636
flat angles C4'-P-C4' energy: -7.402
flat angles P-C4'-P energy: -5.515
tors. eta vs tors. theta energy: -6.120
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: 21
Temperature: 1.350000
Total energy: -87.106594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.106594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.172626 (E_RNA)
where:
Base-Base interactions energy: -63.429
where: short stacking energy: -27.577
Base-Backbone interact. energy: -0.674
local terms energy: -23.069394
where:
bonds (distance) C4'-P energy: -2.405
bonds (distance) P-C4' energy: -7.456
flat angles C4'-P-C4' energy: -7.052
flat angles P-C4'-P energy: -3.765
tors. eta vs tors. theta energy: -2.392
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -106.524882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.524882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.541877 (E_RNA)
where:
Base-Base interactions energy: -71.119
where: short stacking energy: -29.737
Base-Backbone interact. energy: -0.152
local terms energy: -35.271629
where:
bonds (distance) C4'-P energy: -7.622
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -7.311
flat angles P-C4'-P energy: -3.840
tors. eta vs tors. theta energy: -7.615
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: 22
Temperature: 0.950000
Total energy: -110.287448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.287448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.287448 (E_RNA)
where:
Base-Base interactions energy: -72.282
where: short stacking energy: -30.334
Base-Backbone interact. energy: -0.493
local terms energy: -37.512986
where:
bonds (distance) C4'-P energy: -7.730
bonds (distance) P-C4' energy: -7.009
flat angles C4'-P-C4' energy: -6.840
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -9.341
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -105.632534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.632534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.632534 (E_RNA)
where:
Base-Base interactions energy: -70.883
where: short stacking energy: -27.012
Base-Backbone interact. energy: -0.002
local terms energy: -34.747418
where:
bonds (distance) C4'-P energy: -7.144
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -9.024
flat angles P-C4'-P energy: -3.768
tors. eta vs tors. theta energy: -5.913
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -100.866459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.866459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.866459 (E_RNA)
where:
Base-Base interactions energy: -67.413
where: short stacking energy: -21.911
Base-Backbone interact. energy: -0.488
local terms energy: -32.965964
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -5.261
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -6.390
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: 5, replica: 8
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -100.851933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.851933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.855725 (E_RNA)
where:
Base-Base interactions energy: -67.159
where: short stacking energy: -26.735
Base-Backbone interact. energy: -0.237
local terms energy: -33.459326
where:
bonds (distance) C4'-P energy: -7.989
bonds (distance) P-C4' energy: -6.151
flat angles C4'-P-C4' energy: -7.277
flat angles P-C4'-P energy: -3.850
tors. eta vs tors. theta energy: -8.192
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: 4
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -101.719767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.719767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.837636 (E_RNA)
where:
Base-Base interactions energy: -72.420
where: short stacking energy: -30.424
Base-Backbone interact. energy: -0.003
local terms energy: -29.414472
where:
bonds (distance) C4'-P energy: -5.083
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -7.465
flat angles P-C4'-P energy: -2.175
tors. eta vs tors. theta energy: -8.299
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -99.287897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.287897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.300918 (E_RNA)
where:
Base-Base interactions energy: -64.418
where: short stacking energy: -22.905
Base-Backbone interact. energy: -0.685
local terms energy: -34.198131
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.376
flat angles P-C4'-P energy: -3.178
tors. eta vs tors. theta energy: -7.272
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: 9
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -92.962750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.962750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.148512 (E_RNA)
where:
Base-Base interactions energy: -61.905
where: short stacking energy: -24.282
Base-Backbone interact. energy: -1.801
local terms energy: -29.442527
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -5.537
flat angles C4'-P-C4' energy: -4.254
flat angles P-C4'-P energy: -5.593
tors. eta vs tors. theta energy: -7.554
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -91.354106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.354106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.384363 (E_RNA)
where:
Base-Base interactions energy: -62.386
where: short stacking energy: -22.585
Base-Backbone interact. energy: -0.040
local terms energy: -28.957970
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -5.262
flat angles P-C4'-P energy: -4.300
tors. eta vs tors. theta energy: -3.619
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: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -93.819225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.819225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.048576 (E_RNA)
where:
Base-Base interactions energy: -59.497
where: short stacking energy: -23.209
Base-Backbone interact. energy: -0.512
local terms energy: -34.039099
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.131
flat angles P-C4'-P energy: -0.901
tors. eta vs tors. theta energy: -7.581
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -109.737810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.737810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.737810 (E_RNA)
where:
Base-Base interactions energy: -75.256
where: short stacking energy: -31.536
Base-Backbone interact. energy: -1.645
local terms energy: -32.836736
where:
bonds (distance) C4'-P energy: -5.021
bonds (distance) P-C4' energy: -6.554
flat angles C4'-P-C4' energy: -8.334
flat angles P-C4'-P energy: -5.600
tors. eta vs tors. theta energy: -7.327
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -105.722678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.722678 (E_RNA)
where:
Base-Base interactions energy: -69.589
where: short stacking energy: -28.926
Base-Backbone interact. energy: -0.057
local terms energy: -36.076489
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -8.438
flat angles P-C4'-P energy: -3.409
tors. eta vs tors. theta energy: -7.633
Dist. restrs. and SS energy: -0.000 (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: 23
Temperature: 1.000000
Total energy: -106.774175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.774175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.774175 (E_RNA)
where:
Base-Base interactions energy: -70.525
where: short stacking energy: -29.956
Base-Backbone interact. energy: -1.483
local terms energy: -34.766347
where:
bonds (distance) C4'-P energy: -4.661
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -7.883
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: -8.372
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: 23
Temperature: 1.050000
Total energy: -102.687864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.687864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.687864 (E_RNA)
where:
Base-Base interactions energy: -66.330
where: short stacking energy: -24.050
Base-Backbone interact. energy: -0.101
local terms energy: -36.257000
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -6.594
flat angles P-C4'-P energy: -5.824
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: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -107.535188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.535188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.620302 (E_RNA)
where:
Base-Base interactions energy: -69.706
where: short stacking energy: -30.287
Base-Backbone interact. energy: -0.704
local terms energy: -37.210351
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.271
flat angles P-C4'-P energy: -4.820
tors. eta vs tors. theta energy: -8.908
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -99.614141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.614141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.972517 (E_RNA)
where:
Base-Base interactions energy: -63.501
where: short stacking energy: -26.233
Base-Backbone interact. energy: -1.945
local terms energy: -34.526504
where:
bonds (distance) C4'-P energy: -5.970
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.381
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -94.362616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.362616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.375884 (E_RNA)
where:
Base-Base interactions energy: -60.445
where: short stacking energy: -22.565
Base-Backbone interact. energy: -0.000
local terms energy: -33.930808
where:
bonds (distance) C4'-P energy: -6.699
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.357
flat angles P-C4'-P energy: -6.207
tors. eta vs tors. theta energy: -5.035
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: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -90.971638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.971638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.010213 (E_RNA)
where:
Base-Base interactions energy: -61.610
where: short stacking energy: -24.111
Base-Backbone interact. energy: -0.089
local terms energy: -29.310468
where:
bonds (distance) C4'-P energy: -5.171
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -5.601
flat angles P-C4'-P energy: -6.117
tors. eta vs tors. theta energy: -4.701
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: 9, replica: 9
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -97.188578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.328343 (E_RNA)
where:
Base-Base interactions energy: -61.931
where: short stacking energy: -21.210
Base-Backbone interact. energy: -0.437
local terms energy: -34.959833
where:
bonds (distance) C4'-P energy: -6.785
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -6.747
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -7.633
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: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -95.772633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.776787 (E_RNA)
where:
Base-Base interactions energy: -67.977
where: short stacking energy: -27.787
Base-Backbone interact. energy: -0.075
local terms energy: -27.724383
where:
bonds (distance) C4'-P energy: -2.757
bonds (distance) P-C4' energy: -6.141
flat angles C4'-P-C4' energy: -6.316
flat angles P-C4'-P energy: -4.569
tors. eta vs tors. theta energy: -7.942
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: 10
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -105.643937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.643937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.658140 (E_RNA)
where:
Base-Base interactions energy: -67.733
where: short stacking energy: -28.682
Base-Backbone interact. energy: -0.913
local terms energy: -37.012639
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -9.571
flat angles C4'-P-C4' energy: -8.523
flat angles P-C4'-P energy: -5.747
tors. eta vs tors. theta energy: -4.545
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -104.579883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.579883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.579883 (E_RNA)
where:
Base-Base interactions energy: -69.208
where: short stacking energy: -28.188
Base-Backbone interact. energy: -0.002
local terms energy: -35.369833
where:
bonds (distance) C4'-P energy: -5.723
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -8.480
flat angles P-C4'-P energy: -5.155
tors. eta vs tors. theta energy: -7.108
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: 3, replica: 8
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -105.569421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.581158 (E_RNA)
where:
Base-Base interactions energy: -69.883
where: short stacking energy: -30.716
Base-Backbone interact. energy: -0.833
local terms energy: -34.865498
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -7.238
flat angles C4'-P-C4' energy: -6.976
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -6.562
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -103.341996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.341996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.341996 (E_RNA)
where:
Base-Base interactions energy: -69.197
where: short stacking energy: -30.545
Base-Backbone interact. energy: -1.508
local terms energy: -32.636923
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -7.790
flat angles C4'-P-C4' energy: -7.148
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -4.877
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: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -104.084289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.084289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.132370 (E_RNA)
where:
Base-Base interactions energy: -68.315
where: short stacking energy: -30.273
Base-Backbone interact. energy: -0.608
local terms energy: -35.210017
where:
bonds (distance) C4'-P energy: -7.182
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -7.626
flat angles P-C4'-P energy: -6.325
tors. eta vs tors. theta energy: -7.430
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: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -100.377271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.377271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.516024 (E_RNA)
where:
Base-Base interactions energy: -65.590
where: short stacking energy: -30.521
Base-Backbone interact. energy: -0.376
local terms energy: -34.550326
where:
bonds (distance) C4'-P energy: -5.788
bonds (distance) P-C4' energy: -8.181
flat angles C4'-P-C4' energy: -7.665
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: -7.997
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -97.021963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.021963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.034278 (E_RNA)
where:
Base-Base interactions energy: -66.121
where: short stacking energy: -26.839
Base-Backbone interact. energy: -1.747
local terms energy: -29.166493
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -3.663
flat angles C4'-P-C4' energy: -4.876
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -8.485
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: 4
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -91.402519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.402519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.437939 (E_RNA)
where:
Base-Base interactions energy: -62.187
where: short stacking energy: -21.111
Base-Backbone interact. energy: -0.057
local terms energy: -29.193225
where:
bonds (distance) C4'-P energy: -7.844
bonds (distance) P-C4' energy: -5.571
flat angles C4'-P-C4' energy: -4.669
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -4.640
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: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -92.296796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.333268 (E_RNA)
where:
Base-Base interactions energy: -66.197
where: short stacking energy: -27.919
Base-Backbone interact. energy: -0.609
local terms energy: -25.526511
where:
bonds (distance) C4'-P energy: -4.905
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -4.113
flat angles P-C4'-P energy: -2.477
tors. eta vs tors. theta energy: -5.180
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: 10, replica: 9
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -91.938815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.938815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.044282 (E_RNA)
where:
Base-Base interactions energy: -62.549
where: short stacking energy: -23.742
Base-Backbone interact. energy: -1.169
local terms energy: -28.326170
where:
bonds (distance) C4'-P energy: -2.984
bonds (distance) P-C4' energy: -6.799
flat angles C4'-P-C4' energy: -5.657
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: -6.627
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: 10
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -104.647146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.647146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.688616 (E_RNA)
where:
Base-Base interactions energy: -69.665
where: short stacking energy: -31.575
Base-Backbone interact. energy: -0.041
local terms energy: -34.982548
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -5.497
flat angles P-C4'-P energy: -5.709
tors. eta vs tors. theta energy: -8.925
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -110.019554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.019554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.023695 (E_RNA)
where:
Base-Base interactions energy: -69.951
where: short stacking energy: -28.781
Base-Backbone interact. energy: -0.053
local terms energy: -40.020018
where:
bonds (distance) C4'-P energy: -7.816
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.611
flat angles P-C4'-P energy: -6.538
tors. eta vs tors. theta energy: -9.421
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: 25
Temperature: 1.000000
Total energy: -106.590258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.590258 (E_RNA)
where:
Base-Base interactions energy: -71.722
where: short stacking energy: -26.012
Base-Backbone interact. energy: -0.310
local terms energy: -34.558352
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -9.239
flat angles P-C4'-P energy: -3.075
tors. eta vs tors. theta energy: -6.356
Dist. restrs. and SS energy: 0.000 (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: 25
Temperature: 1.050000
Total energy: -106.882953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.882953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.882953 (E_RNA)
where:
Base-Base interactions energy: -69.215
where: short stacking energy: -28.557
Base-Backbone interact. energy: -1.390
local terms energy: -36.277783
where:
bonds (distance) C4'-P energy: -6.086
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.800
flat angles P-C4'-P energy: -5.865
tors. eta vs tors. theta energy: -7.432
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -102.580994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.580994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.607051 (E_RNA)
where:
Base-Base interactions energy: -68.375
where: short stacking energy: -26.242
Base-Backbone interact. energy: -0.301
local terms energy: -33.931170
where:
bonds (distance) C4'-P energy: -6.581
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.922
flat angles P-C4'-P energy: -5.173
tors. eta vs tors. theta energy: -5.360
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: 25
Temperature: 1.150000
Total energy: -98.269482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.269482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.276531 (E_RNA)
where:
Base-Base interactions energy: -62.105
where: short stacking energy: -25.844
Base-Backbone interact. energy: -0.010
local terms energy: -36.161360
where:
bonds (distance) C4'-P energy: -5.845
bonds (distance) P-C4' energy: -7.400
flat angles C4'-P-C4' energy: -7.826
flat angles P-C4'-P energy: -6.219
tors. eta vs tors. theta energy: -8.871
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: 7
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -95.228516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.228516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.228516 (E_RNA)
where:
Base-Base interactions energy: -65.460
where: short stacking energy: -23.298
Base-Backbone interact. energy: -0.507
local terms energy: -29.261482
where:
bonds (distance) C4'-P energy: -6.337
bonds (distance) P-C4' energy: -5.997
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -3.698
tors. eta vs tors. theta energy: -5.842
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -90.532234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.532234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.632346 (E_RNA)
where:
Base-Base interactions energy: -63.645
where: short stacking energy: -25.098
Base-Backbone interact. energy: -0.097
local terms energy: -26.890069
where:
bonds (distance) C4'-P energy: -5.252
bonds (distance) P-C4' energy: -2.986
flat angles C4'-P-C4' energy: -6.763
flat angles P-C4'-P energy: -2.843
tors. eta vs tors. theta energy: -9.046
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: 4
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -91.423094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.423094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.423094 (E_RNA)
where:
Base-Base interactions energy: -60.017
where: short stacking energy: -27.778
Base-Backbone interact. energy: -1.729
local terms energy: -29.677563
where:
bonds (distance) C4'-P energy: -5.713
bonds (distance) P-C4' energy: -8.259
flat angles C4'-P-C4' energy: -8.404
flat angles P-C4'-P energy: -3.379
tors. eta vs tors. theta energy: -3.922
Dist. restrs. and SS energy: -0.000 (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: 25
Temperature: 1.350000
Total energy: -92.042643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.042643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.045956 (E_RNA)
where:
Base-Base interactions energy: -55.048
where: short stacking energy: -18.981
Base-Backbone interact. energy: -0.098
local terms energy: -36.900195
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.202
flat angles P-C4'-P energy: -5.455
tors. eta vs tors. theta energy: -5.779
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -109.750857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.750857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.750857 (E_RNA)
where:
Base-Base interactions energy: -71.268
where: short stacking energy: -31.217
Base-Backbone interact. energy: -0.009
local terms energy: -38.473527
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -9.218
flat angles P-C4'-P energy: -5.089
tors. eta vs tors. theta energy: -8.935
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: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -108.669547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.669547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.669547 (E_RNA)
where:
Base-Base interactions energy: -71.694
where: short stacking energy: -28.594
Base-Backbone interact. energy: -0.034
local terms energy: -36.941122
where:
bonds (distance) C4'-P energy: -6.326
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -9.022
flat angles P-C4'-P energy: -5.933
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: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -105.959577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.959577 (E_RNA)
where:
Base-Base interactions energy: -67.954
where: short stacking energy: -29.353
Base-Backbone interact. energy: -0.026
local terms energy: -37.979643
where:
bonds (distance) C4'-P energy: -6.416
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -7.745
flat angles P-C4'-P energy: -5.558
tors. eta vs tors. theta energy: -8.685
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -100.871405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.871405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.871405 (E_RNA)
where:
Base-Base interactions energy: -66.186
where: short stacking energy: -25.277
Base-Backbone interact. energy: -0.299
local terms energy: -34.386538
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -6.787
flat angles P-C4'-P energy: -4.636
tors. eta vs tors. theta energy: -7.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -105.811551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.811551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.811551 (E_RNA)
where:
Base-Base interactions energy: -69.557
where: short stacking energy: -27.881
Base-Backbone interact. energy: 0.081
local terms energy: -36.336007
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -6.710
flat angles C4'-P-C4' energy: -8.422
flat angles P-C4'-P energy: -4.301
tors. eta vs tors. theta energy: -9.192
Dist. restrs. and SS energy: 0.000 (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: 26
Temperature: 1.150000
Total energy: -98.263242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.263242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.423425 (E_RNA)
where:
Base-Base interactions energy: -60.496
where: short stacking energy: -23.788
Base-Backbone interact. energy: -0.591
local terms energy: -37.336993
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -7.584
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -100.406072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.406072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.429514 (E_RNA)
where:
Base-Base interactions energy: -64.660
where: short stacking energy: -23.538
Base-Backbone interact. energy: -0.921
local terms energy: -34.849134
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.514
flat angles C4'-P-C4' energy: -7.301
flat angles P-C4'-P energy: -6.760
tors. eta vs tors. theta energy: -4.243
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: 2
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -98.842236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.842236 (E_RNA)
where:
Base-Base interactions energy: -66.593
where: short stacking energy: -27.460
Base-Backbone interact. energy: -0.747
local terms energy: -31.502254
where:
bonds (distance) C4'-P energy: -5.840
bonds (distance) P-C4' energy: -7.370
flat angles C4'-P-C4' energy: -6.500
flat angles P-C4'-P energy: -2.891
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: 9, replica: 9
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -94.433744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.433744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.708007 (E_RNA)
where:
Base-Base interactions energy: -66.758
where: short stacking energy: -26.996
Base-Backbone interact. energy: -1.087
local terms energy: -26.862307
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -5.220
flat angles C4'-P-C4' energy: -6.473
flat angles P-C4'-P energy: -2.614
tors. eta vs tors. theta energy: -4.151
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -98.009125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.009125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.025781 (E_RNA)
where:
Base-Base interactions energy: -64.942
where: short stacking energy: -27.148
Base-Backbone interact. energy: -0.375
local terms energy: -32.708249
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -6.484
flat angles P-C4'-P energy: -3.516
tors. eta vs tors. theta energy: -6.846
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: 1, replica: 10
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -108.472035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.472035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.524829 (E_RNA)
where:
Base-Base interactions energy: -74.396
where: short stacking energy: -31.530
Base-Backbone interact. energy: -0.960
local terms energy: -33.168638
where:
bonds (distance) C4'-P energy: -9.045
bonds (distance) P-C4' energy: -5.864
flat angles C4'-P-C4' energy: -8.114
flat angles P-C4'-P energy: -3.687
tors. eta vs tors. theta energy: -6.459
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: 27
Temperature: 0.950000
Total energy: -107.087950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.087950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.115271 (E_RNA)
where:
Base-Base interactions energy: -68.187
where: short stacking energy: -28.964
Base-Backbone interact. energy: -0.754
local terms energy: -38.174557
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -7.458
flat angles P-C4'-P energy: -5.967
tors. eta vs tors. theta energy: -7.804
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: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -105.858012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.861074 (E_RNA)
where:
Base-Base interactions energy: -71.480
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.011
local terms energy: -34.370839
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -6.619
flat angles C4'-P-C4' energy: -7.545
flat angles P-C4'-P energy: -3.615
tors. eta vs tors. theta energy: -9.290
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: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -100.137582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.166870 (E_RNA)
where:
Base-Base interactions energy: -69.952
where: short stacking energy: -27.778
Base-Backbone interact. energy: -0.017
local terms energy: -30.197890
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -9.025
flat angles C4'-P-C4' energy: -4.579
flat angles P-C4'-P energy: -1.680
tors. eta vs tors. theta energy: -6.101
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -100.720430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.720430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.745617 (E_RNA)
where:
Base-Base interactions energy: -61.923
where: short stacking energy: -23.910
Base-Backbone interact. energy: -1.496
local terms energy: -37.326328
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -9.257
flat angles P-C4'-P energy: -3.664
tors. eta vs tors. theta energy: -7.707
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: 7
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -100.008599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.008599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.133240 (E_RNA)
where:
Base-Base interactions energy: -64.208
where: short stacking energy: -26.835
Base-Backbone interact. energy: -1.058
local terms energy: -34.867733
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.218
flat angles P-C4'-P energy: -5.509
tors. eta vs tors. theta energy: -6.808
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -101.206096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.238318 (E_RNA)
where:
Base-Base interactions energy: -66.181
where: short stacking energy: -27.864
Base-Backbone interact. energy: -0.004
local terms energy: -35.053713
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -7.331
flat angles P-C4'-P energy: -4.636
tors. eta vs tors. theta energy: -7.388
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -93.166324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.166324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.226129 (E_RNA)
where:
Base-Base interactions energy: -58.304
where: short stacking energy: -21.615
Base-Backbone interact. energy: -0.020
local terms energy: -34.901431
where:
bonds (distance) C4'-P energy: -5.182
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.219
flat angles P-C4'-P energy: -5.972
tors. eta vs tors. theta energy: -6.866
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: 9, replica: 2
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -90.848327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.848327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.855081 (E_RNA)
where:
Base-Base interactions energy: -63.686
where: short stacking energy: -23.332
Base-Backbone interact. energy: -0.665
local terms energy: -26.504185
where:
bonds (distance) C4'-P energy: -5.439
bonds (distance) P-C4' energy: -5.288
flat angles C4'-P-C4' energy: -5.328
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -5.373
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: 10, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -83.681830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.957850 (E_RNA)
where:
Base-Base interactions energy: -49.899
where: short stacking energy: -19.046
Base-Backbone interact. energy: -0.113
local terms energy: -33.945748
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -5.524
flat angles P-C4'-P energy: -4.590
tors. eta vs tors. theta energy: -8.898
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -109.059804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.059804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.076958 (E_RNA)
where:
Base-Base interactions energy: -70.076
where: short stacking energy: -29.457
Base-Backbone interact. energy: -0.156
local terms energy: -38.845111
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -8.087
flat angles P-C4'-P energy: -4.085
tors. eta vs tors. theta energy: -8.774
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: 5
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -109.503593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.503593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.527019 (E_RNA)
where:
Base-Base interactions energy: -72.413
where: short stacking energy: -27.008
Base-Backbone interact. energy: -1.072
local terms energy: -36.041994
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.130
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -7.392
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: 3
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -106.798483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.798483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.798483 (E_RNA)
where:
Base-Base interactions energy: -70.636
where: short stacking energy: -25.816
Base-Backbone interact. energy: -0.001
local terms energy: -36.161200
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -7.923
flat angles P-C4'-P energy: -5.422
tors. eta vs tors. theta energy: -8.497
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: 4, replica: 6
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -104.793308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.954061 (E_RNA)
where:
Base-Base interactions energy: -67.430
where: short stacking energy: -27.874
Base-Backbone interact. energy: -0.018
local terms energy: -37.505357
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.447
flat angles P-C4'-P energy: -4.194
tors. eta vs tors. theta energy: -8.755
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -102.103079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.103079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.126754 (E_RNA)
where:
Base-Base interactions energy: -66.956
where: short stacking energy: -26.605
Base-Backbone interact. energy: -0.043
local terms energy: -35.128433
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -8.733
flat angles P-C4'-P energy: -5.147
tors. eta vs tors. theta energy: -4.639
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -100.328246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.328246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.390859 (E_RNA)
where:
Base-Base interactions energy: -68.669
where: short stacking energy: -26.352
Base-Backbone interact. energy: -0.000
local terms energy: -31.721419
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -8.523
flat angles C4'-P-C4' energy: -7.404
flat angles P-C4'-P energy: -3.353
tors. eta vs tors. theta energy: -5.246
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: 7, replica: 9
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -97.833793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.833793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.833793 (E_RNA)
where:
Base-Base interactions energy: -66.028
where: short stacking energy: -26.204
Base-Backbone interact. energy: -0.041
local terms energy: -31.764476
where:
bonds (distance) C4'-P energy: -8.217
bonds (distance) P-C4' energy: -6.563
flat angles C4'-P-C4' energy: -5.762
flat angles P-C4'-P energy: -4.242
tors. eta vs tors. theta energy: -6.980
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -95.057864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.057864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.481523 (E_RNA)
where:
Base-Base interactions energy: -60.860
where: short stacking energy: -26.547
Base-Backbone interact. energy: -0.766
local terms energy: -33.855437
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -7.364
flat angles C4'-P-C4' energy: -7.522
flat angles P-C4'-P energy: -3.505
tors. eta vs tors. theta energy: -6.560
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -96.097234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.097234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.220328 (E_RNA)
where:
Base-Base interactions energy: -64.879
where: short stacking energy: -26.105
Base-Backbone interact. energy: -0.001
local terms energy: -31.340467
where:
bonds (distance) C4'-P energy: -4.508
bonds (distance) P-C4' energy: -5.242
flat angles C4'-P-C4' energy: -6.974
flat angles P-C4'-P energy: -5.541
tors. eta vs tors. theta energy: -9.075
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: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -88.416489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.618782 (E_RNA)
where:
Base-Base interactions energy: -51.587
where: short stacking energy: -14.825
Base-Backbone interact. energy: -2.958
local terms energy: -34.073298
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -6.590
flat angles P-C4'-P energy: -5.762
tors. eta vs tors. theta energy: -6.251
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -110.960285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.960285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.992330 (E_RNA)
where:
Base-Base interactions energy: -73.376
where: short stacking energy: -32.882
Base-Backbone interact. energy: -0.000
local terms energy: -37.616773
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.424
flat angles P-C4'-P energy: -4.073
tors. eta vs tors. theta energy: -8.628
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -110.998786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.998786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.998786 (E_RNA)
where:
Base-Base interactions energy: -72.119
where: short stacking energy: -30.182
Base-Backbone interact. energy: -0.575
local terms energy: -38.303878
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -6.451
flat angles P-C4'-P energy: -7.421
tors. eta vs tors. theta energy: -6.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -101.479378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.479378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.479378 (E_RNA)
where:
Base-Base interactions energy: -71.371
where: short stacking energy: -31.359
Base-Backbone interact. energy: -0.201
local terms energy: -29.907024
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -6.382
flat angles C4'-P-C4' energy: -8.148
flat angles P-C4'-P energy: -0.577
tors. eta vs tors. theta energy: -7.382
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -107.388260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.388260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.399752 (E_RNA)
where:
Base-Base interactions energy: -71.394
where: short stacking energy: -30.037
Base-Backbone interact. energy: -0.912
local terms energy: -35.093993
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -7.583
flat angles C4'-P-C4' energy: -9.149
flat angles P-C4'-P energy: -4.235
tors. eta vs tors. theta energy: -7.029
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -107.434139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.434139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.478150 (E_RNA)
where:
Base-Base interactions energy: -71.801
where: short stacking energy: -28.831
Base-Backbone interact. energy: -0.950
local terms energy: -34.726773
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -6.819
flat angles P-C4'-P energy: -5.372
tors. eta vs tors. theta energy: -6.821
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -100.146254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.205096 (E_RNA)
where:
Base-Base interactions energy: -67.618
where: short stacking energy: -27.567
Base-Backbone interact. energy: -0.741
local terms energy: -31.846460
where:
bonds (distance) C4'-P energy: -5.775
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -5.014
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -7.112
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -97.535262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.535262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.548089 (E_RNA)
where:
Base-Base interactions energy: -68.824
where: short stacking energy: -29.397
Base-Backbone interact. energy: -0.742
local terms energy: -27.982729
where:
bonds (distance) C4'-P energy: -7.505
bonds (distance) P-C4' energy: -4.265
flat angles C4'-P-C4' energy: -7.472
flat angles P-C4'-P energy: -2.497
tors. eta vs tors. theta energy: -6.243
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: 4
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -95.253432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.253432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.367058 (E_RNA)
where:
Base-Base interactions energy: -65.540
where: short stacking energy: -25.764
Base-Backbone interact. energy: -0.000
local terms energy: -29.826423
where:
bonds (distance) C4'-P energy: -6.392
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -3.067
flat angles P-C4'-P energy: -5.547
tors. eta vs tors. theta energy: -6.610
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: 9, replica: 1
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -90.008945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.008945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.039943 (E_RNA)
where:
Base-Base interactions energy: -57.995
where: short stacking energy: -25.454
Base-Backbone interact. energy: -1.066
local terms energy: -30.978703
where:
bonds (distance) C4'-P energy: -6.400
bonds (distance) P-C4' energy: -5.214
flat angles C4'-P-C4' energy: -6.424
flat angles P-C4'-P energy: -4.182
tors. eta vs tors. theta energy: -8.758
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: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -89.915884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.915884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.917128 (E_RNA)
where:
Base-Base interactions energy: -56.565
where: short stacking energy: -28.569
Base-Backbone interact. energy: -0.001
local terms energy: -33.351251
where:
bonds (distance) C4'-P energy: -5.684
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -5.651
flat angles P-C4'-P energy: -5.428
tors. eta vs tors. theta energy: -7.948
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: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -108.273110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.342524 (E_RNA)
where:
Base-Base interactions energy: -69.103
where: short stacking energy: -28.121
Base-Backbone interact. energy: -1.538
local terms energy: -37.701856
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -7.784
flat angles P-C4'-P energy: -6.938
tors. eta vs tors. theta energy: -6.858
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -106.104226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.104226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.113471 (E_RNA)
where:
Base-Base interactions energy: -69.781
where: short stacking energy: -29.597
Base-Backbone interact. energy: -0.355
local terms energy: -35.977767
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -8.176
flat angles P-C4'-P energy: -4.623
tors. eta vs tors. theta energy: -7.683
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -108.206889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.206889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.217480 (E_RNA)
where:
Base-Base interactions energy: -70.487
where: short stacking energy: -30.162
Base-Backbone interact. energy: -1.036
local terms energy: -36.694493
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -6.036
flat angles C4'-P-C4' energy: -7.315
flat angles P-C4'-P energy: -6.023
tors. eta vs tors. theta energy: -8.825
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -104.754222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.754222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.754222 (E_RNA)
where:
Base-Base interactions energy: -71.003
where: short stacking energy: -29.757
Base-Backbone interact. energy: -1.527
local terms energy: -32.224835
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.334
flat angles P-C4'-P energy: -5.140
tors. eta vs tors. theta energy: -4.768
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -100.830609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.830609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.830609 (E_RNA)
where:
Base-Base interactions energy: -67.086
where: short stacking energy: -28.370
Base-Backbone interact. energy: -1.332
local terms energy: -32.412117
where:
bonds (distance) C4'-P energy: -6.024
bonds (distance) P-C4' energy: -5.343
flat angles C4'-P-C4' energy: -7.435
flat angles P-C4'-P energy: -6.160
tors. eta vs tors. theta energy: -7.450
Dist. restrs. and SS energy: 0.000 (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: 30
Temperature: 1.150000
Total energy: -101.220844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.270002 (E_RNA)
where:
Base-Base interactions energy: -69.492
where: short stacking energy: -27.288
Base-Backbone interact. energy: 0.374
local terms energy: -32.152179
where:
bonds (distance) C4'-P energy: -6.068
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -6.148
flat angles P-C4'-P energy: -5.706
tors. eta vs tors. theta energy: -5.721
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -92.878979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.878979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.979317 (E_RNA)
where:
Base-Base interactions energy: -65.832
where: short stacking energy: -24.147
Base-Backbone interact. energy: -0.597
local terms energy: -26.550059
where:
bonds (distance) C4'-P energy: -5.635
bonds (distance) P-C4' energy: -7.545
flat angles C4'-P-C4' energy: -2.994
flat angles P-C4'-P energy: -5.073
tors. eta vs tors. theta energy: -5.304
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -94.942738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.942738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.942738 (E_RNA)
where:
Base-Base interactions energy: -65.552
where: short stacking energy: -25.202
Base-Backbone interact. energy: -0.478
local terms energy: -28.912849
where:
bonds (distance) C4'-P energy: -5.013
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -4.390
flat angles P-C4'-P energy: -4.874
tors. eta vs tors. theta energy: -5.076
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -95.420518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.420518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.454572 (E_RNA)
where:
Base-Base interactions energy: -61.059
where: short stacking energy: -24.126
Base-Backbone interact. energy: -0.391
local terms energy: -34.004103
where:
bonds (distance) C4'-P energy: -5.642
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.105
flat angles P-C4'-P energy: -4.464
tors. eta vs tors. theta energy: -6.898
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: 10, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -92.832832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.832832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.832832 (E_RNA)
where:
Base-Base interactions energy: -62.807
where: short stacking energy: -21.716
Base-Backbone interact. energy: -0.083
local terms energy: -29.942580
where:
bonds (distance) C4'-P energy: -5.908
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -8.201
flat angles P-C4'-P energy: -3.586
tors. eta vs tors. theta energy: -4.464
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -107.374343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.374343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.426645 (E_RNA)
where:
Base-Base interactions energy: -70.986
where: short stacking energy: -31.105
Base-Backbone interact. energy: -0.088
local terms energy: -36.353152
where:
bonds (distance) C4'-P energy: -6.943
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -8.482
flat angles P-C4'-P energy: -3.108
tors. eta vs tors. theta energy: -8.990
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -109.825225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.825225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.825225 (E_RNA)
where:
Base-Base interactions energy: -72.981
where: short stacking energy: -31.496
Base-Backbone interact. energy: -1.441
local terms energy: -35.403009
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -6.804
flat angles C4'-P-C4' energy: -7.149
flat angles P-C4'-P energy: -5.758
tors. eta vs tors. theta energy: -7.375
Dist. restrs. and SS energy: 0.000 (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: 31
Temperature: 1.000000
Total energy: -108.620163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.620163 (E_RNA)
where:
Base-Base interactions energy: -70.797
where: short stacking energy: -32.217
Base-Backbone interact. energy: -0.008
local terms energy: -37.815079
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.279
flat angles P-C4'-P energy: -4.159
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: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -103.689391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.689391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.726619 (E_RNA)
where:
Base-Base interactions energy: -67.167
where: short stacking energy: -27.842
Base-Backbone interact. energy: -0.263
local terms energy: -36.296595
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.083
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -7.158
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: 9
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -103.802519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.993820 (E_RNA)
where:
Base-Base interactions energy: -64.357
where: short stacking energy: -28.652
Base-Backbone interact. energy: -0.021
local terms energy: -39.615446
where:
bonds (distance) C4'-P energy: -5.464
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -8.136
flat angles P-C4'-P energy: -7.039
tors. eta vs tors. theta energy: -9.917
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -102.372178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.372178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.372178 (E_RNA)
where:
Base-Base interactions energy: -67.858
where: short stacking energy: -26.925
Base-Backbone interact. energy: -1.298
local terms energy: -33.216957
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -7.297
flat angles P-C4'-P energy: -4.653
tors. eta vs tors. theta energy: -6.533
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -96.704087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.704087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.704087 (E_RNA)
where:
Base-Base interactions energy: -64.317
where: short stacking energy: -27.167
Base-Backbone interact. energy: -0.026
local terms energy: -32.361534
where:
bonds (distance) C4'-P energy: -7.228
bonds (distance) P-C4' energy: -7.199
flat angles C4'-P-C4' energy: -5.236
flat angles P-C4'-P energy: -4.706
tors. eta vs tors. theta energy: -7.992
Dist. restrs. and SS energy: -0.000 (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: 31
Temperature: 1.250000
Total energy: -98.784028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.784028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.886376 (E_RNA)
where:
Base-Base interactions energy: -68.702
where: short stacking energy: -28.063
Base-Backbone interact. energy: -1.558
local terms energy: -28.626134
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -5.184
flat angles C4'-P-C4' energy: -4.778
flat angles P-C4'-P energy: -5.153
tors. eta vs tors. theta energy: -6.317
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: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -92.211976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.211976 (E_RNA)
where:
Base-Base interactions energy: -65.544
where: short stacking energy: -27.970
Base-Backbone interact. energy: -0.417
local terms energy: -26.250901
where:
bonds (distance) C4'-P energy: -2.032
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -4.849
flat angles P-C4'-P energy: -4.329
tors. eta vs tors. theta energy: -5.460
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: 10, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -90.132533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.132533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.189094 (E_RNA)
where:
Base-Base interactions energy: -61.145
where: short stacking energy: -22.811
Base-Backbone interact. energy: -0.128
local terms energy: -28.915702
where:
bonds (distance) C4'-P energy: -4.533
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.710
flat angles P-C4'-P energy: -6.158
tors. eta vs tors. theta energy: -4.372
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -105.497881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.497881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.507054 (E_RNA)
where:
Base-Base interactions energy: -71.311
where: short stacking energy: -28.009
Base-Backbone interact. energy: -0.818
local terms energy: -33.377290
where:
bonds (distance) C4'-P energy: -4.417
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -8.079
flat angles P-C4'-P energy: -5.257
tors. eta vs tors. theta energy: -7.180
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -105.461198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.461198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.461198 (E_RNA)
where:
Base-Base interactions energy: -68.039
where: short stacking energy: -29.405
Base-Backbone interact. energy: -0.775
local terms energy: -36.646876
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.183
flat angles C4'-P-C4' energy: -6.862
flat angles P-C4'-P energy: -6.505
tors. eta vs tors. theta energy: -7.577
Dist. restrs. and SS energy: 0.000 (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: 32
Temperature: 1.000000
Total energy: -107.750975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.750975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.750975 (E_RNA)
where:
Base-Base interactions energy: -71.851
where: short stacking energy: -28.908
Base-Backbone interact. energy: -1.324
local terms energy: -34.575844
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -6.011
flat angles C4'-P-C4' energy: -4.835
flat angles P-C4'-P energy: -5.218
tors. eta vs tors. theta energy: -9.707
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -104.047550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.047550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.078367 (E_RNA)
where:
Base-Base interactions energy: -69.595
where: short stacking energy: -28.026
Base-Backbone interact. energy: -1.858
local terms energy: -32.626010
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -7.023
flat angles C4'-P-C4' energy: -7.055
flat angles P-C4'-P energy: -5.614
tors. eta vs tors. theta energy: -5.010
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -99.454554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.454554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.460876 (E_RNA)
where:
Base-Base interactions energy: -64.840
where: short stacking energy: -25.462
Base-Backbone interact. energy: -0.482
local terms energy: -34.139662
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.812
flat angles P-C4'-P energy: -3.077
tors. eta vs tors. theta energy: -7.417
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -100.072071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.072071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.085011 (E_RNA)
where:
Base-Base interactions energy: -69.805
where: short stacking energy: -27.750
Base-Backbone interact. energy: -0.089
local terms energy: -30.191326
where:
bonds (distance) C4'-P energy: -5.713
bonds (distance) P-C4' energy: -6.072
flat angles C4'-P-C4' energy: -6.880
flat angles P-C4'-P energy: -3.070
tors. eta vs tors. theta energy: -8.456
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -97.139091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.139091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.139091 (E_RNA)
where:
Base-Base interactions energy: -66.317
where: short stacking energy: -25.833
Base-Backbone interact. energy: -0.375
local terms energy: -30.446493
where:
bonds (distance) C4'-P energy: -6.550
bonds (distance) P-C4' energy: -4.538
flat angles C4'-P-C4' energy: -8.941
flat angles P-C4'-P energy: -2.824
tors. eta vs tors. theta energy: -7.594
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -94.164583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.164583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.296789 (E_RNA)
where:
Base-Base interactions energy: -60.755
where: short stacking energy: -25.845
Base-Backbone interact. energy: 1.164
local terms energy: -34.706601
where:
bonds (distance) C4'-P energy: -5.199
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -8.402
flat angles P-C4'-P energy: -5.471
tors. eta vs tors. theta energy: -6.500
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: 9, replica: 1
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -91.707662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.035801 (E_RNA)
where:
Base-Base interactions energy: -62.780
where: short stacking energy: -25.700
Base-Backbone interact. energy: -0.689
local terms energy: -28.567131
where:
bonds (distance) C4'-P energy: -5.088
bonds (distance) P-C4' energy: -5.349
flat angles C4'-P-C4' energy: -8.427
flat angles P-C4'-P energy: -3.466
tors. eta vs tors. theta energy: -6.237
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -85.250110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.250110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.311535 (E_RNA)
where:
Base-Base interactions energy: -61.173
where: short stacking energy: -22.730
Base-Backbone interact. energy: -0.130
local terms energy: -24.008239
where:
bonds (distance) C4'-P energy: -1.373
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.682
flat angles P-C4'-P energy: -1.538
tors. eta vs tors. theta energy: -5.137
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: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -109.140821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.140821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.140821 (E_RNA)
where:
Base-Base interactions energy: -70.501
where: short stacking energy: -29.130
Base-Backbone interact. energy: -0.092
local terms energy: -38.547792
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.207
flat angles C4'-P-C4' energy: -8.210
flat angles P-C4'-P energy: -6.669
tors. eta vs tors. theta energy: -9.200
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -108.838916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.848969 (E_RNA)
where:
Base-Base interactions energy: -71.622
where: short stacking energy: -28.613
Base-Backbone interact. energy: -0.585
local terms energy: -36.641789
where:
bonds (distance) C4'-P energy: -5.411
bonds (distance) P-C4' energy: -7.557
flat angles C4'-P-C4' energy: -7.143
flat angles P-C4'-P energy: -6.884
tors. eta vs tors. theta energy: -9.647
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -105.286682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.286682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.296946 (E_RNA)
where:
Base-Base interactions energy: -70.607
where: short stacking energy: -31.046
Base-Backbone interact. energy: -0.646
local terms energy: -34.043957
where:
bonds (distance) C4'-P energy: -5.891
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.988
flat angles P-C4'-P energy: -3.216
tors. eta vs tors. theta energy: -9.190
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: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -104.515941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.515941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.585763 (E_RNA)
where:
Base-Base interactions energy: -67.825
where: short stacking energy: -30.574
Base-Backbone interact. energy: -1.245
local terms energy: -35.515771
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.110
flat angles P-C4'-P energy: -4.645
tors. eta vs tors. theta energy: -7.039
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -90.055621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.055621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.278506 (E_RNA)
where:
Base-Base interactions energy: -62.075
where: short stacking energy: -26.107
Base-Backbone interact. energy: -0.007
local terms energy: -28.196870
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -5.558
flat angles P-C4'-P energy: -4.172
tors. eta vs tors. theta energy: -3.448
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -105.831952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.831952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.841749 (E_RNA)
where:
Base-Base interactions energy: -72.301
where: short stacking energy: -29.544
Base-Backbone interact. energy: -0.667
local terms energy: -32.873571
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -6.855
flat angles C4'-P-C4' energy: -5.228
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -7.610
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -98.142816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.142816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.241254 (E_RNA)
where:
Base-Base interactions energy: -64.814
where: short stacking energy: -25.585
Base-Backbone interact. energy: -1.259
local terms energy: -32.168408
where:
bonds (distance) C4'-P energy: -4.453
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -7.155
flat angles P-C4'-P energy: -4.270
tors. eta vs tors. theta energy: -8.791
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -79.445654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.445654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.594545 (E_RNA)
where:
Base-Base interactions energy: -56.618
where: short stacking energy: -23.201
Base-Backbone interact. energy: -0.320
local terms energy: -22.656523
where:
bonds (distance) C4'-P energy: -3.610
bonds (distance) P-C4' energy: -6.035
flat angles C4'-P-C4' energy: -7.292
flat angles P-C4'-P energy: -1.465
tors. eta vs tors. theta energy: -4.254
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: 9, replica: 4
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -85.096713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.096713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.249016 (E_RNA)
where:
Base-Base interactions energy: -53.681
where: short stacking energy: -22.359
Base-Backbone interact. energy: -0.241
local terms energy: -31.327782
where:
bonds (distance) C4'-P energy: -6.184
bonds (distance) P-C4' energy: -9.289
flat angles C4'-P-C4' energy: -6.503
flat angles P-C4'-P energy: -4.533
tors. eta vs tors. theta energy: -4.819
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -86.049562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.049562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.135323 (E_RNA)
where:
Base-Base interactions energy: -58.022
where: short stacking energy: -26.116
Base-Backbone interact. energy: -1.488
local terms energy: -26.626113
where:
bonds (distance) C4'-P energy: -4.164
bonds (distance) P-C4' energy: -5.923
flat angles C4'-P-C4' energy: -5.101
flat angles P-C4'-P energy: -5.405
tors. eta vs tors. theta energy: -6.033
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: 5
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -109.224940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.224940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.314298 (E_RNA)
where:
Base-Base interactions energy: -68.512
where: short stacking energy: -28.407
Base-Backbone interact. energy: -1.006
local terms energy: -39.795944
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -8.100
flat angles P-C4'-P energy: -6.093
tors. eta vs tors. theta energy: -8.687
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -105.235387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.235387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.235387 (E_RNA)
where:
Base-Base interactions energy: -68.088
where: short stacking energy: -30.220
Base-Backbone interact. energy: -0.040
local terms energy: -37.107295
where:
bonds (distance) C4'-P energy: -7.214
bonds (distance) P-C4' energy: -6.189
flat angles C4'-P-C4' energy: -7.639
flat angles P-C4'-P energy: -6.078
tors. eta vs tors. theta energy: -9.986
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -105.817584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.817584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.954860 (E_RNA)
where:
Base-Base interactions energy: -70.116
where: short stacking energy: -30.224
Base-Backbone interact. energy: -0.346
local terms energy: -35.492995
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -7.872
flat angles P-C4'-P energy: -5.227
tors. eta vs tors. theta energy: -6.649
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -102.980314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.980314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.989515 (E_RNA)
where:
Base-Base interactions energy: -68.825
where: short stacking energy: -30.022
Base-Backbone interact. energy: -0.519
local terms energy: -33.645734
where:
bonds (distance) C4'-P energy: -6.033
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.840
flat angles P-C4'-P energy: -5.163
tors. eta vs tors. theta energy: -7.289
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: 34
Temperature: 1.100000
Total energy: -105.510089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.510089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.510089 (E_RNA)
where:
Base-Base interactions energy: -70.832
where: short stacking energy: -30.189
Base-Backbone interact. energy: -0.672
local terms energy: -34.005899
where:
bonds (distance) C4'-P energy: -5.758
bonds (distance) P-C4' energy: -7.190
flat angles C4'-P-C4' energy: -6.987
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -8.030
Dist. restrs. and SS energy: 0.000 (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: 34
Temperature: 1.150000
Total energy: -102.434211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.434211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.447803 (E_RNA)
where:
Base-Base interactions energy: -67.724
where: short stacking energy: -28.888
Base-Backbone interact. energy: -0.248
local terms energy: -34.476010
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -4.529
flat angles C4'-P-C4' energy: -7.672
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -7.987
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: 34
Temperature: 1.200000
Total energy: -98.164326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.164326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.166887 (E_RNA)
where:
Base-Base interactions energy: -66.383
where: short stacking energy: -27.883
Base-Backbone interact. energy: -0.000
local terms energy: -31.783946
where:
bonds (distance) C4'-P energy: -7.013
bonds (distance) P-C4' energy: -6.320
flat angles C4'-P-C4' energy: -7.301
flat angles P-C4'-P energy: -4.269
tors. eta vs tors. theta energy: -6.881
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -58.773540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.773540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -66.053540 (E_RNA)
where:
Base-Base interactions energy: -31.810
where: short stacking energy: -13.995
Base-Backbone interact. energy: -0.337
local terms energy: -33.905969
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -7.002
flat angles P-C4'-P energy: -6.572
tors. eta vs tors. theta energy: -3.502
Dist. restrs. and SS energy: 7.280 (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: 34
Temperature: 1.300000
Total energy: -93.987971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.987971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.987971 (E_RNA)
where:
Base-Base interactions energy: -61.457
where: short stacking energy: -24.082
Base-Backbone interact. energy: -0.004
local terms energy: -32.526930
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -8.877
flat angles P-C4'-P energy: -1.766
tors. eta vs tors. theta energy: -5.769
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -95.816125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.816125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.816125 (E_RNA)
where:
Base-Base interactions energy: -64.260
where: short stacking energy: -26.922
Base-Backbone interact. energy: -0.489
local terms energy: -31.066732
where:
bonds (distance) C4'-P energy: -8.714
bonds (distance) P-C4' energy: -4.825
flat angles C4'-P-C4' energy: -7.438
flat angles P-C4'-P energy: -3.796
tors. eta vs tors. theta energy: -6.294
Dist. restrs. and SS energy: -0.000 (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: 35
Temperature: 0.900000
Total energy: -107.740887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.740887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.740887 (E_RNA)
where:
Base-Base interactions energy: -73.689
where: short stacking energy: -31.173
Base-Backbone interact. energy: -0.048
local terms energy: -34.003288
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -8.267
flat angles P-C4'-P energy: -4.742
tors. eta vs tors. theta energy: -8.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -105.773821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.773821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.773821 (E_RNA)
where:
Base-Base interactions energy: -69.162
where: short stacking energy: -29.116
Base-Backbone interact. energy: 0.224
local terms energy: -36.836498
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -8.650
flat angles C4'-P-C4' energy: -7.542
flat angles P-C4'-P energy: -6.232
tors. eta vs tors. theta energy: -7.155
Dist. restrs. and SS energy: 0.000 (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: 35
Temperature: 1.000000
Total energy: -104.683044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.861901 (E_RNA)
where:
Base-Base interactions energy: -69.174
where: short stacking energy: -29.068
Base-Backbone interact. energy: -0.119
local terms energy: -35.568072
where:
bonds (distance) C4'-P energy: -6.972
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -7.631
flat angles P-C4'-P energy: -4.953
tors. eta vs tors. theta energy: -8.486
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -105.218610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.218610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.295187 (E_RNA)
where:
Base-Base interactions energy: -67.309
where: short stacking energy: -26.508
Base-Backbone interact. energy: -0.297
local terms energy: -37.689842
where:
bonds (distance) C4'-P energy: -7.431
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.638
flat angles P-C4'-P energy: -5.946
tors. eta vs tors. theta energy: -8.017
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: 9
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -105.733444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.733444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.733444 (E_RNA)
where:
Base-Base interactions energy: -69.384
where: short stacking energy: -28.155
Base-Backbone interact. energy: -0.000
local terms energy: -36.348991
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.567
flat angles P-C4'-P energy: -5.021
tors. eta vs tors. theta energy: -7.545
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -94.462962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.462962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.462962 (E_RNA)
where:
Base-Base interactions energy: -62.601
where: short stacking energy: -22.099
Base-Backbone interact. energy: -1.268
local terms energy: -30.593752
where:
bonds (distance) C4'-P energy: -5.920
bonds (distance) P-C4' energy: -7.917
flat angles C4'-P-C4' energy: -8.750
flat angles P-C4'-P energy: -5.462
tors. eta vs tors. theta energy: -2.545
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -98.560246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.645007 (E_RNA)
where:
Base-Base interactions energy: -69.551
where: short stacking energy: -27.659
Base-Backbone interact. energy: -1.909
local terms energy: -27.185694
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -5.572
flat angles C4'-P-C4' energy: -4.568
flat angles P-C4'-P energy: -5.500
tors. eta vs tors. theta energy: -5.795
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -89.827727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.827727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.840514 (E_RNA)
where:
Base-Base interactions energy: -57.016
where: short stacking energy: -18.368
Base-Backbone interact. energy: -0.408
local terms energy: -32.416866
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -7.769
flat angles P-C4'-P energy: -3.912
tors. eta vs tors. theta energy: -2.725
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: 1
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -67.924824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.924824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -67.952917 (E_RNA)
where:
Base-Base interactions energy: -42.709
where: short stacking energy: -13.855
Base-Backbone interact. energy: -0.083
local terms energy: -25.160841
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -3.144
flat angles P-C4'-P energy: -3.523
tors. eta vs tors. theta energy: -3.574
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: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -90.482147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.482147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.494183 (E_RNA)
where:
Base-Base interactions energy: -63.032
where: short stacking energy: -25.239
Base-Backbone interact. energy: -0.975
local terms energy: -26.486458
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -5.000
flat angles P-C4'-P energy: -3.370
tors. eta vs tors. theta energy: -3.714
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: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -108.571382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.571382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.578546 (E_RNA)
where:
Base-Base interactions energy: -72.567
where: short stacking energy: -29.566
Base-Backbone interact. energy: -0.001
local terms energy: -36.009958
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -5.914
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -8.315
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -101.903683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.903683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.956895 (E_RNA)
where:
Base-Base interactions energy: -69.181
where: short stacking energy: -28.125
Base-Backbone interact. energy: -0.629
local terms energy: -32.146714
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -6.853
flat angles P-C4'-P energy: -2.735
tors. eta vs tors. theta energy: -6.121
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -103.381208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.381208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394696 (E_RNA)
where:
Base-Base interactions energy: -71.300
where: short stacking energy: -30.665
Base-Backbone interact. energy: -0.000
local terms energy: -32.094152
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -5.061
flat angles P-C4'-P energy: -3.812
tors. eta vs tors. theta energy: -7.721
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: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -102.593871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.593871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.600485 (E_RNA)
where:
Base-Base interactions energy: -67.304
where: short stacking energy: -27.583
Base-Backbone interact. energy: -1.130
local terms energy: -34.166188
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.051
flat angles P-C4'-P energy: -5.583
tors. eta vs tors. theta energy: -5.181
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: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -108.890438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.890438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.890438 (E_RNA)
where:
Base-Base interactions energy: -71.312
where: short stacking energy: -27.618
Base-Backbone interact. energy: -1.372
local terms energy: -36.206287
where:
bonds (distance) C4'-P energy: -6.798
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -7.719
flat angles P-C4'-P energy: -6.050
tors. eta vs tors. theta energy: -6.066
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -99.593562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.593562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.593562 (E_RNA)
where:
Base-Base interactions energy: -65.680
where: short stacking energy: -27.969
Base-Backbone interact. energy: -0.769
local terms energy: -33.144305
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -6.667
flat angles P-C4'-P energy: -5.715
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: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -98.597003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.597003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.776669 (E_RNA)
where:
Base-Base interactions energy: -64.591
where: short stacking energy: -23.485
Base-Backbone interact. energy: -0.379
local terms energy: -33.806921
where:
bonds (distance) C4'-P energy: -7.730
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.888
flat angles P-C4'-P energy: -4.917
tors. eta vs tors. theta energy: -4.873
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -97.517764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.517764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.524612 (E_RNA)
where:
Base-Base interactions energy: -66.321
where: short stacking energy: -26.544
Base-Backbone interact. energy: -0.039
local terms energy: -31.165140
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -6.876
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -2.469
tors. eta vs tors. theta energy: -6.632
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: 9, replica: 4
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -94.508334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.508334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.527661 (E_RNA)
where:
Base-Base interactions energy: -63.388
where: short stacking energy: -25.198
Base-Backbone interact. energy: -0.391
local terms energy: -30.748714
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -6.943
flat angles P-C4'-P energy: -4.338
tors. eta vs tors. theta energy: -4.568
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: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -89.265020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.265020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.288926 (E_RNA)
where:
Base-Base interactions energy: -61.560
where: short stacking energy: -19.588
Base-Backbone interact. energy: -0.777
local terms energy: -26.951391
where:
bonds (distance) C4'-P energy: -4.500
bonds (distance) P-C4' energy: -7.070
flat angles C4'-P-C4' energy: -5.461
flat angles P-C4'-P energy: -5.887
tors. eta vs tors. theta energy: -4.033
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: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -107.445484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.445484 (E_RNA)
where:
Base-Base interactions energy: -71.935
where: short stacking energy: -31.032
Base-Backbone interact. energy: -0.000
local terms energy: -35.509912
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -6.494
flat angles P-C4'-P energy: -4.300
tors. eta vs tors. theta energy: -7.570
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -109.907138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.907138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.907138 (E_RNA)
where:
Base-Base interactions energy: -74.345
where: short stacking energy: -30.083
Base-Backbone interact. energy: -1.142
local terms energy: -34.420577
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.389
flat angles C4'-P-C4' energy: -6.732
flat angles P-C4'-P energy: -4.395
tors. eta vs tors. theta energy: -8.106
Dist. restrs. and SS energy: 0.000 (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: 37
Temperature: 1.000000
Total energy: -104.773684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.807843 (E_RNA)
where:
Base-Base interactions energy: -70.710
where: short stacking energy: -34.109
Base-Backbone interact. energy: -0.007
local terms energy: -34.091492
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -7.714
flat angles P-C4'-P energy: -5.711
tors. eta vs tors. theta energy: -4.596
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: 2
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -100.467233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.467233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.544465 (E_RNA)
where:
Base-Base interactions energy: -63.363
where: short stacking energy: -27.921
Base-Backbone interact. energy: -0.229
local terms energy: -36.952461
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -8.013
flat angles P-C4'-P energy: -4.243
tors. eta vs tors. theta energy: -7.611
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: 6
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -100.470757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.470757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.498561 (E_RNA)
where:
Base-Base interactions energy: -67.390
where: short stacking energy: -26.686
Base-Backbone interact. energy: -0.042
local terms energy: -33.066239
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -8.266
flat angles P-C4'-P energy: -2.964
tors. eta vs tors. theta energy: -6.053
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: 8
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -102.287214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.332698 (E_RNA)
where:
Base-Base interactions energy: -67.293
where: short stacking energy: -27.931
Base-Backbone interact. energy: -1.505
local terms energy: -33.535024
where:
bonds (distance) C4'-P energy: -7.214
bonds (distance) P-C4' energy: -6.811
flat angles C4'-P-C4' energy: -6.715
flat angles P-C4'-P energy: -6.169
tors. eta vs tors. theta energy: -6.626
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: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -91.169576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.169576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.219953 (E_RNA)
where:
Base-Base interactions energy: -59.397
where: short stacking energy: -24.668
Base-Backbone interact. energy: -0.016
local terms energy: -31.807093
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -7.757
flat angles C4'-P-C4' energy: -6.608
flat angles P-C4'-P energy: -3.862
tors. eta vs tors. theta energy: -5.495
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: 4
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -94.505909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.505909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.730695 (E_RNA)
where:
Base-Base interactions energy: -59.879
where: short stacking energy: -25.586
Base-Backbone interact. energy: -0.731
local terms energy: -34.120569
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -6.381
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -5.623
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -92.494238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.494238 (E_RNA)
where:
Base-Base interactions energy: -61.632
where: short stacking energy: -22.957
Base-Backbone interact. energy: 0.109
local terms energy: -30.972142
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -4.529
flat angles P-C4'-P energy: -4.302
tors. eta vs tors. theta energy: -4.763
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: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -88.407975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.407975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.502234 (E_RNA)
where:
Base-Base interactions energy: -61.338
where: short stacking energy: -23.700
Base-Backbone interact. energy: 0.246
local terms energy: -27.410797
where:
bonds (distance) C4'-P energy: -3.015
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -5.504
flat angles P-C4'-P energy: -6.794
tors. eta vs tors. theta energy: -3.815
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -107.658003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.658003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.745940 (E_RNA)
where:
Base-Base interactions energy: -68.859
where: short stacking energy: -29.170
Base-Backbone interact. energy: -0.619
local terms energy: -38.267754
where:
bonds (distance) C4'-P energy: -7.167
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.471
flat angles P-C4'-P energy: -6.272
tors. eta vs tors. theta energy: -7.034
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: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -105.710272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.710272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.718078 (E_RNA)
where:
Base-Base interactions energy: -66.065
where: short stacking energy: -31.639
Base-Backbone interact. energy: -2.299
local terms energy: -37.353568
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.579
flat angles P-C4'-P energy: -4.156
tors. eta vs tors. theta energy: -9.378
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -107.990617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.990617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.213700 (E_RNA)
where:
Base-Base interactions energy: -70.360
where: short stacking energy: -30.445
Base-Backbone interact. energy: -0.000
local terms energy: -37.853484
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -5.544
tors. eta vs tors. theta energy: -8.357
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -103.150769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.150769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.150769 (E_RNA)
where:
Base-Base interactions energy: -66.285
where: short stacking energy: -32.041
Base-Backbone interact. energy: -0.287
local terms energy: -36.578296
where:
bonds (distance) C4'-P energy: -5.754
bonds (distance) P-C4' energy: -8.576
flat angles C4'-P-C4' energy: -8.461
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -6.213
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -102.809755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.809755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.809755 (E_RNA)
where:
Base-Base interactions energy: -69.990
where: short stacking energy: -25.226
Base-Backbone interact. energy: -0.757
local terms energy: -32.062639
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -6.815
flat angles C4'-P-C4' energy: -7.698
flat angles P-C4'-P energy: -2.613
tors. eta vs tors. theta energy: -6.789
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -102.943305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.957880 (E_RNA)
where:
Base-Base interactions energy: -70.308
where: short stacking energy: -30.529
Base-Backbone interact. energy: -0.001
local terms energy: -32.648424
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -5.541
flat angles C4'-P-C4' energy: -7.031
flat angles P-C4'-P energy: -5.564
tors. eta vs tors. theta energy: -7.583
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: 9
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -93.788137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.788137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.805940 (E_RNA)
where:
Base-Base interactions energy: -66.553
where: short stacking energy: -24.270
Base-Backbone interact. energy: -0.339
local terms energy: -26.914110
where:
bonds (distance) C4'-P energy: -4.933
bonds (distance) P-C4' energy: -6.793
flat angles C4'-P-C4' energy: -3.702
flat angles P-C4'-P energy: -6.532
tors. eta vs tors. theta energy: -4.954
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -94.216171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.216171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.255948 (E_RNA)
where:
Base-Base interactions energy: -61.230
where: short stacking energy: -28.137
Base-Backbone interact. energy: -0.004
local terms energy: -33.022010
where:
bonds (distance) C4'-P energy: -5.162
bonds (distance) P-C4' energy: -7.119
flat angles C4'-P-C4' energy: -7.600
flat angles P-C4'-P energy: -5.250
tors. eta vs tors. theta energy: -7.891
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: 1
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -92.299846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.318342 (E_RNA)
where:
Base-Base interactions energy: -67.089
where: short stacking energy: -26.571
Base-Backbone interact. energy: -0.000
local terms energy: -25.229419
where:
bonds (distance) C4'-P energy: -3.415
bonds (distance) P-C4' energy: -6.299
flat angles C4'-P-C4' energy: -4.224
flat angles P-C4'-P energy: -3.748
tors. eta vs tors. theta energy: -7.543
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: 10, replica: 10
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -93.452995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.452995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.670516 (E_RNA)
where:
Base-Base interactions energy: -59.903
where: short stacking energy: -23.682
Base-Backbone interact. energy: -0.848
local terms energy: -32.919410
where:
bonds (distance) C4'-P energy: -5.509
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -5.189
flat angles P-C4'-P energy: -7.386
tors. eta vs tors. theta energy: -7.760
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -111.369766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.369766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.369766 (E_RNA)
where:
Base-Base interactions energy: -72.002
where: short stacking energy: -29.790
Base-Backbone interact. energy: -0.630
local terms energy: -38.737683
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -8.520
flat angles C4'-P-C4' energy: -6.545
flat angles P-C4'-P energy: -7.174
tors. eta vs tors. theta energy: -8.885
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -104.720431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.720431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.748667 (E_RNA)
where:
Base-Base interactions energy: -70.365
where: short stacking energy: -28.988
Base-Backbone interact. energy: -1.784
local terms energy: -32.600473
where:
bonds (distance) C4'-P energy: -7.339
bonds (distance) P-C4' energy: -5.314
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -7.009
tors. eta vs tors. theta energy: -7.096
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -105.075451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.075451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.113151 (E_RNA)
where:
Base-Base interactions energy: -73.537
where: short stacking energy: -30.300
Base-Backbone interact. energy: -0.796
local terms energy: -30.780329
where:
bonds (distance) C4'-P energy: -5.945
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -6.082
flat angles P-C4'-P energy: -4.600
tors. eta vs tors. theta energy: -5.560
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -101.423691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.423691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.449887 (E_RNA)
where:
Base-Base interactions energy: -66.268
where: short stacking energy: -24.614
Base-Backbone interact. energy: 0.274
local terms energy: -35.455850
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.656
flat angles P-C4'-P energy: -6.434
tors. eta vs tors. theta energy: -4.251
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -99.176416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.176416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.276329 (E_RNA)
where:
Base-Base interactions energy: -64.416
where: short stacking energy: -27.813
Base-Backbone interact. energy: -0.003
local terms energy: -34.857223
where:
bonds (distance) C4'-P energy: -4.234
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -7.677
flat angles P-C4'-P energy: -6.476
tors. eta vs tors. theta energy: -7.415
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: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -99.021923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.021923 (E_RNA)
where:
Base-Base interactions energy: -62.170
where: short stacking energy: -20.945
Base-Backbone interact. energy: -0.360
local terms energy: -36.492266
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -8.777
flat angles P-C4'-P energy: -5.302
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: 7, replica: 9
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -100.071365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.071365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.105812 (E_RNA)
where:
Base-Base interactions energy: -67.593
where: short stacking energy: -28.515
Base-Backbone interact. energy: -0.086
local terms energy: -32.426685
where:
bonds (distance) C4'-P energy: -2.091
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.604
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -8.604
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: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -90.828803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.834910 (E_RNA)
where:
Base-Base interactions energy: -57.509
where: short stacking energy: -19.878
Base-Backbone interact. energy: -0.250
local terms energy: -33.076118
where:
bonds (distance) C4'-P energy: -7.878
bonds (distance) P-C4' energy: -6.643
flat angles C4'-P-C4' energy: -9.488
flat angles P-C4'-P energy: -3.762
tors. eta vs tors. theta energy: -5.305
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: 9, replica: 4
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -92.748598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.748598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.839096 (E_RNA)
where:
Base-Base interactions energy: -61.295
where: short stacking energy: -20.369
Base-Backbone interact. energy: -0.199
local terms energy: -31.344629
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -7.553
flat angles C4'-P-C4' energy: -7.048
flat angles P-C4'-P energy: -4.685
tors. eta vs tors. theta energy: -4.686
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: 10, replica: 10
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -88.892407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.892407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.004231 (E_RNA)
where:
Base-Base interactions energy: -57.417
where: short stacking energy: -23.707
Base-Backbone interact. energy: -0.000
local terms energy: -31.586689
where:
bonds (distance) C4'-P energy: -7.043
bonds (distance) P-C4' energy: -6.231
flat angles C4'-P-C4' energy: -6.505
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -5.132
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -114.951165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.951165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.991902 (E_RNA)
where:
Base-Base interactions energy: -73.581
where: short stacking energy: -31.498
Base-Backbone interact. energy: -2.134
local terms energy: -39.277268
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -6.880
flat angles P-C4'-P energy: -6.336
tors. eta vs tors. theta energy: -8.919
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -105.781459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.781459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.794707 (E_RNA)
where:
Base-Base interactions energy: -68.900
where: short stacking energy: -31.742
Base-Backbone interact. energy: -0.644
local terms energy: -36.250813
where:
bonds (distance) C4'-P energy: -6.263
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -8.325
flat angles P-C4'-P energy: -5.080
tors. eta vs tors. theta energy: -6.994
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -107.386505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.386505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.426412 (E_RNA)
where:
Base-Base interactions energy: -71.244
where: short stacking energy: -29.140
Base-Backbone interact. energy: -0.755
local terms energy: -35.427154
where:
bonds (distance) C4'-P energy: -5.659
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -6.653
flat angles P-C4'-P energy: -7.241
tors. eta vs tors. theta energy: -7.827
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -101.231435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.231435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.252419 (E_RNA)
where:
Base-Base interactions energy: -68.212
where: short stacking energy: -31.166
Base-Backbone interact. energy: -0.001
local terms energy: -33.040031
where:
bonds (distance) C4'-P energy: -5.837
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -5.019
flat angles P-C4'-P energy: -4.684
tors. eta vs tors. theta energy: -9.974
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -96.147755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.203407 (E_RNA)
where:
Base-Base interactions energy: -63.910
where: short stacking energy: -24.665
Base-Backbone interact. energy: -0.626
local terms energy: -31.667504
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -7.256
flat angles C4'-P-C4' energy: -6.046
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -4.713
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -100.607101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.607101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.713083 (E_RNA)
where:
Base-Base interactions energy: -64.646
where: short stacking energy: -25.051
Base-Backbone interact. energy: -1.390
local terms energy: -34.677148
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -6.515
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -5.561
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -99.491502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.491502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.491502 (E_RNA)
where:
Base-Base interactions energy: -70.800
where: short stacking energy: -27.636
Base-Backbone interact. energy: -0.015
local terms energy: -28.676732
where:
bonds (distance) C4'-P energy: -5.489
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -8.042
flat angles P-C4'-P energy: -2.388
tors. eta vs tors. theta energy: -6.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -89.927488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.927488 (E_RNA)
where:
Base-Base interactions energy: -58.418
where: short stacking energy: -24.140
Base-Backbone interact. energy: -0.396
local terms energy: -31.113125
where:
bonds (distance) C4'-P energy: -6.065
bonds (distance) P-C4' energy: -6.137
flat angles C4'-P-C4' energy: -7.675
flat angles P-C4'-P energy: -3.477
tors. eta vs tors. theta energy: -7.759
Dist. restrs. and SS energy: 0.000 (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: 40
Temperature: 1.300000
Total energy: -97.527107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.527107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.535149 (E_RNA)
where:
Base-Base interactions energy: -67.410
where: short stacking energy: -32.196
Base-Backbone interact. energy: -0.010
local terms energy: -30.115823
where:
bonds (distance) C4'-P energy: -7.530
bonds (distance) P-C4' energy: -5.248
flat angles C4'-P-C4' energy: -8.678
flat angles P-C4'-P energy: -4.033
tors. eta vs tors. theta energy: -4.627
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: 10, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -90.871116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.871116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.908634 (E_RNA)
where:
Base-Base interactions energy: -63.440
where: short stacking energy: -25.481
Base-Backbone interact. energy: 1.178
local terms energy: -28.647313
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -2.040
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -106.630263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.630263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.650589 (E_RNA)
where:
Base-Base interactions energy: -67.535
where: short stacking energy: -26.806
Base-Backbone interact. energy: -0.075
local terms energy: -39.040616
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.778
flat angles P-C4'-P energy: -6.292
tors. eta vs tors. theta energy: -7.555
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -108.899772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.899772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.076847 (E_RNA)
where:
Base-Base interactions energy: -71.443
where: short stacking energy: -30.464
Base-Backbone interact. energy: -1.601
local terms energy: -36.032185
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -7.557
flat angles P-C4'-P energy: -5.763
tors. eta vs tors. theta energy: -7.080
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -107.079558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.079558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.079558 (E_RNA)
where:
Base-Base interactions energy: -68.874
where: short stacking energy: -28.931
Base-Backbone interact. energy: -0.485
local terms energy: -37.720343
where:
bonds (distance) C4'-P energy: -6.329
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.827
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -9.045
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -97.569329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.570646 (E_RNA)
where:
Base-Base interactions energy: -63.510
where: short stacking energy: -28.104
Base-Backbone interact. energy: -0.037
local terms energy: -34.023372
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -6.886
flat angles C4'-P-C4' energy: -8.581
flat angles P-C4'-P energy: -4.824
tors. eta vs tors. theta energy: -7.058
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: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -102.035186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.144438 (E_RNA)
where:
Base-Base interactions energy: -66.118
where: short stacking energy: -28.989
Base-Backbone interact. energy: -0.267
local terms energy: -35.758559
where:
bonds (distance) C4'-P energy: -7.447
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -6.993
flat angles P-C4'-P energy: -4.609
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -98.257565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.257565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.278113 (E_RNA)
where:
Base-Base interactions energy: -66.622
where: short stacking energy: -25.511
Base-Backbone interact. energy: -0.083
local terms energy: -31.573292
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.355
flat angles C4'-P-C4' energy: -5.909
flat angles P-C4'-P energy: -1.016
tors. eta vs tors. theta energy: -7.558
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: 41
Temperature: 1.200000
Total energy: -95.777873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.777873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.782637 (E_RNA)
where:
Base-Base interactions energy: -66.724
where: short stacking energy: -27.778
Base-Backbone interact. energy: -2.330
local terms energy: -26.728764
where:
bonds (distance) C4'-P energy: -4.052
bonds (distance) P-C4' energy: -5.710
flat angles C4'-P-C4' energy: -6.603
flat angles P-C4'-P energy: -5.667
tors. eta vs tors. theta energy: -4.697
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -98.089929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.089929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.153293 (E_RNA)
where:
Base-Base interactions energy: -62.200
where: short stacking energy: -25.225
Base-Backbone interact. energy: -0.797
local terms energy: -35.156047
where:
bonds (distance) C4'-P energy: -6.835
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -5.635
flat angles P-C4'-P energy: -6.901
tors. eta vs tors. theta energy: -7.673
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: 9, replica: 9
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -96.410560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.410560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.473156 (E_RNA)
where:
Base-Base interactions energy: -61.641
where: short stacking energy: -25.074
Base-Backbone interact. energy: -0.400
local terms energy: -34.431956
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -6.734
flat angles C4'-P-C4' energy: -7.178
flat angles P-C4'-P energy: -7.122
tors. eta vs tors. theta energy: -5.338
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: 10, replica: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -96.394426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.394426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.399888 (E_RNA)
where:
Base-Base interactions energy: -63.249
where: short stacking energy: -23.136
Base-Backbone interact. energy: -0.835
local terms energy: -32.316011
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.450
flat angles P-C4'-P energy: -4.080
tors. eta vs tors. theta energy: -4.249
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: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -112.659468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.659468 (E_RNA)
where:
Base-Base interactions energy: -72.761
where: short stacking energy: -30.026
Base-Backbone interact. energy: -1.132
local terms energy: -38.766318
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -5.559
flat angles P-C4'-P energy: -6.230
tors. eta vs tors. theta energy: -9.707
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -107.877014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.877014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.891563 (E_RNA)
where:
Base-Base interactions energy: -69.685
where: short stacking energy: -29.859
Base-Backbone interact. energy: -0.853
local terms energy: -37.354317
where:
bonds (distance) C4'-P energy: -5.708
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.982
flat angles P-C4'-P energy: -6.993
tors. eta vs tors. theta energy: -8.118
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -107.227384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.227384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.227384 (E_RNA)
where:
Base-Base interactions energy: -73.822
where: short stacking energy: -32.224
Base-Backbone interact. energy: -0.000
local terms energy: -33.405504
where:
bonds (distance) C4'-P energy: -7.846
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -8.588
flat angles P-C4'-P energy: -3.287
tors. eta vs tors. theta energy: -5.277
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -105.540086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.540086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.609742 (E_RNA)
where:
Base-Base interactions energy: -71.537
where: short stacking energy: -30.322
Base-Backbone interact. energy: -0.416
local terms energy: -33.656610
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -6.920
flat angles P-C4'-P energy: -4.788
tors. eta vs tors. theta energy: -6.687
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -101.621176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.621176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.690652 (E_RNA)
where:
Base-Base interactions energy: -68.950
where: short stacking energy: -27.587
Base-Backbone interact. energy: -0.476
local terms energy: -32.263941
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -6.932
flat angles C4'-P-C4' energy: -5.315
flat angles P-C4'-P energy: -6.309
tors. eta vs tors. theta energy: -6.926
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -102.576760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.576760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.576760 (E_RNA)
where:
Base-Base interactions energy: -66.644
where: short stacking energy: -25.273
Base-Backbone interact. energy: -2.058
local terms energy: -33.874490
where:
bonds (distance) C4'-P energy: -6.301
bonds (distance) P-C4' energy: -6.818
flat angles C4'-P-C4' energy: -7.817
flat angles P-C4'-P energy: -4.830
tors. eta vs tors. theta energy: -8.109
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: 7, replica: 10
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -95.678150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.678150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.678150 (E_RNA)
where:
Base-Base interactions energy: -59.160
where: short stacking energy: -21.420
Base-Backbone interact. energy: -0.788
local terms energy: -35.730329
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -9.419
flat angles P-C4'-P energy: -4.951
tors. eta vs tors. theta energy: -3.202
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: 8, replica: 3
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -93.710987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.710987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.959512 (E_RNA)
where:
Base-Base interactions energy: -61.011
where: short stacking energy: -25.142
Base-Backbone interact. energy: -0.000
local terms energy: -32.948046
where:
bonds (distance) C4'-P energy: -5.422
bonds (distance) P-C4' energy: -7.597
flat angles C4'-P-C4' energy: -8.525
flat angles P-C4'-P energy: -3.792
tors. eta vs tors. theta energy: -7.613
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -97.210852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.210852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.416912 (E_RNA)
where:
Base-Base interactions energy: -65.720
where: short stacking energy: -23.255
Base-Backbone interact. energy: -0.103
local terms energy: -31.593958
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -6.682
flat angles P-C4'-P energy: -1.705
tors. eta vs tors. theta energy: -8.034
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -92.114009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.114009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.121179 (E_RNA)
where:
Base-Base interactions energy: -59.425
where: short stacking energy: -20.634
Base-Backbone interact. energy: -0.625
local terms energy: -32.071059
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -5.226
flat angles P-C4'-P energy: -4.945
tors. eta vs tors. theta energy: -6.516
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: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -109.338839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.338839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.338839 (E_RNA)
where:
Base-Base interactions energy: -71.311
where: short stacking energy: -31.060
Base-Backbone interact. energy: -1.497
local terms energy: -36.530845
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -8.336
flat angles C4'-P-C4' energy: -6.688
flat angles P-C4'-P energy: -6.561
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: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -108.628628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.628628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.632268 (E_RNA)
where:
Base-Base interactions energy: -70.910
where: short stacking energy: -30.137
Base-Backbone interact. energy: -0.935
local terms energy: -36.787943
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -6.273
flat angles P-C4'-P energy: -6.459
tors. eta vs tors. theta energy: -7.259
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -106.204978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.204978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.222787 (E_RNA)
where:
Base-Base interactions energy: -71.414
where: short stacking energy: -29.377
Base-Backbone interact. energy: -0.460
local terms energy: -34.349457
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.959
flat angles P-C4'-P energy: -4.173
tors. eta vs tors. theta energy: -5.590
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: 6
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -100.043788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.043788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.058804 (E_RNA)
where:
Base-Base interactions energy: -66.042
where: short stacking energy: -23.471
Base-Backbone interact. energy: -0.013
local terms energy: -34.004320
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -6.380
flat angles C4'-P-C4' energy: -6.311
flat angles P-C4'-P energy: -4.570
tors. eta vs tors. theta energy: -8.657
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -101.934724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.934724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.018034 (E_RNA)
where:
Base-Base interactions energy: -65.603
where: short stacking energy: -29.131
Base-Backbone interact. energy: -1.061
local terms energy: -35.353980
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -6.110
flat angles C4'-P-C4' energy: -7.616
flat angles P-C4'-P energy: -6.059
tors. eta vs tors. theta energy: -7.637
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -96.753490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.753490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.858639 (E_RNA)
where:
Base-Base interactions energy: -65.287
where: short stacking energy: -25.506
Base-Backbone interact. energy: -0.197
local terms energy: -31.373960
where:
bonds (distance) C4'-P energy: -6.992
bonds (distance) P-C4' energy: -6.107
flat angles C4'-P-C4' energy: -8.376
flat angles P-C4'-P energy: -3.473
tors. eta vs tors. theta energy: -6.426
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -103.297660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.297660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.350047 (E_RNA)
where:
Base-Base interactions energy: -71.352
where: short stacking energy: -30.144
Base-Backbone interact. energy: -0.852
local terms energy: -31.146314
where:
bonds (distance) C4'-P energy: -3.784
bonds (distance) P-C4' energy: -7.088
flat angles C4'-P-C4' energy: -4.596
flat angles P-C4'-P energy: -6.980
tors. eta vs tors. theta energy: -8.699
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -102.250533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.250533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.250533 (E_RNA)
where:
Base-Base interactions energy: -64.884
where: short stacking energy: -25.101
Base-Backbone interact. energy: -0.802
local terms energy: -36.564418
where:
bonds (distance) C4'-P energy: -6.776
bonds (distance) P-C4' energy: -6.103
flat angles C4'-P-C4' energy: -7.773
flat angles P-C4'-P energy: -7.203
tors. eta vs tors. theta energy: -8.710
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: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -92.465620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.465620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.563098 (E_RNA)
where:
Base-Base interactions energy: -58.425
where: short stacking energy: -22.407
Base-Backbone interact. energy: -1.699
local terms energy: -32.438191
where:
bonds (distance) C4'-P energy: -6.399
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -6.265
flat angles P-C4'-P energy: -5.204
tors. eta vs tors. theta energy: -5.458
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: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -89.786565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.786565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.844491 (E_RNA)
where:
Base-Base interactions energy: -61.936
where: short stacking energy: -21.321
Base-Backbone interact. energy: -0.385
local terms energy: -27.524297
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -7.802
flat angles C4'-P-C4' energy: -5.700
flat angles P-C4'-P energy: -2.731
tors. eta vs tors. theta energy: -3.419
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: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -110.019599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.019599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.110648 (E_RNA)
where:
Base-Base interactions energy: -73.447
where: short stacking energy: -32.563
Base-Backbone interact. energy: -0.485
local terms energy: -36.179131
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.122
flat angles C4'-P-C4' energy: -7.754
flat angles P-C4'-P energy: -4.619
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -109.436817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.436817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.436817 (E_RNA)
where:
Base-Base interactions energy: -71.052
where: short stacking energy: -30.941
Base-Backbone interact. energy: -0.000
local terms energy: -38.385230
where:
bonds (distance) C4'-P energy: -8.598
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.106
flat angles P-C4'-P energy: -4.029
tors. eta vs tors. theta energy: -8.568
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -107.833637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.833637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.833637 (E_RNA)
where:
Base-Base interactions energy: -71.772
where: short stacking energy: -31.332
Base-Backbone interact. energy: -0.422
local terms energy: -35.638901
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.557
flat angles P-C4'-P energy: -5.318
tors. eta vs tors. theta energy: -9.321
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: 4, replica: 5
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -101.890113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.890113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.890113 (E_RNA)
where:
Base-Base interactions energy: -67.274
where: short stacking energy: -27.768
Base-Backbone interact. energy: -0.334
local terms energy: -34.282503
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -6.414
flat angles P-C4'-P energy: -4.497
tors. eta vs tors. theta energy: -7.458
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -104.014680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.014680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.153557 (E_RNA)
where:
Base-Base interactions energy: -69.184
where: short stacking energy: -29.103
Base-Backbone interact. energy: -0.911
local terms energy: -34.058706
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -6.673
flat angles P-C4'-P energy: -4.513
tors. eta vs tors. theta energy: -8.562
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -96.180622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.180622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.180622 (E_RNA)
where:
Base-Base interactions energy: -65.983
where: short stacking energy: -26.183
Base-Backbone interact. energy: 2.060
local terms energy: -32.257623
where:
bonds (distance) C4'-P energy: -6.744
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -7.427
flat angles P-C4'-P energy: -4.800
tors. eta vs tors. theta energy: -4.846
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: 7, replica: 4
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -95.848033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.848033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.901355 (E_RNA)
where:
Base-Base interactions energy: -62.206
where: short stacking energy: -21.898
Base-Backbone interact. energy: -0.391
local terms energy: -33.304704
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -8.072
flat angles C4'-P-C4' energy: -7.310
flat angles P-C4'-P energy: -4.616
tors. eta vs tors. theta energy: -5.702
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -97.837220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.837220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.844006 (E_RNA)
where:
Base-Base interactions energy: -68.479
where: short stacking energy: -27.796
Base-Backbone interact. energy: -0.536
local terms energy: -28.829403
where:
bonds (distance) C4'-P energy: -7.062
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -4.181
flat angles P-C4'-P energy: -3.490
tors. eta vs tors. theta energy: -5.456
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -92.976745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.976745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.008258 (E_RNA)
where:
Base-Base interactions energy: -62.815
where: short stacking energy: -24.425
Base-Backbone interact. energy: -0.096
local terms energy: -30.097030
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -5.681
flat angles C4'-P-C4' energy: -8.446
flat angles P-C4'-P energy: -2.999
tors. eta vs tors. theta energy: -5.562
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: 44
Temperature: 1.350000
Total energy: -94.815770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.815770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.994579 (E_RNA)
where:
Base-Base interactions energy: -54.687
where: short stacking energy: -25.349
Base-Backbone interact. energy: -0.380
local terms energy: -39.927395
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -8.511
flat angles P-C4'-P energy: -6.105
tors. eta vs tors. theta energy: -9.059
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: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -109.608143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.608143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.608143 (E_RNA)
where:
Base-Base interactions energy: -73.708
where: short stacking energy: -30.411
Base-Backbone interact. energy: -0.126
local terms energy: -35.773503
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -8.355
flat angles C4'-P-C4' energy: -7.095
flat angles P-C4'-P energy: -4.779
tors. eta vs tors. theta energy: -7.485
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -106.115193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.115193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.160080 (E_RNA)
where:
Base-Base interactions energy: -70.583
where: short stacking energy: -28.022
Base-Backbone interact. energy: -0.646
local terms energy: -34.931096
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -6.275
flat angles P-C4'-P energy: -6.479
tors. eta vs tors. theta energy: -6.208
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -108.113811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.156233 (E_RNA)
where:
Base-Base interactions energy: -72.153
where: short stacking energy: -28.602
Base-Backbone interact. energy: -0.958
local terms energy: -35.045758
where:
bonds (distance) C4'-P energy: -7.911
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -5.039
flat angles P-C4'-P energy: -6.617
tors. eta vs tors. theta energy: -6.578
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: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -103.320604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.320604 (E_RNA)
where:
Base-Base interactions energy: -69.317
where: short stacking energy: -27.437
Base-Backbone interact. energy: -0.212
local terms energy: -33.792131
where:
bonds (distance) C4'-P energy: -6.085
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -5.913
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -7.144
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -103.523837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.523837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.576769 (E_RNA)
where:
Base-Base interactions energy: -68.744
where: short stacking energy: -28.319
Base-Backbone interact. energy: -0.023
local terms energy: -34.810073
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -6.156
flat angles C4'-P-C4' energy: -7.470
flat angles P-C4'-P energy: -6.199
tors. eta vs tors. theta energy: -7.227
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: 8
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -103.450796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.450796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.535926 (E_RNA)
where:
Base-Base interactions energy: -65.144
where: short stacking energy: -28.481
Base-Backbone interact. energy: -1.320
local terms energy: -37.072357
where:
bonds (distance) C4'-P energy: -6.901
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -7.386
flat angles P-C4'-P energy: -6.640
tors. eta vs tors. theta energy: -6.818
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: 4
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -95.775802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.809120 (E_RNA)
where:
Base-Base interactions energy: -66.279
where: short stacking energy: -28.445
Base-Backbone interact. energy: -0.003
local terms energy: -29.527175
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -5.637
flat angles C4'-P-C4' energy: -5.101
flat angles P-C4'-P energy: -4.518
tors. eta vs tors. theta energy: -6.567
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: 9
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -95.709555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.709555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.757878 (E_RNA)
where:
Base-Base interactions energy: -64.538
where: short stacking energy: -27.883
Base-Backbone interact. energy: -0.305
local terms energy: -30.914852
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -5.808
flat angles C4'-P-C4' energy: -7.285
flat angles P-C4'-P energy: -2.250
tors. eta vs tors. theta energy: -7.131
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: 1
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -96.751577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.751577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.820355 (E_RNA)
where:
Base-Base interactions energy: -64.947
where: short stacking energy: -26.531
Base-Backbone interact. energy: -0.189
local terms energy: -31.684633
where:
bonds (distance) C4'-P energy: -5.262
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -7.043
flat angles P-C4'-P energy: -5.587
tors. eta vs tors. theta energy: -5.519
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: 10, replica: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -88.178435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.178435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.402175 (E_RNA)
where:
Base-Base interactions energy: -60.036
where: short stacking energy: -26.047
Base-Backbone interact. energy: -0.210
local terms energy: -28.156213
where:
bonds (distance) C4'-P energy: -5.746
bonds (distance) P-C4' energy: -3.121
flat angles C4'-P-C4' energy: -6.349
flat angles P-C4'-P energy: -5.695
tors. eta vs tors. theta energy: -7.245
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -109.630257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.630257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.661122 (E_RNA)
where:
Base-Base interactions energy: -73.427
where: short stacking energy: -30.321
Base-Backbone interact. energy: -0.272
local terms energy: -35.962093
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -5.165
flat angles P-C4'-P energy: -5.046
tors. eta vs tors. theta energy: -8.678
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -103.507733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.507733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.540297 (E_RNA)
where:
Base-Base interactions energy: -65.942
where: short stacking energy: -25.489
Base-Backbone interact. energy: -0.249
local terms energy: -37.349320
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -6.765
flat angles C4'-P-C4' energy: -8.710
flat angles P-C4'-P energy: -5.856
tors. eta vs tors. theta energy: -7.969
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -105.379455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.379455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.398576 (E_RNA)
where:
Base-Base interactions energy: -74.474
where: short stacking energy: -28.365
Base-Backbone interact. energy: -1.338
local terms energy: -29.587171
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -5.578
flat angles P-C4'-P energy: -5.411
tors. eta vs tors. theta energy: -4.135
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -104.673341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.673341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.683285 (E_RNA)
where:
Base-Base interactions energy: -67.691
where: short stacking energy: -29.336
Base-Backbone interact. energy: -1.751
local terms energy: -35.241516
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -7.854
flat angles C4'-P-C4' energy: -5.740
flat angles P-C4'-P energy: -5.714
tors. eta vs tors. theta energy: -8.825
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: 46
Temperature: 1.100000
Total energy: -101.017487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.062908 (E_RNA)
where:
Base-Base interactions energy: -63.313
where: short stacking energy: -31.285
Base-Backbone interact. energy: 0.377
local terms energy: -38.126110
where:
bonds (distance) C4'-P energy: -7.489
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -8.772
flat angles P-C4'-P energy: -5.784
tors. eta vs tors. theta energy: -7.255
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: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -98.721330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.721330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.908370 (E_RNA)
where:
Base-Base interactions energy: -64.004
where: short stacking energy: -24.912
Base-Backbone interact. energy: -1.706
local terms energy: -33.198298
where:
bonds (distance) C4'-P energy: -6.661
bonds (distance) P-C4' energy: -8.604
flat angles C4'-P-C4' energy: -7.533
flat angles P-C4'-P energy: -4.181
tors. eta vs tors. theta energy: -6.219
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -93.853314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.853314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.213832 (E_RNA)
where:
Base-Base interactions energy: -64.654
where: short stacking energy: -26.380
Base-Backbone interact. energy: -0.136
local terms energy: -29.423633
where:
bonds (distance) C4'-P energy: -5.510
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -8.681
flat angles P-C4'-P energy: -0.751
tors. eta vs tors. theta energy: -5.844
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -94.000675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.000675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.000675 (E_RNA)
where:
Base-Base interactions energy: -64.788
where: short stacking energy: -27.155
Base-Backbone interact. energy: -0.372
local terms energy: -28.841076
where:
bonds (distance) C4'-P energy: -5.369
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -7.168
flat angles P-C4'-P energy: -3.634
tors. eta vs tors. theta energy: -5.401
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -91.027676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.090107 (E_RNA)
where:
Base-Base interactions energy: -63.560
where: short stacking energy: -23.344
Base-Backbone interact. energy: -0.005
local terms energy: -27.525823
where:
bonds (distance) C4'-P energy: -3.759
bonds (distance) P-C4' energy: -7.231
flat angles C4'-P-C4' energy: -6.421
flat angles P-C4'-P energy: -4.093
tors. eta vs tors. theta energy: -6.023
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: 10, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -91.276484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.276484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.299701 (E_RNA)
where:
Base-Base interactions energy: -63.048
where: short stacking energy: -25.200
Base-Backbone interact. energy: -0.414
local terms energy: -27.837673
where:
bonds (distance) C4'-P energy: -6.867
bonds (distance) P-C4' energy: -3.187
flat angles C4'-P-C4' energy: -6.156
flat angles P-C4'-P energy: -6.778
tors. eta vs tors. theta energy: -4.850
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: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -110.638633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.638633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.675779 (E_RNA)
where:
Base-Base interactions energy: -72.543
where: short stacking energy: -30.921
Base-Backbone interact. energy: -0.993
local terms energy: -37.139947
where:
bonds (distance) C4'-P energy: -6.913
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -9.079
flat angles P-C4'-P energy: -3.289
tors. eta vs tors. theta energy: -8.772
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: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -104.675812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.675812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.686834 (E_RNA)
where:
Base-Base interactions energy: -68.232
where: short stacking energy: -29.491
Base-Backbone interact. energy: -0.032
local terms energy: -36.422567
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -8.264
flat angles P-C4'-P energy: -7.009
tors. eta vs tors. theta energy: -5.289
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: 6
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -106.932514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.932514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.117177 (E_RNA)
where:
Base-Base interactions energy: -71.237
where: short stacking energy: -29.737
Base-Backbone interact. energy: -0.007
local terms energy: -35.872970
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -7.389
flat angles C4'-P-C4' energy: -8.875
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -7.968
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -99.200632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.200632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.378084 (E_RNA)
where:
Base-Base interactions energy: -62.900
where: short stacking energy: -26.777
Base-Backbone interact. energy: -0.779
local terms energy: -35.698400
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -7.122
flat angles C4'-P-C4' energy: -8.076
flat angles P-C4'-P energy: -5.787
tors. eta vs tors. theta energy: -6.682
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -100.492867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.492867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.581292 (E_RNA)
where:
Base-Base interactions energy: -66.423
where: short stacking energy: -27.184
Base-Backbone interact. energy: -0.382
local terms energy: -33.776140
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.273
flat angles C4'-P-C4' energy: -6.966
flat angles P-C4'-P energy: -5.174
tors. eta vs tors. theta energy: -6.322
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -101.818995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.818995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.843148 (E_RNA)
where:
Base-Base interactions energy: -63.432
where: short stacking energy: -25.265
Base-Backbone interact. energy: -0.536
local terms energy: -37.874794
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -5.918
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -8.779
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -95.499648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.499648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.499648 (E_RNA)
where:
Base-Base interactions energy: -64.588
where: short stacking energy: -22.658
Base-Backbone interact. energy: -0.085
local terms energy: -30.826372
where:
bonds (distance) C4'-P energy: -7.331
bonds (distance) P-C4' energy: -6.606
flat angles C4'-P-C4' energy: -5.911
flat angles P-C4'-P energy: -4.522
tors. eta vs tors. theta energy: -6.456
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -89.293161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.348964 (E_RNA)
where:
Base-Base interactions energy: -58.803
where: short stacking energy: -20.840
Base-Backbone interact. energy: 0.798
local terms energy: -31.344018
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -5.090
flat angles C4'-P-C4' energy: -7.551
flat angles P-C4'-P energy: -6.057
tors. eta vs tors. theta energy: -4.838
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: 9, replica: 4
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -95.290625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.290625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.354296 (E_RNA)
where:
Base-Base interactions energy: -64.001
where: short stacking energy: -23.945
Base-Backbone interact. energy: -0.139
local terms energy: -31.214317
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -5.983
flat angles C4'-P-C4' energy: -7.265
flat angles P-C4'-P energy: -3.295
tors. eta vs tors. theta energy: -7.858
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: 1
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -88.270596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.426956 (E_RNA)
where:
Base-Base interactions energy: -62.014
where: short stacking energy: -26.180
Base-Backbone interact. energy: -0.924
local terms energy: -25.488961
where:
bonds (distance) C4'-P energy: -6.089
bonds (distance) P-C4' energy: -4.518
flat angles C4'-P-C4' energy: -4.918
flat angles P-C4'-P energy: -3.897
tors. eta vs tors. theta energy: -6.067
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -109.908356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.908356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.908356 (E_RNA)
where:
Base-Base interactions energy: -73.350
where: short stacking energy: -30.156
Base-Backbone interact. energy: -0.163
local terms energy: -36.395269
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -5.697
flat angles P-C4'-P energy: -4.671
tors. eta vs tors. theta energy: -9.278
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -107.757877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.757877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.785103 (E_RNA)
where:
Base-Base interactions energy: -71.388
where: short stacking energy: -30.596
Base-Backbone interact. energy: -0.000
local terms energy: -36.396749
where:
bonds (distance) C4'-P energy: -6.512
bonds (distance) P-C4' energy: -7.339
flat angles C4'-P-C4' energy: -7.086
flat angles P-C4'-P energy: -5.794
tors. eta vs tors. theta energy: -9.666
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: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -104.208758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.208758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.258275 (E_RNA)
where:
Base-Base interactions energy: -66.966
where: short stacking energy: -27.242
Base-Backbone interact. energy: -0.046
local terms energy: -37.246198
where:
bonds (distance) C4'-P energy: -7.430
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.475
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -8.617
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -101.981457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.981457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.981457 (E_RNA)
where:
Base-Base interactions energy: -64.707
where: short stacking energy: -31.878
Base-Backbone interact. energy: -0.000
local terms energy: -37.274275
where:
bonds (distance) C4'-P energy: -7.940
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -5.676
flat angles P-C4'-P energy: -5.917
tors. eta vs tors. theta energy: -10.013
Dist. restrs. and SS energy: 0.000 (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: 48
Temperature: 1.100000
Total energy: -102.878500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.878500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.878500 (E_RNA)
where:
Base-Base interactions energy: -66.047
where: short stacking energy: -29.697
Base-Backbone interact. energy: -0.000
local terms energy: -36.830787
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -7.953
flat angles P-C4'-P energy: -6.718
tors. eta vs tors. theta energy: -6.849
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -99.663250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.663250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.762596 (E_RNA)
where:
Base-Base interactions energy: -66.743
where: short stacking energy: -24.414
Base-Backbone interact. energy: -0.011
local terms energy: -33.008374
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -7.105
flat angles C4'-P-C4' energy: -7.566
flat angles P-C4'-P energy: -5.554
tors. eta vs tors. theta energy: -5.605
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -98.468627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.468627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.512320 (E_RNA)
where:
Base-Base interactions energy: -62.684
where: short stacking energy: -19.274
Base-Backbone interact. energy: -0.000
local terms energy: -35.827713
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -6.325
flat angles C4'-P-C4' energy: -8.375
flat angles P-C4'-P energy: -6.133
tors. eta vs tors. theta energy: -7.688
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -88.234104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.234104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.725822 (E_RNA)
where:
Base-Base interactions energy: -57.628
where: short stacking energy: -24.860
Base-Backbone interact. energy: -0.285
local terms energy: -30.812447
where:
bonds (distance) C4'-P energy: -6.035
bonds (distance) P-C4' energy: -6.889
flat angles C4'-P-C4' energy: -8.197
flat angles P-C4'-P energy: -5.062
tors. eta vs tors. theta energy: -4.629
Dist. restrs. and SS energy: 0.492 (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: -90.201729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.213852 (E_RNA)
where:
Base-Base interactions energy: -60.919
where: short stacking energy: -24.874
Base-Backbone interact. energy: -0.038
local terms energy: -29.257703
where:
bonds (distance) C4'-P energy: -5.638
bonds (distance) P-C4' energy: -7.203
flat angles C4'-P-C4' energy: -5.392
flat angles P-C4'-P energy: -4.785
tors. eta vs tors. theta energy: -6.240
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: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -100.350024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.350024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.360021 (E_RNA)
where:
Base-Base interactions energy: -69.202
where: short stacking energy: -29.841
Base-Backbone interact. energy: -0.002
local terms energy: -31.156318
where:
bonds (distance) C4'-P energy: -4.867
bonds (distance) P-C4' energy: -7.199
flat angles C4'-P-C4' energy: -6.871
flat angles P-C4'-P energy: -5.013
tors. eta vs tors. theta energy: -7.207
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -107.262465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.262465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.314082 (E_RNA)
where:
Base-Base interactions energy: -69.746
where: short stacking energy: -29.016
Base-Backbone interact. energy: -1.072
local terms energy: -36.496012
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -5.517
flat angles P-C4'-P energy: -7.432
tors. eta vs tors. theta energy: -7.753
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -106.924931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.924931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.975744 (E_RNA)
where:
Base-Base interactions energy: -68.643
where: short stacking energy: -31.601
Base-Backbone interact. energy: -0.001
local terms energy: -38.331437
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -7.755
flat angles P-C4'-P energy: -4.416
tors. eta vs tors. theta energy: -9.454
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -109.397397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.397397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.397397 (E_RNA)
where:
Base-Base interactions energy: -71.560
where: short stacking energy: -29.402
Base-Backbone interact. energy: -0.263
local terms energy: -37.574604
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.254
flat angles P-C4'-P energy: -4.063
tors. eta vs tors. theta energy: -8.995
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -103.331614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.331614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.357121 (E_RNA)
where:
Base-Base interactions energy: -65.310
where: short stacking energy: -24.738
Base-Backbone interact. energy: -1.800
local terms energy: -36.247338
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.492
flat angles P-C4'-P energy: -5.269
tors. eta vs tors. theta energy: -6.988
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -100.592452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.592452 (E_RNA)
where:
Base-Base interactions energy: -64.569
where: short stacking energy: -24.235
Base-Backbone interact. energy: -0.041
local terms energy: -35.982228
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -5.475
flat angles C4'-P-C4' energy: -8.091
flat angles P-C4'-P energy: -6.589
tors. eta vs tors. theta energy: -7.493
Dist. restrs. and SS energy: 0.000 (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: 49
Temperature: 1.150000
Total energy: -102.197709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.197709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.252661 (E_RNA)
where:
Base-Base interactions energy: -67.494
where: short stacking energy: -25.317
Base-Backbone interact. energy: -0.002
local terms energy: -34.756998
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -5.879
flat angles C4'-P-C4' energy: -8.711
flat angles P-C4'-P energy: -3.282
tors. eta vs tors. theta energy: -8.443
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: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -94.561933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.561933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.640990 (E_RNA)
where:
Base-Base interactions energy: -64.852
where: short stacking energy: -28.314
Base-Backbone interact. energy: -0.508
local terms energy: -29.280734
where:
bonds (distance) C4'-P energy: -5.966
bonds (distance) P-C4' energy: -6.442
flat angles C4'-P-C4' energy: -7.805
flat angles P-C4'-P energy: -2.999
tors. eta vs tors. theta energy: -6.069
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: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -89.225527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.225527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.284708 (E_RNA)
where:
Base-Base interactions energy: -53.928
where: short stacking energy: -21.563
Base-Backbone interact. energy: -0.238
local terms energy: -35.118587
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -8.490
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -5.375
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: 9, replica: 3
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -90.549594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.549594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.678147 (E_RNA)
where:
Base-Base interactions energy: -62.552
where: short stacking energy: -24.664
Base-Backbone interact. energy: -0.078
local terms energy: -28.048005
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -6.502
flat angles C4'-P-C4' energy: -8.709
flat angles P-C4'-P energy: 0.652
tors. eta vs tors. theta energy: -4.970
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: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -95.352283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.352283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.429952 (E_RNA)
where:
Base-Base interactions energy: -62.001
where: short stacking energy: -20.324
Base-Backbone interact. energy: -1.438
local terms energy: -31.991715
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -5.380
flat angles C4'-P-C4' energy: -6.930
flat angles P-C4'-P energy: -4.466
tors. eta vs tors. theta energy: -6.410
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -111.700096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.700096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.701399 (E_RNA)
where:
Base-Base interactions energy: -73.482
where: short stacking energy: -31.283
Base-Backbone interact. energy: -0.120
local terms energy: -38.099610
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -6.505
flat angles P-C4'-P energy: -6.887
tors. eta vs tors. theta energy: -7.444
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -107.500404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.500404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.500404 (E_RNA)
where:
Base-Base interactions energy: -68.048
where: short stacking energy: -25.947
Base-Backbone interact. energy: -1.821
local terms energy: -37.631345
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -6.158
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: 6
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -106.121940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.121940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.121940 (E_RNA)
where:
Base-Base interactions energy: -71.187
where: short stacking energy: -29.992
Base-Backbone interact. energy: -0.172
local terms energy: -34.763035
where:
bonds (distance) C4'-P energy: -6.620
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -8.720
flat angles P-C4'-P energy: -3.781
tors. eta vs tors. theta energy: -8.055
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -106.975659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.975659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.991102 (E_RNA)
where:
Base-Base interactions energy: -68.562
where: short stacking energy: -27.548
Base-Backbone interact. energy: -1.005
local terms energy: -37.424047
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -8.643
flat angles C4'-P-C4' energy: -5.882
flat angles P-C4'-P energy: -5.901
tors. eta vs tors. theta energy: -9.327
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: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -103.176846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.176846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.176846 (E_RNA)
where:
Base-Base interactions energy: -67.276
where: short stacking energy: -26.012
Base-Backbone interact. energy: -1.276
local terms energy: -34.624277
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -6.686
flat angles P-C4'-P energy: -4.677
tors. eta vs tors. theta energy: -7.077
Dist. restrs. and SS energy: 0.000 (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: 50
Temperature: 1.150000
Total energy: -101.150899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.150899 (E_RNA)
where:
Base-Base interactions energy: -68.039
where: short stacking energy: -26.783
Base-Backbone interact. energy: -0.000
local terms energy: -33.111503
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -6.748
flat angles C4'-P-C4' energy: -5.421
flat angles P-C4'-P energy: -5.610
tors. eta vs tors. theta energy: -6.944
Dist. restrs. and SS energy: 0.000 (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: 50
Temperature: 1.200000
Total energy: -98.833500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.833500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.833500 (E_RNA)
where:
Base-Base interactions energy: -70.362
where: short stacking energy: -29.335
Base-Backbone interact. energy: -0.858
local terms energy: -27.614074
where:
bonds (distance) C4'-P energy: -4.230
bonds (distance) P-C4' energy: -4.726
flat angles C4'-P-C4' energy: -6.205
flat angles P-C4'-P energy: -5.286
tors. eta vs tors. theta energy: -7.167
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -94.984580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.984580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.054447 (E_RNA)
where:
Base-Base interactions energy: -62.819
where: short stacking energy: -32.493
Base-Backbone interact. energy: -0.027
local terms energy: -32.208215
where:
bonds (distance) C4'-P energy: -3.319
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -8.267
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -5.225
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: 9, replica: 4
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -94.973605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.995839 (E_RNA)
where:
Base-Base interactions energy: -65.499
where: short stacking energy: -24.348
Base-Backbone interact. energy: -0.815
local terms energy: -28.681840
where:
bonds (distance) C4'-P energy: -5.721
bonds (distance) P-C4' energy: -6.443
flat angles C4'-P-C4' energy: -8.043
flat angles P-C4'-P energy: -5.787
tors. eta vs tors. theta energy: -2.689
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: 3
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -94.004971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.004971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.248862 (E_RNA)
where:
Base-Base interactions energy: -62.549
where: short stacking energy: -22.779
Base-Backbone interact. energy: -0.969
local terms energy: -30.731734
where:
bonds (distance) C4'-P energy: -6.139
bonds (distance) P-C4' energy: -5.991
flat angles C4'-P-C4' energy: -6.880
flat angles P-C4'-P energy: -4.559
tors. eta vs tors. theta energy: -7.163
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -107.821761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.821761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.821761 (E_RNA)
where:
Base-Base interactions energy: -73.075
where: short stacking energy: -32.792
Base-Backbone interact. energy: -0.382
local terms energy: -34.364657
where:
bonds (distance) C4'-P energy: -7.606
bonds (distance) P-C4' energy: -7.870
flat angles C4'-P-C4' energy: -5.258
flat angles P-C4'-P energy: -5.673
tors. eta vs tors. theta energy: -7.959
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: 2, replica: 6
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -107.044133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.048851 (E_RNA)
where:
Base-Base interactions energy: -66.932
where: short stacking energy: -26.825
Base-Backbone interact. energy: -0.331
local terms energy: -39.786373
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.673
flat angles P-C4'-P energy: -5.813
tors. eta vs tors. theta energy: -8.536
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -106.787358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.787358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.787358 (E_RNA)
where:
Base-Base interactions energy: -68.457
where: short stacking energy: -29.342
Base-Backbone interact. energy: -0.001
local terms energy: -38.329119
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -9.045
flat angles C4'-P-C4' energy: -6.554
flat angles P-C4'-P energy: -6.147
tors. eta vs tors. theta energy: -8.188
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -104.431342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.603694 (E_RNA)
where:
Base-Base interactions energy: -69.009
where: short stacking energy: -27.025
Base-Backbone interact. energy: -0.635
local terms energy: -34.959631
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.898
flat angles P-C4'-P energy: -5.699
tors. eta vs tors. theta energy: -3.966
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -102.267085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.267085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.267085 (E_RNA)
where:
Base-Base interactions energy: -64.535
where: short stacking energy: -25.652
Base-Backbone interact. energy: -0.003
local terms energy: -37.728549
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.693
flat angles P-C4'-P energy: -5.836
tors. eta vs tors. theta energy: -7.843
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -100.299348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.299348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.310606 (E_RNA)
where:
Base-Base interactions energy: -68.774
where: short stacking energy: -29.489
Base-Backbone interact. energy: -0.948
local terms energy: -30.588042
where:
bonds (distance) C4'-P energy: -5.784
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -6.085
flat angles P-C4'-P energy: -3.533
tors. eta vs tors. theta energy: -7.493
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: 9
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -101.148501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.148501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.324615 (E_RNA)
where:
Base-Base interactions energy: -64.497
where: short stacking energy: -26.152
Base-Backbone interact. energy: -1.252
local terms energy: -35.576156
where:
bonds (distance) C4'-P energy: -6.955
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.561
flat angles P-C4'-P energy: -6.669
tors. eta vs tors. theta energy: -6.758
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -92.101229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.275590 (E_RNA)
where:
Base-Base interactions energy: -64.031
where: short stacking energy: -19.893
Base-Backbone interact. energy: -0.001
local terms energy: -28.243873
where:
bonds (distance) C4'-P energy: -5.946
bonds (distance) P-C4' energy: -5.807
flat angles C4'-P-C4' energy: -6.633
flat angles P-C4'-P energy: -4.452
tors. eta vs tors. theta energy: -5.406
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -93.134947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.134947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.337090 (E_RNA)
where:
Base-Base interactions energy: -61.887
where: short stacking energy: -23.079
Base-Backbone interact. energy: -0.012
local terms energy: -31.437925
where:
bonds (distance) C4'-P energy: -4.747
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -6.115
flat angles P-C4'-P energy: -6.220
tors. eta vs tors. theta energy: -6.380
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -94.927630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.927630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.046931 (E_RNA)
where:
Base-Base interactions energy: -58.092
where: short stacking energy: -20.073
Base-Backbone interact. energy: -0.196
local terms energy: -36.758555
where:
bonds (distance) C4'-P energy: -9.136
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -8.049
flat angles P-C4'-P energy: -5.602
tors. eta vs tors. theta energy: -5.095
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -110.111857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.111857 (E_RNA)
where:
Base-Base interactions energy: -70.198
where: short stacking energy: -30.154
Base-Backbone interact. energy: -0.748
local terms energy: -39.164970
where:
bonds (distance) C4'-P energy: -7.328
bonds (distance) P-C4' energy: -8.840
flat angles C4'-P-C4' energy: -8.604
flat angles P-C4'-P energy: -5.079
tors. eta vs tors. theta energy: -9.313
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -108.025462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.150912 (E_RNA)
where:
Base-Base interactions energy: -71.173
where: short stacking energy: -30.045
Base-Backbone interact. energy: -0.005
local terms energy: -36.973344
where:
bonds (distance) C4'-P energy: -6.777
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -9.160
flat angles P-C4'-P energy: -4.246
tors. eta vs tors. theta energy: -8.576
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -103.172654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.172654 (E_RNA)
where:
Base-Base interactions energy: -66.109
where: short stacking energy: -27.978
Base-Backbone interact. energy: -0.076
local terms energy: -36.987834
where:
bonds (distance) C4'-P energy: -7.045
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.095
flat angles P-C4'-P energy: -5.148
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: 4, replica: 8
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -106.410443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.410443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.410443 (E_RNA)
where:
Base-Base interactions energy: -73.449
where: short stacking energy: -32.251
Base-Backbone interact. energy: -1.088
local terms energy: -31.874193
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -7.493
flat angles P-C4'-P energy: -4.676
tors. eta vs tors. theta energy: -4.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -100.525695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.525695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.537558 (E_RNA)
where:
Base-Base interactions energy: -68.859
where: short stacking energy: -27.270
Base-Backbone interact. energy: -0.009
local terms energy: -31.670259
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -8.341
flat angles P-C4'-P energy: -1.122
tors. eta vs tors. theta energy: -7.749
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -99.455329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.455329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.459869 (E_RNA)
where:
Base-Base interactions energy: -67.059
where: short stacking energy: -26.378
Base-Backbone interact. energy: -0.323
local terms energy: -32.077815
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -7.493
flat angles P-C4'-P energy: -3.688
tors. eta vs tors. theta energy: -7.140
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: 52
Temperature: 1.200000
Total energy: -88.280720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.280720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.606156 (E_RNA)
where:
Base-Base interactions energy: -66.910
where: short stacking energy: -27.619
Base-Backbone interact. energy: -0.367
local terms energy: -21.328745
where:
bonds (distance) C4'-P energy: -5.029
bonds (distance) P-C4' energy: -7.674
flat angles C4'-P-C4' energy: -5.249
flat angles P-C4'-P energy: 0.667
tors. eta vs tors. theta energy: -4.043
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -92.757893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.757893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.757893 (E_RNA)
where:
Base-Base interactions energy: -60.713
where: short stacking energy: -21.026
Base-Backbone interact. energy: -0.964
local terms energy: -31.081403
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -5.985
flat angles C4'-P-C4' energy: -6.495
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -6.477
Dist. restrs. and SS energy: 0.000 (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: 52
Temperature: 1.300000
Total energy: -94.872561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.896105 (E_RNA)
where:
Base-Base interactions energy: -67.189
where: short stacking energy: -24.791
Base-Backbone interact. energy: -0.047
local terms energy: -27.659875
where:
bonds (distance) C4'-P energy: -3.940
bonds (distance) P-C4' energy: -5.125
flat angles C4'-P-C4' energy: -7.174
flat angles P-C4'-P energy: -3.549
tors. eta vs tors. theta energy: -7.872
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: 7
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -97.899370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.899370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.923232 (E_RNA)
where:
Base-Base interactions energy: -62.372
where: short stacking energy: -23.797
Base-Backbone interact. energy: 0.113
local terms energy: -35.663771
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.054
flat angles C4'-P-C4' energy: -6.891
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -7.310
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: 6
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -107.515432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.515432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.710758 (E_RNA)
where:
Base-Base interactions energy: -65.764
where: short stacking energy: -25.654
Base-Backbone interact. energy: -1.054
local terms energy: -40.893178
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -7.519
flat angles C4'-P-C4' energy: -8.721
flat angles P-C4'-P energy: -7.514
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -106.555480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.555480 (E_RNA)
where:
Base-Base interactions energy: -68.812
where: short stacking energy: -29.069
Base-Backbone interact. energy: -0.060
local terms energy: -37.683919
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.804
flat angles P-C4'-P energy: -4.759
tors. eta vs tors. theta energy: -9.161
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -106.694871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.694871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.694871 (E_RNA)
where:
Base-Base interactions energy: -71.602
where: short stacking energy: -30.319
Base-Backbone interact. energy: -1.040
local terms energy: -34.053082
where:
bonds (distance) C4'-P energy: -6.591
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -6.861
flat angles P-C4'-P energy: -6.140
tors. eta vs tors. theta energy: -6.029
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -104.147238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.266551 (E_RNA)
where:
Base-Base interactions energy: -68.391
where: short stacking energy: -29.053
Base-Backbone interact. energy: -0.908
local terms energy: -34.967790
where:
bonds (distance) C4'-P energy: -6.487
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.467
flat angles P-C4'-P energy: -4.596
tors. eta vs tors. theta energy: -8.569
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -104.994765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.994765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.014754 (E_RNA)
where:
Base-Base interactions energy: -70.768
where: short stacking energy: -30.352
Base-Backbone interact. energy: -0.868
local terms energy: -33.378416
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -6.780
flat angles C4'-P-C4' energy: -7.469
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -6.443
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: 53
Temperature: 1.150000
Total energy: -105.930051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.002977 (E_RNA)
where:
Base-Base interactions energy: -68.924
where: short stacking energy: -27.693
Base-Backbone interact. energy: -0.079
local terms energy: -36.999525
where:
bonds (distance) C4'-P energy: -6.346
bonds (distance) P-C4' energy: -8.153
flat angles C4'-P-C4' energy: -8.464
flat angles P-C4'-P energy: -4.580
tors. eta vs tors. theta energy: -9.457
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -95.785610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.834420 (E_RNA)
where:
Base-Base interactions energy: -59.892
where: short stacking energy: -22.543
Base-Backbone interact. energy: -0.027
local terms energy: -35.915857
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -8.462
flat angles P-C4'-P energy: -5.278
tors. eta vs tors. theta energy: -6.609
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: 53
Temperature: 1.250000
Total energy: -96.648533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.648533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.674459 (E_RNA)
where:
Base-Base interactions energy: -61.981
where: short stacking energy: -24.097
Base-Backbone interact. energy: -0.007
local terms energy: -34.686301
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -6.977
flat angles P-C4'-P energy: -5.826
tors. eta vs tors. theta energy: -6.632
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: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -88.317435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.317435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.317435 (E_RNA)
where:
Base-Base interactions energy: -65.321
where: short stacking energy: -25.805
Base-Backbone interact. energy: 0.395
local terms energy: -23.391429
where:
bonds (distance) C4'-P energy: -5.912
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -3.511
flat angles P-C4'-P energy: -2.233
tors. eta vs tors. theta energy: -3.779
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -55.311815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.311815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -57.776331 (E_RNA)
where:
Base-Base interactions energy: -29.852
where: short stacking energy: -14.339
Base-Backbone interact. energy: -0.095
local terms energy: -27.830122
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -6.368
flat angles P-C4'-P energy: -5.175
tors. eta vs tors. theta energy: -0.733
Dist. restrs. and SS energy: 2.465 (S_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: 54
Temperature: 0.900000
Total energy: -108.508394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.508394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.511854 (E_RNA)
where:
Base-Base interactions energy: -69.013
where: short stacking energy: -25.666
Base-Backbone interact. energy: -0.318
local terms energy: -39.180613
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -7.410
flat angles P-C4'-P energy: -5.169
tors. eta vs tors. theta energy: -9.559
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: 6
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -106.189397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.189397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.214720 (E_RNA)
where:
Base-Base interactions energy: -70.915
where: short stacking energy: -29.441
Base-Backbone interact. energy: -1.604
local terms energy: -33.695524
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -5.361
flat angles P-C4'-P energy: -3.207
tors. eta vs tors. theta energy: -7.952
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: 1
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -105.435795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.435795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.632414 (E_RNA)
where:
Base-Base interactions energy: -65.877
where: short stacking energy: -29.340
Base-Backbone interact. energy: -0.002
local terms energy: -39.754091
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -8.687
flat angles P-C4'-P energy: -7.036
tors. eta vs tors. theta energy: -8.264
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -103.340702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.340702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.359848 (E_RNA)
where:
Base-Base interactions energy: -68.917
where: short stacking energy: -28.839
Base-Backbone interact. energy: -0.209
local terms energy: -34.234111
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -9.100
flat angles P-C4'-P energy: -2.679
tors. eta vs tors. theta energy: -6.862
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: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -99.021966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.021966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.061278 (E_RNA)
where:
Base-Base interactions energy: -66.940
where: short stacking energy: -25.120
Base-Backbone interact. energy: -0.290
local terms energy: -31.831134
where:
bonds (distance) C4'-P energy: -6.194
bonds (distance) P-C4' energy: -7.738
flat angles C4'-P-C4' energy: -9.236
flat angles P-C4'-P energy: -1.405
tors. eta vs tors. theta energy: -7.258
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: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -100.485532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.485532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.557731 (E_RNA)
where:
Base-Base interactions energy: -63.343
where: short stacking energy: -25.732
Base-Backbone interact. energy: -0.000
local terms energy: -37.214899
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -8.720
flat angles P-C4'-P energy: -6.307
tors. eta vs tors. theta energy: -6.588
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -94.757985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.757985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.830970 (E_RNA)
where:
Base-Base interactions energy: -63.245
where: short stacking energy: -23.073
Base-Backbone interact. energy: -0.007
local terms energy: -31.578769
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -6.196
flat angles C4'-P-C4' energy: -4.655
flat angles P-C4'-P energy: -5.032
tors. eta vs tors. theta energy: -6.900
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -93.385641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.385641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.417994 (E_RNA)
where:
Base-Base interactions energy: -62.140
where: short stacking energy: -25.511
Base-Backbone interact. energy: -0.679
local terms energy: -30.598739
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -4.336
flat angles C4'-P-C4' energy: -8.330
flat angles P-C4'-P energy: -6.049
tors. eta vs tors. theta energy: -3.434
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: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -86.153288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.153288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.415056 (E_RNA)
where:
Base-Base interactions energy: -54.775
where: short stacking energy: -22.873
Base-Backbone interact. energy: -0.138
local terms energy: -31.502031
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -7.505
flat angles C4'-P-C4' energy: -7.268
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -3.606
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: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -88.781665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.781665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.863463 (E_RNA)
where:
Base-Base interactions energy: -56.450
where: short stacking energy: -22.044
Base-Backbone interact. energy: -0.006
local terms energy: -32.407448
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -8.047
flat angles C4'-P-C4' energy: -7.761
flat angles P-C4'-P energy: -4.389
tors. eta vs tors. theta energy: -3.715
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -102.299285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.342884 (E_RNA)
where:
Base-Base interactions energy: -73.570
where: short stacking energy: -27.539
Base-Backbone interact. energy: -0.165
local terms energy: -28.607448
where:
bonds (distance) C4'-P energy: -6.549
bonds (distance) P-C4' energy: -6.413
flat angles C4'-P-C4' energy: -4.917
flat angles P-C4'-P energy: -3.329
tors. eta vs tors. theta energy: -7.399
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -111.163086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.163086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.201578 (E_RNA)
where:
Base-Base interactions energy: -75.602
where: short stacking energy: -31.458
Base-Backbone interact. energy: -0.910
local terms energy: -34.689051
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -7.978
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -5.657
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -103.575176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.575176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.595274 (E_RNA)
where:
Base-Base interactions energy: -71.306
where: short stacking energy: -26.900
Base-Backbone interact. energy: -0.003
local terms energy: -32.286279
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -7.538
flat angles C4'-P-C4' energy: -7.030
flat angles P-C4'-P energy: -2.468
tors. eta vs tors. theta energy: -7.326
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -101.831897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.831897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.037606 (E_RNA)
where:
Base-Base interactions energy: -70.147
where: short stacking energy: -29.202
Base-Backbone interact. energy: -0.324
local terms energy: -31.566534
where:
bonds (distance) C4'-P energy: -7.017
bonds (distance) P-C4' energy: -8.010
flat angles C4'-P-C4' energy: -6.055
flat angles P-C4'-P energy: -3.535
tors. eta vs tors. theta energy: -6.949
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -101.860448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.954555 (E_RNA)
where:
Base-Base interactions energy: -64.502
where: short stacking energy: -29.625
Base-Backbone interact. energy: -0.359
local terms energy: -37.093431
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -3.899
flat angles P-C4'-P energy: -7.072
tors. eta vs tors. theta energy: -9.257
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -95.162616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.204004 (E_RNA)
where:
Base-Base interactions energy: -65.070
where: short stacking energy: -25.251
Base-Backbone interact. energy: -0.515
local terms energy: -29.618558
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -6.468
flat angles C4'-P-C4' energy: -4.071
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -7.028
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: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -98.019490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.019490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.047340 (E_RNA)
where:
Base-Base interactions energy: -65.235
where: short stacking energy: -20.009
Base-Backbone interact. energy: -0.098
local terms energy: -32.714223
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -5.917
flat angles P-C4'-P energy: -4.081
tors. eta vs tors. theta energy: -8.189
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -92.219161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.300412 (E_RNA)
where:
Base-Base interactions energy: -63.594
where: short stacking energy: -24.781
Base-Backbone interact. energy: -0.001
local terms energy: -28.705634
where:
bonds (distance) C4'-P energy: -6.573
bonds (distance) P-C4' energy: -5.727
flat angles C4'-P-C4' energy: -7.701
flat angles P-C4'-P energy: -3.917
tors. eta vs tors. theta energy: -4.787
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: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -92.409059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.409059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.409059 (E_RNA)
where:
Base-Base interactions energy: -62.658
where: short stacking energy: -20.278
Base-Backbone interact. energy: -0.364
local terms energy: -29.387443
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -7.928
flat angles C4'-P-C4' energy: -6.940
flat angles P-C4'-P energy: -3.237
tors. eta vs tors. theta energy: -4.848
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -90.704964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.704964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.866098 (E_RNA)
where:
Base-Base interactions energy: -60.790
where: short stacking energy: -24.339
Base-Backbone interact. energy: -0.763
local terms energy: -29.312559
where:
bonds (distance) C4'-P energy: -4.596
bonds (distance) P-C4' energy: -7.514
flat angles C4'-P-C4' energy: -4.733
flat angles P-C4'-P energy: -4.974
tors. eta vs tors. theta energy: -7.496
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: 1, replica: 1
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -104.149004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.149004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.254624 (E_RNA)
where:
Base-Base interactions energy: -65.987
where: short stacking energy: -27.560
Base-Backbone interact. energy: -1.667
local terms energy: -36.600841
where:
bonds (distance) C4'-P energy: -7.488
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -8.173
flat angles P-C4'-P energy: -6.131
tors. eta vs tors. theta energy: -5.686
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -108.560335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.560335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.647581 (E_RNA)
where:
Base-Base interactions energy: -70.880
where: short stacking energy: -27.864
Base-Backbone interact. energy: -1.011
local terms energy: -36.756155
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -4.982
flat angles P-C4'-P energy: -5.709
tors. eta vs tors. theta energy: -8.781
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -103.583324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.583324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.583324 (E_RNA)
where:
Base-Base interactions energy: -69.212
where: short stacking energy: -27.278
Base-Backbone interact. energy: -0.854
local terms energy: -33.516745
where:
bonds (distance) C4'-P energy: -7.662
bonds (distance) P-C4' energy: -6.678
flat angles C4'-P-C4' energy: -8.809
flat angles P-C4'-P energy: -4.032
tors. eta vs tors. theta energy: -6.336
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -103.197721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.197721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.243817 (E_RNA)
where:
Base-Base interactions energy: -70.405
where: short stacking energy: -26.087
Base-Backbone interact. energy: -1.854
local terms energy: -30.985456
where:
bonds (distance) C4'-P energy: -4.284
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -5.909
flat angles P-C4'-P energy: -5.097
tors. eta vs tors. theta energy: -6.816
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: 3
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -95.043489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.043489 (E_RNA)
where:
Base-Base interactions energy: -63.957
where: short stacking energy: -27.526
Base-Backbone interact. energy: -0.054
local terms energy: -31.032254
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -8.103
flat angles C4'-P-C4' energy: -6.191
flat angles P-C4'-P energy: -4.895
tors. eta vs tors. theta energy: -6.092
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -102.626299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.626299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.671754 (E_RNA)
where:
Base-Base interactions energy: -65.078
where: short stacking energy: -27.193
Base-Backbone interact. energy: -0.414
local terms energy: -37.179694
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.689
flat angles C4'-P-C4' energy: -7.332
flat angles P-C4'-P energy: -7.384
tors. eta vs tors. theta energy: -8.660
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: 7
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -100.816125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.816125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.816125 (E_RNA)
where:
Base-Base interactions energy: -64.001
where: short stacking energy: -22.592
Base-Backbone interact. energy: -0.534
local terms energy: -36.280940
where:
bonds (distance) C4'-P energy: -6.263
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -9.154
flat angles P-C4'-P energy: -6.423
tors. eta vs tors. theta energy: -6.657
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -99.651891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.651891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.651891 (E_RNA)
where:
Base-Base interactions energy: -66.754
where: short stacking energy: -28.483
Base-Backbone interact. energy: -0.534
local terms energy: -32.364037
where:
bonds (distance) C4'-P energy: -6.648
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.739
flat angles P-C4'-P energy: -2.711
tors. eta vs tors. theta energy: -6.396
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: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -93.741403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.741403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.773129 (E_RNA)
where:
Base-Base interactions energy: -62.611
where: short stacking energy: -26.677
Base-Backbone interact. energy: -0.020
local terms energy: -31.142181
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -5.993
flat angles P-C4'-P energy: -1.047
tors. eta vs tors. theta energy: -8.983
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: 56
Temperature: 1.350000
Total energy: -93.274812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.331380 (E_RNA)
where:
Base-Base interactions energy: -62.239
where: short stacking energy: -24.735
Base-Backbone interact. energy: -0.012
local terms energy: -31.080793
where:
bonds (distance) C4'-P energy: -6.247
bonds (distance) P-C4' energy: -4.955
flat angles C4'-P-C4' energy: -8.852
flat angles P-C4'-P energy: -4.956
tors. eta vs tors. theta energy: -6.071
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -109.293097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.293097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.348118 (E_RNA)
where:
Base-Base interactions energy: -70.687
where: short stacking energy: -30.555
Base-Backbone interact. energy: -0.000
local terms energy: -38.660575
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.196
flat angles P-C4'-P energy: -3.593
tors. eta vs tors. theta energy: -9.483
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -105.087222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.121783 (E_RNA)
where:
Base-Base interactions energy: -69.555
where: short stacking energy: -27.669
Base-Backbone interact. energy: 0.369
local terms energy: -35.935639
where:
bonds (distance) C4'-P energy: -4.628
bonds (distance) P-C4' energy: -8.072
flat angles C4'-P-C4' energy: -8.262
flat angles P-C4'-P energy: -5.489
tors. eta vs tors. theta energy: -9.485
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: 10
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -107.998234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.998234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.998234 (E_RNA)
where:
Base-Base interactions energy: -68.291
where: short stacking energy: -28.879
Base-Backbone interact. energy: -1.129
local terms energy: -38.577926
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -8.859
flat angles P-C4'-P energy: -5.759
tors. eta vs tors. theta energy: -7.773
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: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -105.431276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.431276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.431276 (E_RNA)
where:
Base-Base interactions energy: -67.340
where: short stacking energy: -26.300
Base-Backbone interact. energy: -0.003
local terms energy: -38.087618
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -8.633
flat angles P-C4'-P energy: -5.512
tors. eta vs tors. theta energy: -8.077
Dist. restrs. and SS energy: 0.000 (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: 57
Temperature: 1.100000
Total energy: -99.303570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.303570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.507267 (E_RNA)
where:
Base-Base interactions energy: -63.087
where: short stacking energy: -25.763
Base-Backbone interact. energy: -1.671
local terms energy: -34.749355
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -6.175
flat angles C4'-P-C4' energy: -7.668
flat angles P-C4'-P energy: -7.328
tors. eta vs tors. theta energy: -5.973
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -93.198376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.198376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.198376 (E_RNA)
where:
Base-Base interactions energy: -64.247
where: short stacking energy: -23.374
Base-Backbone interact. energy: -0.284
local terms energy: -28.667452
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -7.227
flat angles C4'-P-C4' energy: -4.728
flat angles P-C4'-P energy: -2.086
tors. eta vs tors. theta energy: -7.482
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -99.099103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.099103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.099103 (E_RNA)
where:
Base-Base interactions energy: -64.195
where: short stacking energy: -22.922
Base-Backbone interact. energy: -0.812
local terms energy: -34.092060
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -6.845
flat angles P-C4'-P energy: -6.023
tors. eta vs tors. theta energy: -5.751
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: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -94.620028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.843039 (E_RNA)
where:
Base-Base interactions energy: -61.592
where: short stacking energy: -21.844
Base-Backbone interact. energy: -1.116
local terms energy: -32.134935
where:
bonds (distance) C4'-P energy: -5.482
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -6.154
flat angles P-C4'-P energy: -6.558
tors. eta vs tors. theta energy: -5.664
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: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -94.397295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.406629 (E_RNA)
where:
Base-Base interactions energy: -61.539
where: short stacking energy: -25.924
Base-Backbone interact. energy: -0.012
local terms energy: -32.855518
where:
bonds (distance) C4'-P energy: -4.852
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -4.462
tors. eta vs tors. theta energy: -7.327
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: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -86.982778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.982778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.233863 (E_RNA)
where:
Base-Base interactions energy: -54.236
where: short stacking energy: -23.402
Base-Backbone interact. energy: -2.028
local terms energy: -30.970137
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -5.827
flat angles C4'-P-C4' energy: -3.952
flat angles P-C4'-P energy: -5.507
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -111.272895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.283304 (E_RNA)
where:
Base-Base interactions energy: -72.831
where: short stacking energy: -30.280
Base-Backbone interact. energy: -1.630
local terms energy: -36.822581
where:
bonds (distance) C4'-P energy: -7.852
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -5.716
flat angles P-C4'-P energy: -6.966
tors. eta vs tors. theta energy: -8.357
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -106.484214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.484214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.530043 (E_RNA)
where:
Base-Base interactions energy: -72.771
where: short stacking energy: -30.506
Base-Backbone interact. energy: -1.118
local terms energy: -32.640329
where:
bonds (distance) C4'-P energy: -5.270
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -6.534
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -7.256
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -102.566296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.566296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.589063 (E_RNA)
where:
Base-Base interactions energy: -65.889
where: short stacking energy: -25.184
Base-Backbone interact. energy: -1.469
local terms energy: -35.230665
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.689
flat angles C4'-P-C4' energy: -9.258
flat angles P-C4'-P energy: -5.743
tors. eta vs tors. theta energy: -5.280
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: 10
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -105.412754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.412754 (E_RNA)
where:
Base-Base interactions energy: -70.240
where: short stacking energy: -27.887
Base-Backbone interact. energy: -0.731
local terms energy: -34.441594
where:
bonds (distance) C4'-P energy: -5.866
bonds (distance) P-C4' energy: -6.548
flat angles C4'-P-C4' energy: -6.977
flat angles P-C4'-P energy: -6.045
tors. eta vs tors. theta energy: -9.005
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -103.831898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.831898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.848470 (E_RNA)
where:
Base-Base interactions energy: -65.368
where: short stacking energy: -26.154
Base-Backbone interact. energy: -0.379
local terms energy: -38.101965
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.984
flat angles P-C4'-P energy: -5.030
tors. eta vs tors. theta energy: -7.880
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: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -100.432727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.456352 (E_RNA)
where:
Base-Base interactions energy: -65.184
where: short stacking energy: -26.399
Base-Backbone interact. energy: -0.210
local terms energy: -35.062632
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -7.985
flat angles P-C4'-P energy: -6.020
tors. eta vs tors. theta energy: -4.170
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -99.102538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.102538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.130096 (E_RNA)
where:
Base-Base interactions energy: -68.887
where: short stacking energy: -29.741
Base-Backbone interact. energy: -0.564
local terms energy: -29.679253
where:
bonds (distance) C4'-P energy: -6.060
bonds (distance) P-C4' energy: -7.491
flat angles C4'-P-C4' energy: -3.316
flat angles P-C4'-P energy: -4.703
tors. eta vs tors. theta energy: -8.110
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -92.723863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.723863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.738935 (E_RNA)
where:
Base-Base interactions energy: -62.098
where: short stacking energy: -24.308
Base-Backbone interact. energy: -0.062
local terms energy: -30.579296
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.695
flat angles P-C4'-P energy: -3.103
tors. eta vs tors. theta energy: -6.399
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: 4
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -93.301660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.301660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.330544 (E_RNA)
where:
Base-Base interactions energy: -60.861
where: short stacking energy: -23.263
Base-Backbone interact. energy: -1.250
local terms energy: -31.219659
where:
bonds (distance) C4'-P energy: -4.728
bonds (distance) P-C4' energy: -7.910
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -5.323
tors. eta vs tors. theta energy: -5.588
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: 8
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -90.765472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.781782 (E_RNA)
where:
Base-Base interactions energy: -60.308
where: short stacking energy: -26.575
Base-Backbone interact. energy: -0.004
local terms energy: -30.470314
where:
bonds (distance) C4'-P energy: -6.457
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.979
flat angles P-C4'-P energy: -3.037
tors. eta vs tors. theta energy: -6.854
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -106.152531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.152531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.206484 (E_RNA)
where:
Base-Base interactions energy: -71.157
where: short stacking energy: -29.154
Base-Backbone interact. energy: -0.750
local terms energy: -34.299157
where:
bonds (distance) C4'-P energy: -7.944
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -6.940
flat angles P-C4'-P energy: -6.163
tors. eta vs tors. theta energy: -6.181
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -107.909533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.909533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.941625 (E_RNA)
where:
Base-Base interactions energy: -69.905
where: short stacking energy: -28.437
Base-Backbone interact. energy: -0.000
local terms energy: -38.036501
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.198
flat angles P-C4'-P energy: -4.011
tors. eta vs tors. theta energy: -8.517
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: 1
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -105.579241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.579241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.610854 (E_RNA)
where:
Base-Base interactions energy: -72.106
where: short stacking energy: -28.442
Base-Backbone interact. energy: -0.040
local terms energy: -33.464616
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -6.946
flat angles C4'-P-C4' energy: -6.820
flat angles P-C4'-P energy: -4.708
tors. eta vs tors. theta energy: -8.612
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -103.475004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.475004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.493320 (E_RNA)
where:
Base-Base interactions energy: -65.894
where: short stacking energy: -32.979
Base-Backbone interact. energy: -0.000
local terms energy: -37.599067
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.130
flat angles P-C4'-P energy: -6.949
tors. eta vs tors. theta energy: -5.570
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: 10
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -99.572864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.572864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.628959 (E_RNA)
where:
Base-Base interactions energy: -63.027
where: short stacking energy: -24.891
Base-Backbone interact. energy: -1.948
local terms energy: -34.654566
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -7.191
flat angles P-C4'-P energy: -6.237
tors. eta vs tors. theta energy: -4.915
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -103.667615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.667615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.753757 (E_RNA)
where:
Base-Base interactions energy: -67.930
where: short stacking energy: -28.953
Base-Backbone interact. energy: -1.455
local terms energy: -34.368340
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -7.322
flat angles P-C4'-P energy: -5.638
tors. eta vs tors. theta energy: -7.833
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -94.103697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.103697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.103697 (E_RNA)
where:
Base-Base interactions energy: -66.298
where: short stacking energy: -24.238
Base-Backbone interact. energy: -0.003
local terms energy: -27.802204
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -5.386
flat angles C4'-P-C4' energy: -7.209
flat angles P-C4'-P energy: -2.842
tors. eta vs tors. theta energy: -3.986
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -91.094103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.094103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.187051 (E_RNA)
where:
Base-Base interactions energy: -61.956
where: short stacking energy: -21.957
Base-Backbone interact. energy: -0.289
local terms energy: -28.941761
where:
bonds (distance) C4'-P energy: -6.317
bonds (distance) P-C4' energy: -8.514
flat angles C4'-P-C4' energy: -5.884
flat angles P-C4'-P energy: -3.486
tors. eta vs tors. theta energy: -4.740
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: 4
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -95.220533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.220533 (E_RNA)
where:
Base-Base interactions energy: -65.405
where: short stacking energy: -25.366
Base-Backbone interact. energy: -0.002
local terms energy: -29.814340
where:
bonds (distance) C4'-P energy: -4.960
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -6.074
flat angles P-C4'-P energy: -1.787
tors. eta vs tors. theta energy: -9.040
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -94.590076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.613787 (E_RNA)
where:
Base-Base interactions energy: -61.139
where: short stacking energy: -21.014
Base-Backbone interact. energy: -0.271
local terms energy: -33.204675
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -5.672
flat angles P-C4'-P energy: -6.470
tors. eta vs tors. theta energy: -5.549
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: 6
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -109.455583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.455583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.498352 (E_RNA)
where:
Base-Base interactions energy: -70.696
where: short stacking energy: -28.675
Base-Backbone interact. energy: -0.764
local terms energy: -38.038316
where:
bonds (distance) C4'-P energy: -8.598
bonds (distance) P-C4' energy: -8.047
flat angles C4'-P-C4' energy: -8.651
flat angles P-C4'-P energy: -6.415
tors. eta vs tors. theta energy: -6.327
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -107.511297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.511297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.529766 (E_RNA)
where:
Base-Base interactions energy: -72.104
where: short stacking energy: -30.717
Base-Backbone interact. energy: -0.000
local terms energy: -35.425513
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -6.882
flat angles C4'-P-C4' energy: -7.186
flat angles P-C4'-P energy: -5.754
tors. eta vs tors. theta energy: -7.187
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: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -106.388671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.388671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.388671 (E_RNA)
where:
Base-Base interactions energy: -70.834
where: short stacking energy: -27.802
Base-Backbone interact. energy: -0.730
local terms energy: -34.824941
where:
bonds (distance) C4'-P energy: -6.243
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -7.710
flat angles P-C4'-P energy: -5.355
tors. eta vs tors. theta energy: -7.106
Dist. restrs. and SS energy: 0.000 (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: 60
Temperature: 1.050000
Total energy: -103.974517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.974517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.974517 (E_RNA)
where:
Base-Base interactions energy: -68.145
where: short stacking energy: -32.228
Base-Backbone interact. energy: -0.020
local terms energy: -35.809633
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.781
flat angles C4'-P-C4' energy: -8.159
flat angles P-C4'-P energy: -4.930
tors. eta vs tors. theta energy: -5.313
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -104.825508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.890258 (E_RNA)
where:
Base-Base interactions energy: -69.802
where: short stacking energy: -29.197
Base-Backbone interact. energy: -0.005
local terms energy: -35.083641
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -6.751
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -3.869
tors. eta vs tors. theta energy: -8.040
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: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -98.426971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.426971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.502063 (E_RNA)
where:
Base-Base interactions energy: -64.457
where: short stacking energy: -23.628
Base-Backbone interact. energy: -1.156
local terms energy: -32.889617
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -7.489
flat angles P-C4'-P energy: -3.859
tors. eta vs tors. theta energy: -5.753
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -98.328501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.328501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.341014 (E_RNA)
where:
Base-Base interactions energy: -64.999
where: short stacking energy: -24.940
Base-Backbone interact. energy: -1.470
local terms energy: -31.872382
where:
bonds (distance) C4'-P energy: -6.122
bonds (distance) P-C4' energy: -6.005
flat angles C4'-P-C4' energy: -7.087
flat angles P-C4'-P energy: -6.736
tors. eta vs tors. theta energy: -5.923
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: 2
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -88.228610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.228610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.285337 (E_RNA)
where:
Base-Base interactions energy: -57.125
where: short stacking energy: -24.071
Base-Backbone interact. energy: -0.000
local terms energy: -31.160059
where:
bonds (distance) C4'-P energy: -7.431
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -4.088
flat angles P-C4'-P energy: -4.949
tors. eta vs tors. theta energy: -5.841
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: 9, replica: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -94.946446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.124029 (E_RNA)
where:
Base-Base interactions energy: -64.800
where: short stacking energy: -26.838
Base-Backbone interact. energy: -0.233
local terms energy: -30.091403
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -6.429
flat angles C4'-P-C4' energy: -7.757
flat angles P-C4'-P energy: -3.708
tors. eta vs tors. theta energy: -6.518
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -85.229535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.298842 (E_RNA)
where:
Base-Base interactions energy: -59.195
where: short stacking energy: -22.570
Base-Backbone interact. energy: -0.584
local terms energy: -25.519477
where:
bonds (distance) C4'-P energy: -4.165
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -8.833
flat angles P-C4'-P energy: -3.036
tors. eta vs tors. theta energy: -1.744
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: 6
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -107.692256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.692256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.715739 (E_RNA)
where:
Base-Base interactions energy: -71.145
where: short stacking energy: -26.057
Base-Backbone interact. energy: -0.021
local terms energy: -36.550585
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -8.128
flat angles C4'-P-C4' energy: -8.337
flat angles P-C4'-P energy: -3.821
tors. eta vs tors. theta energy: -7.831
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -106.000176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.000176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.041839 (E_RNA)
where:
Base-Base interactions energy: -67.235
where: short stacking energy: -29.431
Base-Backbone interact. energy: -0.009
local terms energy: -38.797985
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -9.031
flat angles P-C4'-P energy: -5.347
tors. eta vs tors. theta energy: -7.440
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -103.628237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.628237 (E_RNA)
where:
Base-Base interactions energy: -69.060
where: short stacking energy: -28.933
Base-Backbone interact. energy: -0.002
local terms energy: -34.566938
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -7.046
flat angles P-C4'-P energy: -4.895
tors. eta vs tors. theta energy: -6.964
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -100.086304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.086304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.127894 (E_RNA)
where:
Base-Base interactions energy: -66.053
where: short stacking energy: -24.069
Base-Backbone interact. energy: -0.417
local terms energy: -33.658050
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -7.824
flat angles P-C4'-P energy: -5.095
tors. eta vs tors. theta energy: -6.759
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: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -93.711107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.711107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.711107 (E_RNA)
where:
Base-Base interactions energy: -60.980
where: short stacking energy: -29.168
Base-Backbone interact. energy: -0.158
local terms energy: -32.573018
where:
bonds (distance) C4'-P energy: -4.604
bonds (distance) P-C4' energy: -8.352
flat angles C4'-P-C4' energy: -7.026
flat angles P-C4'-P energy: -5.492
tors. eta vs tors. theta energy: -7.099
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -102.460296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.460296 (E_RNA)
where:
Base-Base interactions energy: -63.674
where: short stacking energy: -28.679
Base-Backbone interact. energy: -2.511
local terms energy: -36.275244
where:
bonds (distance) C4'-P energy: -7.005
bonds (distance) P-C4' energy: -7.082
flat angles C4'-P-C4' energy: -6.736
flat angles P-C4'-P energy: -6.774
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: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -95.934963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.934963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.941289 (E_RNA)
where:
Base-Base interactions energy: -60.646
where: short stacking energy: -20.057
Base-Backbone interact. energy: -0.004
local terms energy: -35.290648
where:
bonds (distance) C4'-P energy: -8.598
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -7.000
flat angles P-C4'-P energy: -4.116
tors. eta vs tors. theta energy: -7.011
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: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -94.509807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.509807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.531794 (E_RNA)
where:
Base-Base interactions energy: -62.864
where: short stacking energy: -24.637
Base-Backbone interact. energy: -0.074
local terms energy: -31.594286
where:
bonds (distance) C4'-P energy: -6.495
bonds (distance) P-C4' energy: -7.337
flat angles C4'-P-C4' energy: -7.422
flat angles P-C4'-P energy: -4.093
tors. eta vs tors. theta energy: -6.247
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: 9, replica: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -89.085070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.085070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.177534 (E_RNA)
where:
Base-Base interactions energy: -52.997
where: short stacking energy: -18.138
Base-Backbone interact. energy: -1.364
local terms energy: -34.816894
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -7.355
flat angles P-C4'-P energy: -6.633
tors. eta vs tors. theta energy: -4.964
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: 10, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -55.083957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.083957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -60.315705 (E_RNA)
where:
Base-Base interactions energy: -23.715
where: short stacking energy: -17.521
Base-Backbone interact. energy: -0.102
local terms energy: -36.498635
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -6.930
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -7.352
Dist. restrs. and SS energy: 5.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -108.279889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.306538 (E_RNA)
where:
Base-Base interactions energy: -69.467
where: short stacking energy: -29.929
Base-Backbone interact. energy: -0.283
local terms energy: -38.556812
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.054
flat angles P-C4'-P energy: -5.592
tors. eta vs tors. theta energy: -9.886
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: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -107.696402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.696402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.717847 (E_RNA)
where:
Base-Base interactions energy: -68.918
where: short stacking energy: -28.334
Base-Backbone interact. energy: -0.393
local terms energy: -38.406601
where:
bonds (distance) C4'-P energy: -8.105
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -8.687
flat angles P-C4'-P energy: -4.020
tors. eta vs tors. theta energy: -8.986
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -105.040897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.040897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.040897 (E_RNA)
where:
Base-Base interactions energy: -67.662
where: short stacking energy: -30.976
Base-Backbone interact. energy: -0.030
local terms energy: -37.349401
where:
bonds (distance) C4'-P energy: -7.223
bonds (distance) P-C4' energy: -9.041
flat angles C4'-P-C4' energy: -8.146
flat angles P-C4'-P energy: -4.932
tors. eta vs tors. theta energy: -8.007
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -104.050264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.050264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.070526 (E_RNA)
where:
Base-Base interactions energy: -72.507
where: short stacking energy: -30.272
Base-Backbone interact. energy: 0.234
local terms energy: -31.797651
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -5.180
flat angles P-C4'-P energy: -3.939
tors. eta vs tors. theta energy: -6.930
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -98.771094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.771094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.821117 (E_RNA)
where:
Base-Base interactions energy: -67.169
where: short stacking energy: -28.523
Base-Backbone interact. energy: -0.441
local terms energy: -31.211138
where:
bonds (distance) C4'-P energy: -6.744
bonds (distance) P-C4' energy: -5.597
flat angles C4'-P-C4' energy: -8.580
flat angles P-C4'-P energy: -4.277
tors. eta vs tors. theta energy: -6.013
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: 5
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -102.731968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.787302 (E_RNA)
where:
Base-Base interactions energy: -66.034
where: short stacking energy: -29.671
Base-Backbone interact. energy: -0.260
local terms energy: -36.492807
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.930
flat angles P-C4'-P energy: -4.512
tors. eta vs tors. theta energy: -5.518
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: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -92.915951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.915951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.915951 (E_RNA)
where:
Base-Base interactions energy: -63.080
where: short stacking energy: -28.017
Base-Backbone interact. energy: -0.008
local terms energy: -29.828532
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -2.813
flat angles C4'-P-C4' energy: -8.021
flat angles P-C4'-P energy: -3.724
tors. eta vs tors. theta energy: -6.474
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -93.697376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.697376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.697376 (E_RNA)
where:
Base-Base interactions energy: -63.433
where: short stacking energy: -27.164
Base-Backbone interact. energy: -0.005
local terms energy: -30.259725
where:
bonds (distance) C4'-P energy: -6.573
bonds (distance) P-C4' energy: -6.867
flat angles C4'-P-C4' energy: -8.885
flat angles P-C4'-P energy: -3.297
tors. eta vs tors. theta energy: -4.637
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -91.137436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.137436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.273875 (E_RNA)
where:
Base-Base interactions energy: -61.559
where: short stacking energy: -23.820
Base-Backbone interact. energy: -0.033
local terms energy: -29.682377
where:
bonds (distance) C4'-P energy: -6.603
bonds (distance) P-C4' energy: -6.812
flat angles C4'-P-C4' energy: -7.549
flat angles P-C4'-P energy: -5.583
tors. eta vs tors. theta energy: -3.135
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: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -59.214257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -59.214257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -61.652757 (E_RNA)
where:
Base-Base interactions energy: -32.228
where: short stacking energy: -19.221
Base-Backbone interact. energy: -0.140
local terms energy: -29.284333
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -4.376
flat angles P-C4'-P energy: -4.677
tors. eta vs tors. theta energy: -4.756
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -102.993449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.993449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.004046 (E_RNA)
where:
Base-Base interactions energy: -70.614
where: short stacking energy: -29.172
Base-Backbone interact. energy: -0.081
local terms energy: -32.309273
where:
bonds (distance) C4'-P energy: -7.577
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -4.787
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -5.858
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: 9
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -113.882904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.882904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.897448 (E_RNA)
where:
Base-Base interactions energy: -72.867
where: short stacking energy: -29.510
Base-Backbone interact. energy: -1.298
local terms energy: -39.731920
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.615
flat angles P-C4'-P energy: -7.054
tors. eta vs tors. theta energy: -9.041
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -103.674144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.674144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.805964 (E_RNA)
where:
Base-Base interactions energy: -65.759
where: short stacking energy: -27.017
Base-Backbone interact. energy: -0.093
local terms energy: -37.954708
where:
bonds (distance) C4'-P energy: -6.321
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.768
flat angles P-C4'-P energy: -5.097
tors. eta vs tors. theta energy: -9.424
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -105.936986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.936986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.936986 (E_RNA)
where:
Base-Base interactions energy: -73.908
where: short stacking energy: -31.487
Base-Backbone interact. energy: -0.685
local terms energy: -31.344688
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.026
flat angles C4'-P-C4' energy: -5.867
flat angles P-C4'-P energy: -1.896
tors. eta vs tors. theta energy: -8.515
Dist. restrs. and SS energy: 0.000 (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: 63
Temperature: 1.100000
Total energy: -103.364798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.364798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.535431 (E_RNA)
where:
Base-Base interactions energy: -68.181
where: short stacking energy: -30.699
Base-Backbone interact. energy: -1.210
local terms energy: -34.144221
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -7.851
flat angles C4'-P-C4' energy: -5.433
flat angles P-C4'-P energy: -5.766
tors. eta vs tors. theta energy: -6.815
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -103.641101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.641101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.668022 (E_RNA)
where:
Base-Base interactions energy: -70.472
where: short stacking energy: -26.546
Base-Backbone interact. energy: -0.101
local terms energy: -33.094593
where:
bonds (distance) C4'-P energy: -6.480
bonds (distance) P-C4' energy: -7.601
flat angles C4'-P-C4' energy: -9.110
flat angles P-C4'-P energy: -2.918
tors. eta vs tors. theta energy: -6.986
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: 5
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -105.764674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.764674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.764674 (E_RNA)
where:
Base-Base interactions energy: -73.579
where: short stacking energy: -29.914
Base-Backbone interact. energy: -0.008
local terms energy: -32.178227
where:
bonds (distance) C4'-P energy: -6.628
bonds (distance) P-C4' energy: -7.340
flat angles C4'-P-C4' energy: -6.508
flat angles P-C4'-P energy: -3.133
tors. eta vs tors. theta energy: -8.569
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -95.448410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.448410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.502967 (E_RNA)
where:
Base-Base interactions energy: -65.593
where: short stacking energy: -26.104
Base-Backbone interact. energy: -0.517
local terms energy: -29.392525
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -7.291
flat angles C4'-P-C4' energy: -5.941
flat angles P-C4'-P energy: -3.380
tors. eta vs tors. theta energy: -5.050
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: 10
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -96.872064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.872064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.078933 (E_RNA)
where:
Base-Base interactions energy: -64.596
where: short stacking energy: -25.482
Base-Backbone interact. energy: -0.688
local terms energy: -31.794614
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -7.400
flat angles C4'-P-C4' energy: -7.165
flat angles P-C4'-P energy: -3.725
tors. eta vs tors. theta energy: -6.210
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: 10, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -92.931698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.931698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.931698 (E_RNA)
where:
Base-Base interactions energy: -61.162
where: short stacking energy: -22.278
Base-Backbone interact. energy: -0.039
local terms energy: -31.731295
where:
bonds (distance) C4'-P energy: -9.144
bonds (distance) P-C4' energy: -6.185
flat angles C4'-P-C4' energy: -7.760
flat angles P-C4'-P energy: -3.176
tors. eta vs tors. theta energy: -5.466
Dist. restrs. and SS energy: -0.000 (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: 64
Temperature: 0.900000
Total energy: -110.092020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.092020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.211927 (E_RNA)
where:
Base-Base interactions energy: -73.711
where: short stacking energy: -31.275
Base-Backbone interact. energy: -0.092
local terms energy: -36.408895
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -5.724
flat angles P-C4'-P energy: -5.455
tors. eta vs tors. theta energy: -8.854
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -106.406911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.406911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.440737 (E_RNA)
where:
Base-Base interactions energy: -70.288
where: short stacking energy: -32.664
Base-Backbone interact. energy: -0.676
local terms energy: -35.476709
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -7.812
flat angles C4'-P-C4' energy: -5.947
flat angles P-C4'-P energy: -5.527
tors. eta vs tors. theta energy: -8.072
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: 3
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -104.727987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.727987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.743650 (E_RNA)
where:
Base-Base interactions energy: -70.711
where: short stacking energy: -29.132
Base-Backbone interact. energy: -1.739
local terms energy: -32.293607
where:
bonds (distance) C4'-P energy: -5.154
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -7.335
flat angles P-C4'-P energy: -4.340
tors. eta vs tors. theta energy: -7.682
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -103.370216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.372573 (E_RNA)
where:
Base-Base interactions energy: -67.289
where: short stacking energy: -27.019
Base-Backbone interact. energy: -0.342
local terms energy: -35.741544
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -7.511
flat angles P-C4'-P energy: -4.058
tors. eta vs tors. theta energy: -6.936
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: 7
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -102.171342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.171342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.171342 (E_RNA)
where:
Base-Base interactions energy: -70.426
where: short stacking energy: -25.386
Base-Backbone interact. energy: -0.240
local terms energy: -31.505620
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -5.616
flat angles C4'-P-C4' energy: -6.189
flat angles P-C4'-P energy: -4.127
tors. eta vs tors. theta energy: -7.202
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -100.137345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.137345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.137345 (E_RNA)
where:
Base-Base interactions energy: -67.324
where: short stacking energy: -25.231
Base-Backbone interact. energy: 1.286
local terms energy: -34.099710
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -3.624
flat angles P-C4'-P energy: -6.341
tors. eta vs tors. theta energy: -8.516
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -104.007159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.007654 (E_RNA)
where:
Base-Base interactions energy: -69.161
where: short stacking energy: -26.136
Base-Backbone interact. energy: -1.250
local terms energy: -33.596707
where:
bonds (distance) C4'-P energy: -7.506
bonds (distance) P-C4' energy: -6.628
flat angles C4'-P-C4' energy: -6.713
flat angles P-C4'-P energy: -5.590
tors. eta vs tors. theta energy: -7.159
Dist. restrs. and SS energy: 0.000 (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: 64
Temperature: 1.250000
Total energy: -91.717618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.717618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.774854 (E_RNA)
where:
Base-Base interactions energy: -60.696
where: short stacking energy: -22.319
Base-Backbone interact. energy: -0.722
local terms energy: -30.356914
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -5.200
flat angles P-C4'-P energy: -3.501
tors. eta vs tors. theta energy: -5.702
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: 9, replica: 10
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -87.840829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.840829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.846163 (E_RNA)
where:
Base-Base interactions energy: -65.702
where: short stacking energy: -25.767
Base-Backbone interact. energy: -0.097
local terms energy: -22.047150
where:
bonds (distance) C4'-P energy: -3.759
bonds (distance) P-C4' energy: -2.768
flat angles C4'-P-C4' energy: -5.570
flat angles P-C4'-P energy: -5.767
tors. eta vs tors. theta energy: -4.183
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: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -90.154989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.154989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.161846 (E_RNA)
where:
Base-Base interactions energy: -59.183
where: short stacking energy: -24.088
Base-Backbone interact. energy: -0.338
local terms energy: -30.640917
where:
bonds (distance) C4'-P energy: -5.306
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -7.877
flat angles P-C4'-P energy: -4.001
tors. eta vs tors. theta energy: -5.958
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: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -109.327257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.417642 (E_RNA)
where:
Base-Base interactions energy: -70.828
where: short stacking energy: -28.192
Base-Backbone interact. energy: -0.736
local terms energy: -37.853821
where:
bonds (distance) C4'-P energy: -7.844
bonds (distance) P-C4' energy: -7.567
flat angles C4'-P-C4' energy: -8.448
flat angles P-C4'-P energy: -5.558
tors. eta vs tors. theta energy: -8.437
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: 3
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -108.860952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.860952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.906638 (E_RNA)
where:
Base-Base interactions energy: -72.342
where: short stacking energy: -28.721
Base-Backbone interact. energy: -0.162
local terms energy: -36.402038
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -8.248
flat angles P-C4'-P energy: -4.332
tors. eta vs tors. theta energy: -7.292
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -106.754427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.754427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.765129 (E_RNA)
where:
Base-Base interactions energy: -66.525
where: short stacking energy: -27.698
Base-Backbone interact. energy: -0.818
local terms energy: -39.422141
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -6.170
tors. eta vs tors. theta energy: -9.476
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -102.920333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.920333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.929473 (E_RNA)
where:
Base-Base interactions energy: -64.526
where: short stacking energy: -25.091
Base-Backbone interact. energy: -0.721
local terms energy: -37.682488
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.546
flat angles C4'-P-C4' energy: -9.379
flat angles P-C4'-P energy: -5.722
tors. eta vs tors. theta energy: -4.524
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: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -100.315105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.315105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.315105 (E_RNA)
where:
Base-Base interactions energy: -65.939
where: short stacking energy: -29.692
Base-Backbone interact. energy: -0.091
local terms energy: -34.285552
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -6.697
flat angles P-C4'-P energy: -4.960
tors. eta vs tors. theta energy: -4.836
Dist. restrs. and SS energy: 0.000 (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: 65
Temperature: 1.150000
Total energy: -102.614617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.614617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.614617 (E_RNA)
where:
Base-Base interactions energy: -68.541
where: short stacking energy: -27.026
Base-Backbone interact. energy: -0.267
local terms energy: -33.806319
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -8.122
flat angles C4'-P-C4' energy: -3.869
flat angles P-C4'-P energy: -5.835
tors. eta vs tors. theta energy: -8.152
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -97.102148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.102148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.126232 (E_RNA)
where:
Base-Base interactions energy: -62.489
where: short stacking energy: -24.798
Base-Backbone interact. energy: -0.463
local terms energy: -34.174195
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -7.760
flat angles C4'-P-C4' energy: -8.254
flat angles P-C4'-P energy: -4.881
tors. eta vs tors. theta energy: -7.155
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: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -90.110052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.311303 (E_RNA)
where:
Base-Base interactions energy: -58.048
where: short stacking energy: -19.899
Base-Backbone interact. energy: -0.059
local terms energy: -32.204323
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.637
flat angles P-C4'-P energy: -2.986
tors. eta vs tors. theta energy: -4.833
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: 9, replica: 2
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -98.573171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.573171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.721069 (E_RNA)
where:
Base-Base interactions energy: -68.137
where: short stacking energy: -29.761
Base-Backbone interact. energy: 0.327
local terms energy: -30.911657
where:
bonds (distance) C4'-P energy: -6.317
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -3.982
flat angles P-C4'-P energy: -4.331
tors. eta vs tors. theta energy: -6.959
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: 10, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -84.761393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.761393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.784303 (E_RNA)
where:
Base-Base interactions energy: -52.665
where: short stacking energy: -16.548
Base-Backbone interact. energy: -0.138
local terms energy: -31.980796
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.160
flat angles P-C4'-P energy: -7.054
tors. eta vs tors. theta energy: -3.116
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: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -105.735705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.735705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.783455 (E_RNA)
where:
Base-Base interactions energy: -68.313
where: short stacking energy: -30.158
Base-Backbone interact. energy: -0.356
local terms energy: -37.114555
where:
bonds (distance) C4'-P energy: -7.328
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -7.180
flat angles P-C4'-P energy: -5.182
tors. eta vs tors. theta energy: -9.017
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: 9
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -102.140604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.140604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.157529 (E_RNA)
where:
Base-Base interactions energy: -70.029
where: short stacking energy: -29.717
Base-Backbone interact. energy: -0.015
local terms energy: -32.113659
where:
bonds (distance) C4'-P energy: -5.043
bonds (distance) P-C4' energy: -6.994
flat angles C4'-P-C4' energy: -7.560
flat angles P-C4'-P energy: -4.295
tors. eta vs tors. theta energy: -8.222
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -109.383742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.383742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.393539 (E_RNA)
where:
Base-Base interactions energy: -72.884
where: short stacking energy: -26.924
Base-Backbone interact. energy: -1.260
local terms energy: -35.249923
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -5.970
flat angles P-C4'-P energy: -5.783
tors. eta vs tors. theta energy: -7.372
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: 66
Temperature: 1.050000
Total energy: -104.094492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.094492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.151464 (E_RNA)
where:
Base-Base interactions energy: -70.056
where: short stacking energy: -28.495
Base-Backbone interact. energy: 2.375
local terms energy: -36.470582
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.780
flat angles P-C4'-P energy: -5.046
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -98.991989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.991989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.991989 (E_RNA)
where:
Base-Base interactions energy: -68.333
where: short stacking energy: -26.723
Base-Backbone interact. energy: -0.955
local terms energy: -29.703980
where:
bonds (distance) C4'-P energy: -3.352
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -6.882
flat angles P-C4'-P energy: -3.807
tors. eta vs tors. theta energy: -7.543
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -98.231461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.231461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.322724 (E_RNA)
where:
Base-Base interactions energy: -60.838
where: short stacking energy: -29.033
Base-Backbone interact. energy: -0.003
local terms energy: -37.481961
where:
bonds (distance) C4'-P energy: -6.024
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.973
flat angles P-C4'-P energy: -6.698
tors. eta vs tors. theta energy: -6.463
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -98.716047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.716047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.716047 (E_RNA)
where:
Base-Base interactions energy: -67.822
where: short stacking energy: -30.003
Base-Backbone interact. energy: -0.801
local terms energy: -30.092716
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -1.495
flat angles P-C4'-P energy: -6.203
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: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -96.207493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.207493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.218209 (E_RNA)
where:
Base-Base interactions energy: -61.075
where: short stacking energy: -23.808
Base-Backbone interact. energy: -1.039
local terms energy: -34.104032
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -7.868
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -4.040
tors. eta vs tors. theta energy: -6.589
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: 9, replica: 4
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -92.186823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.186823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.249215 (E_RNA)
where:
Base-Base interactions energy: -63.824
where: short stacking energy: -25.826
Base-Backbone interact. energy: -0.244
local terms energy: -28.181959
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -3.745
flat angles C4'-P-C4' energy: -9.003
flat angles P-C4'-P energy: -2.098
tors. eta vs tors. theta energy: -5.891
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: 10, replica: 2
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -83.556390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.556390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.614681 (E_RNA)
where:
Base-Base interactions energy: -52.468
where: short stacking energy: -15.078
Base-Backbone interact. energy: -1.089
local terms energy: -30.057861
where:
bonds (distance) C4'-P energy: -5.716
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -6.617
flat angles P-C4'-P energy: -4.859
tors. eta vs tors. theta energy: -4.616
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: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -107.540558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.540558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.540558 (E_RNA)
where:
Base-Base interactions energy: -72.702
where: short stacking energy: -29.701
Base-Backbone interact. energy: -1.620
local terms energy: -33.218569
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -6.920
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -5.410
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -105.645428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.645428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.709156 (E_RNA)
where:
Base-Base interactions energy: -70.918
where: short stacking energy: -31.647
Base-Backbone interact. energy: -0.001
local terms energy: -34.790675
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -6.195
flat angles C4'-P-C4' energy: -6.215
flat angles P-C4'-P energy: -7.064
tors. eta vs tors. theta energy: -7.108
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -106.532774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.532774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.532774 (E_RNA)
where:
Base-Base interactions energy: -71.034
where: short stacking energy: -28.474
Base-Backbone interact. energy: -0.034
local terms energy: -35.464628
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -6.550
flat angles P-C4'-P energy: -4.947
tors. eta vs tors. theta energy: -8.794
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -99.957305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.957305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.957305 (E_RNA)
where:
Base-Base interactions energy: -65.988
where: short stacking energy: -23.778
Base-Backbone interact. energy: -0.982
local terms energy: -32.987087
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -4.683
flat angles P-C4'-P energy: -3.852
tors. eta vs tors. theta energy: -7.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -107.006465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.006465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.030110 (E_RNA)
where:
Base-Base interactions energy: -73.891
where: short stacking energy: -27.460
Base-Backbone interact. energy: -0.003
local terms energy: -33.135582
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.956
flat angles P-C4'-P energy: -2.454
tors. eta vs tors. theta energy: -7.751
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -99.440190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.440190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.440190 (E_RNA)
where:
Base-Base interactions energy: -65.544
where: short stacking energy: -24.472
Base-Backbone interact. energy: -2.021
local terms energy: -31.875418
where:
bonds (distance) C4'-P energy: -6.487
bonds (distance) P-C4' energy: -5.101
flat angles C4'-P-C4' energy: -7.205
flat angles P-C4'-P energy: -6.603
tors. eta vs tors. theta energy: -6.479
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -96.680565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.680565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.689250 (E_RNA)
where:
Base-Base interactions energy: -65.823
where: short stacking energy: -27.106
Base-Backbone interact. energy: -0.821
local terms energy: -30.045406
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -3.721
flat angles P-C4'-P energy: -5.090
tors. eta vs tors. theta energy: -5.243
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -91.646228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.646228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.661040 (E_RNA)
where:
Base-Base interactions energy: -66.535
where: short stacking energy: -22.034
Base-Backbone interact. energy: -0.534
local terms energy: -24.592470
where:
bonds (distance) C4'-P energy: -6.715
bonds (distance) P-C4' energy: -3.148
flat angles C4'-P-C4' energy: -6.280
flat angles P-C4'-P energy: -3.673
tors. eta vs tors. theta energy: -4.776
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: 4
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -98.306554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.306554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.306554 (E_RNA)
where:
Base-Base interactions energy: -63.306
where: short stacking energy: -26.925
Base-Backbone interact. energy: -0.143
local terms energy: -34.857428
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.676
flat angles P-C4'-P energy: -6.838
tors. eta vs tors. theta energy: -5.496
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -51.861752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.861752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -55.365419 (E_RNA)
where:
Base-Base interactions energy: -25.124
where: short stacking energy: -15.583
Base-Backbone interact. energy: -0.026
local terms energy: -30.215524
where:
bonds (distance) C4'-P energy: -4.524
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.325
flat angles P-C4'-P energy: -5.868
tors. eta vs tors. theta energy: -3.413
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -107.883702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.883702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.886979 (E_RNA)
where:
Base-Base interactions energy: -70.660
where: short stacking energy: -29.501
Base-Backbone interact. energy: -1.069
local terms energy: -36.158022
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.604
flat angles P-C4'-P energy: -5.273
tors. eta vs tors. theta energy: -8.433
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -105.813449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.813449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.813449 (E_RNA)
where:
Base-Base interactions energy: -71.652
where: short stacking energy: -29.524
Base-Backbone interact. energy: -0.000
local terms energy: -34.161042
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -8.788
flat angles P-C4'-P energy: -3.684
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: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -105.473815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.473815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.490562 (E_RNA)
where:
Base-Base interactions energy: -71.535
where: short stacking energy: -28.654
Base-Backbone interact. energy: -0.129
local terms energy: -33.826838
where:
bonds (distance) C4'-P energy: -6.039
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.778
flat angles P-C4'-P energy: -3.077
tors. eta vs tors. theta energy: -8.958
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -106.031055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.031055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.058066 (E_RNA)
where:
Base-Base interactions energy: -67.628
where: short stacking energy: -26.964
Base-Backbone interact. energy: -1.242
local terms energy: -37.187505
where:
bonds (distance) C4'-P energy: -7.778
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.008
flat angles P-C4'-P energy: -5.053
tors. eta vs tors. theta energy: -8.453
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -95.681470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.681470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.700293 (E_RNA)
where:
Base-Base interactions energy: -63.072
where: short stacking energy: -25.164
Base-Backbone interact. energy: -0.003
local terms energy: -32.625445
where:
bonds (distance) C4'-P energy: -7.001
bonds (distance) P-C4' energy: -6.817
flat angles C4'-P-C4' energy: -8.613
flat angles P-C4'-P energy: -3.845
tors. eta vs tors. theta energy: -6.349
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -97.654892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.654892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.909769 (E_RNA)
where:
Base-Base interactions energy: -64.101
where: short stacking energy: -24.577
Base-Backbone interact. energy: -0.123
local terms energy: -33.685575
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.436
flat angles C4'-P-C4' energy: -7.630
flat angles P-C4'-P energy: -5.588
tors. eta vs tors. theta energy: -3.629
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -94.261925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.269829 (E_RNA)
where:
Base-Base interactions energy: -63.755
where: short stacking energy: -23.535
Base-Backbone interact. energy: -0.208
local terms energy: -30.306879
where:
bonds (distance) C4'-P energy: -7.852
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -8.274
flat angles P-C4'-P energy: -2.901
tors. eta vs tors. theta energy: -4.186
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -93.762278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.762278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.960468 (E_RNA)
where:
Base-Base interactions energy: -59.270
where: short stacking energy: -25.612
Base-Backbone interact. energy: -0.077
local terms energy: -34.613832
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -5.510
flat angles C4'-P-C4' energy: -9.446
flat angles P-C4'-P energy: -5.940
tors. eta vs tors. theta energy: -6.191
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -98.004628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.004628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.006561 (E_RNA)
where:
Base-Base interactions energy: -65.038
where: short stacking energy: -22.639
Base-Backbone interact. energy: -0.008
local terms energy: -32.960645
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.321
flat angles P-C4'-P energy: -2.823
tors. eta vs tors. theta energy: -7.357
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: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -89.280591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.280591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.291009 (E_RNA)
where:
Base-Base interactions energy: -62.856
where: short stacking energy: -23.698
Base-Backbone interact. energy: -0.042
local terms energy: -26.392353
where:
bonds (distance) C4'-P energy: -1.841
bonds (distance) P-C4' energy: -7.625
flat angles C4'-P-C4' energy: -7.741
flat angles P-C4'-P energy: -3.977
tors. eta vs tors. theta energy: -5.209
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -110.123347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.123347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.123717 (E_RNA)
where:
Base-Base interactions energy: -74.560
where: short stacking energy: -29.219
Base-Backbone interact. energy: -0.200
local terms energy: -35.363911
where:
bonds (distance) C4'-P energy: -7.671
bonds (distance) P-C4' energy: -7.230
flat angles C4'-P-C4' energy: -4.272
flat angles P-C4'-P energy: -6.071
tors. eta vs tors. theta energy: -10.119
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: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -107.802523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.802523 (E_RNA)
where:
Base-Base interactions energy: -71.344
where: short stacking energy: -30.671
Base-Backbone interact. energy: -0.473
local terms energy: -35.986395
where:
bonds (distance) C4'-P energy: -6.023
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.521
flat angles P-C4'-P energy: -5.491
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: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -108.226837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.226837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.246511 (E_RNA)
where:
Base-Base interactions energy: -72.048
where: short stacking energy: -31.026
Base-Backbone interact. energy: -0.616
local terms energy: -35.581956
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -8.692
flat angles P-C4'-P energy: -5.003
tors. eta vs tors. theta energy: -6.397
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -104.309980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.309980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.556364 (E_RNA)
where:
Base-Base interactions energy: -72.181
where: short stacking energy: -32.882
Base-Backbone interact. energy: -1.185
local terms energy: -31.190570
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -6.478
flat angles C4'-P-C4' energy: -8.351
flat angles P-C4'-P energy: -3.183
tors. eta vs tors. theta energy: -6.369
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -98.901665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.973214 (E_RNA)
where:
Base-Base interactions energy: -63.158
where: short stacking energy: -21.351
Base-Backbone interact. energy: -1.021
local terms energy: -34.794368
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -4.317
flat angles P-C4'-P energy: -5.912
tors. eta vs tors. theta energy: -6.460
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -98.775891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.775891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.777896 (E_RNA)
where:
Base-Base interactions energy: -63.173
where: short stacking energy: -21.135
Base-Backbone interact. energy: -1.083
local terms energy: -34.521984
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -7.343
flat angles C4'-P-C4' energy: -8.263
flat angles P-C4'-P energy: -4.774
tors. eta vs tors. theta energy: -7.344
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: 10
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -100.497959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.497959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.518378 (E_RNA)
where:
Base-Base interactions energy: -67.171
where: short stacking energy: -28.100
Base-Backbone interact. energy: -0.374
local terms energy: -32.972980
where:
bonds (distance) C4'-P energy: -6.301
bonds (distance) P-C4' energy: -3.555
flat angles C4'-P-C4' energy: -9.076
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -7.861
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -98.752834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.752834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.860391 (E_RNA)
where:
Base-Base interactions energy: -69.039
where: short stacking energy: -29.645
Base-Backbone interact. energy: 2.490
local terms energy: -32.311213
where:
bonds (distance) C4'-P energy: -7.647
bonds (distance) P-C4' energy: -6.204
flat angles C4'-P-C4' energy: -4.549
flat angles P-C4'-P energy: -6.474
tors. eta vs tors. theta energy: -7.437
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: 9, replica: 5
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -94.048294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.048294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.208885 (E_RNA)
where:
Base-Base interactions energy: -63.386
where: short stacking energy: -24.311
Base-Backbone interact. energy: -0.036
local terms energy: -30.787480
where:
bonds (distance) C4'-P energy: -1.153
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.416
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -8.727
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: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -93.263673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.263673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.564286 (E_RNA)
where:
Base-Base interactions energy: -59.449
where: short stacking energy: -22.055
Base-Backbone interact. energy: -1.305
local terms energy: -32.810163
where:
bonds (distance) C4'-P energy: -8.644
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -0.900
flat angles P-C4'-P energy: -7.192
tors. eta vs tors. theta energy: -8.058
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -109.359554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.359554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.475616 (E_RNA)
where:
Base-Base interactions energy: -71.676
where: short stacking energy: -28.980
Base-Backbone interact. energy: -0.486
local terms energy: -37.313586
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -7.114
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: -6.435
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -107.845412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.845412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.871360 (E_RNA)
where:
Base-Base interactions energy: -72.679
where: short stacking energy: -31.311
Base-Backbone interact. energy: -0.322
local terms energy: -34.871038
where:
bonds (distance) C4'-P energy: -6.545
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -6.671
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -8.430
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: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -102.978380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.978380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.089494 (E_RNA)
where:
Base-Base interactions energy: -68.537
where: short stacking energy: -28.853
Base-Backbone interact. energy: -1.148
local terms energy: -33.404348
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -5.625
flat angles C4'-P-C4' energy: -6.641
flat angles P-C4'-P energy: -6.089
tors. eta vs tors. theta energy: -7.631
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -104.064406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.064406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.116725 (E_RNA)
where:
Base-Base interactions energy: -71.285
where: short stacking energy: -30.236
Base-Backbone interact. energy: -0.329
local terms energy: -32.503045
where:
bonds (distance) C4'-P energy: -4.412
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.585
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -5.616
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -105.130073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.130073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.140203 (E_RNA)
where:
Base-Base interactions energy: -72.877
where: short stacking energy: -28.920
Base-Backbone interact. energy: -0.974
local terms energy: -31.289750
where:
bonds (distance) C4'-P energy: -5.597
bonds (distance) P-C4' energy: -8.240
flat angles C4'-P-C4' energy: -6.555
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: -5.561
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -97.445601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.445601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.445601 (E_RNA)
where:
Base-Base interactions energy: -63.874
where: short stacking energy: -24.053
Base-Backbone interact. energy: -1.260
local terms energy: -32.312319
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -7.033
flat angles C4'-P-C4' energy: -8.334
flat angles P-C4'-P energy: -2.687
tors. eta vs tors. theta energy: -5.809
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: 7, replica: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -96.429592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.429592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.429592 (E_RNA)
where:
Base-Base interactions energy: -63.221
where: short stacking energy: -20.633
Base-Backbone interact. energy: -0.610
local terms energy: -32.598279
where:
bonds (distance) C4'-P energy: -7.791
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.730
flat angles P-C4'-P energy: -5.405
tors. eta vs tors. theta energy: -4.094
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: 8, replica: 10
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -97.434907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.434907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.434907 (E_RNA)
where:
Base-Base interactions energy: -67.757
where: short stacking energy: -25.210
Base-Backbone interact. energy: -1.069
local terms energy: -28.609389
where:
bonds (distance) C4'-P energy: -2.281
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -5.670
flat angles P-C4'-P energy: -5.146
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: 9, replica: 4
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -90.275469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.275469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.275469 (E_RNA)
where:
Base-Base interactions energy: -61.343
where: short stacking energy: -20.883
Base-Backbone interact. energy: -0.033
local terms energy: -28.899722
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -5.939
flat angles C4'-P-C4' energy: -7.511
flat angles P-C4'-P energy: -1.767
tors. eta vs tors. theta energy: -6.353
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -93.808934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.808934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.808934 (E_RNA)
where:
Base-Base interactions energy: -61.715
where: short stacking energy: -23.713
Base-Backbone interact. energy: -0.937
local terms energy: -31.156693
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -5.441
flat angles C4'-P-C4' energy: -5.568
flat angles P-C4'-P energy: -3.844
tors. eta vs tors. theta energy: -8.395
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -107.648861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.648861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.803982 (E_RNA)
where:
Base-Base interactions energy: -73.245
where: short stacking energy: -29.192
Base-Backbone interact. energy: -0.118
local terms energy: -34.440296
where:
bonds (distance) C4'-P energy: -6.731
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -6.409
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: -7.048
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -107.505768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.505768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.505768 (E_RNA)
where:
Base-Base interactions energy: -68.617
where: short stacking energy: -26.588
Base-Backbone interact. energy: -0.721
local terms energy: -38.167218
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -8.315
flat angles P-C4'-P energy: -4.489
tors. eta vs tors. theta energy: -7.790
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: 3, replica: 9
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -106.248426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.248426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.248426 (E_RNA)
where:
Base-Base interactions energy: -73.466
where: short stacking energy: -29.557
Base-Backbone interact. energy: -0.000
local terms energy: -32.782524
where:
bonds (distance) C4'-P energy: -7.352
bonds (distance) P-C4' energy: -6.312
flat angles C4'-P-C4' energy: -8.020
flat angles P-C4'-P energy: -2.865
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 0.000 (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: 71
Temperature: 1.050000
Total energy: -104.834775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.834775 (E_RNA)
where:
Base-Base interactions energy: -72.666
where: short stacking energy: -30.573
Base-Backbone interact. energy: -0.553
local terms energy: -31.615265
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -6.109
flat angles C4'-P-C4' energy: -5.898
flat angles P-C4'-P energy: -5.241
tors. eta vs tors. theta energy: -6.567
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -107.373340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.373340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.391474 (E_RNA)
where:
Base-Base interactions energy: -68.547
where: short stacking energy: -29.832
Base-Backbone interact. energy: -1.874
local terms energy: -36.970404
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -6.546
flat angles P-C4'-P energy: -6.434
tors. eta vs tors. theta energy: -7.866
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: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -95.923603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.958669 (E_RNA)
where:
Base-Base interactions energy: -63.324
where: short stacking energy: -24.290
Base-Backbone interact. energy: -1.035
local terms energy: -31.600372
where:
bonds (distance) C4'-P energy: -6.098
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -3.849
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: -6.282
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -96.121821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.121821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.195323 (E_RNA)
where:
Base-Base interactions energy: -61.454
where: short stacking energy: -23.498
Base-Backbone interact. energy: -0.902
local terms energy: -33.838741
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.128
flat angles C4'-P-C4' energy: -6.949
flat angles P-C4'-P energy: -3.986
tors. eta vs tors. theta energy: -7.574
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -100.015048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.015048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.015664 (E_RNA)
where:
Base-Base interactions energy: -65.789
where: short stacking energy: -24.685
Base-Backbone interact. energy: -0.280
local terms energy: -33.947121
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -5.042
flat angles C4'-P-C4' energy: -9.303
flat angles P-C4'-P energy: -6.199
tors. eta vs tors. theta energy: -6.081
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: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -93.695592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.695592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.749579 (E_RNA)
where:
Base-Base interactions energy: -63.404
where: short stacking energy: -21.183
Base-Backbone interact. energy: -0.138
local terms energy: -30.207028
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.317
flat angles P-C4'-P energy: -3.907
tors. eta vs tors. theta energy: -3.383
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: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -77.863463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.863463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.643773 (E_RNA)
where:
Base-Base interactions energy: -49.562
where: short stacking energy: -23.664
Base-Backbone interact. energy: -0.009
local terms energy: -29.072908
where:
bonds (distance) C4'-P energy: -2.649
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -6.781
flat angles P-C4'-P energy: -4.026
tors. eta vs tors. theta energy: -6.715
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -109.304800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.304800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.337226 (E_RNA)
where:
Base-Base interactions energy: -72.153
where: short stacking energy: -27.616
Base-Backbone interact. energy: -1.195
local terms energy: -35.989115
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -7.202
flat angles C4'-P-C4' energy: -8.512
flat angles P-C4'-P energy: -5.292
tors. eta vs tors. theta energy: -7.307
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -106.387186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.387186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.547578 (E_RNA)
where:
Base-Base interactions energy: -71.876
where: short stacking energy: -29.192
Base-Backbone interact. energy: -1.175
local terms energy: -33.496691
where:
bonds (distance) C4'-P energy: -7.369
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.074
flat angles P-C4'-P energy: -3.864
tors. eta vs tors. theta energy: -4.873
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -101.641847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.641847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.711654 (E_RNA)
where:
Base-Base interactions energy: -68.932
where: short stacking energy: -29.027
Base-Backbone interact. energy: -1.643
local terms energy: -31.137042
where:
bonds (distance) C4'-P energy: -4.836
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -7.038
flat angles P-C4'-P energy: -6.402
tors. eta vs tors. theta energy: -6.470
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -103.853183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.853183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.878660 (E_RNA)
where:
Base-Base interactions energy: -68.926
where: short stacking energy: -30.704
Base-Backbone interact. energy: -0.688
local terms energy: -34.265215
where:
bonds (distance) C4'-P energy: -2.376
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -9.191
flat angles P-C4'-P energy: -6.061
tors. eta vs tors. theta energy: -7.078
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: 3
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -99.236846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.236846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.265476 (E_RNA)
where:
Base-Base interactions energy: -63.237
where: short stacking energy: -25.680
Base-Backbone interact. energy: -0.885
local terms energy: -35.143491
where:
bonds (distance) C4'-P energy: -4.345
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.326
flat angles P-C4'-P energy: -5.652
tors. eta vs tors. theta energy: -9.417
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: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -100.969116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.969116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.992155 (E_RNA)
where:
Base-Base interactions energy: -63.697
where: short stacking energy: -25.317
Base-Backbone interact. energy: -0.003
local terms energy: -37.292213
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.816
flat angles P-C4'-P energy: -5.096
tors. eta vs tors. theta energy: -7.020
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -95.102667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.102667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.345806 (E_RNA)
where:
Base-Base interactions energy: -60.242
where: short stacking energy: -23.767
Base-Backbone interact. energy: 0.009
local terms energy: -35.112481
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -8.357
flat angles C4'-P-C4' energy: -5.788
flat angles P-C4'-P energy: -5.448
tors. eta vs tors. theta energy: -6.822
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -95.675643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.675643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.694454 (E_RNA)
where:
Base-Base interactions energy: -66.863
where: short stacking energy: -28.768
Base-Backbone interact. energy: -1.288
local terms energy: -27.543087
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -6.195
flat angles C4'-P-C4' energy: -6.479
flat angles P-C4'-P energy: -1.700
tors. eta vs tors. theta energy: -4.986
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: 9, replica: 5
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -97.482572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.482572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.485837 (E_RNA)
where:
Base-Base interactions energy: -65.029
where: short stacking energy: -24.818
Base-Backbone interact. energy: -2.200
local terms energy: -30.257190
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -5.343
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -4.149
tors. eta vs tors. theta energy: -5.762
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: 72
Temperature: 1.350000
Total energy: -86.211453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.211453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.243624 (E_RNA)
where:
Base-Base interactions energy: -59.492
where: short stacking energy: -21.444
Base-Backbone interact. energy: -0.514
local terms energy: -26.237173
where:
bonds (distance) C4'-P energy: -7.562
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -0.472
flat angles P-C4'-P energy: -3.488
tors. eta vs tors. theta energy: -6.576
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -107.525544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.527250 (E_RNA)
where:
Base-Base interactions energy: -70.796
where: short stacking energy: -30.818
Base-Backbone interact. energy: -0.918
local terms energy: -35.812628
where:
bonds (distance) C4'-P energy: -6.314
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.629
flat angles P-C4'-P energy: -5.493
tors. eta vs tors. theta energy: -7.500
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -107.040067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.040067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.040067 (E_RNA)
where:
Base-Base interactions energy: -71.785
where: short stacking energy: -31.530
Base-Backbone interact. energy: -0.942
local terms energy: -34.312747
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -5.307
flat angles P-C4'-P energy: -5.578
tors. eta vs tors. theta energy: -7.009
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -103.747934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.747934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.828654 (E_RNA)
where:
Base-Base interactions energy: -70.986
where: short stacking energy: -30.133
Base-Backbone interact. energy: -2.039
local terms energy: -30.803501
where:
bonds (distance) C4'-P energy: -4.300
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -6.485
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -5.429
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -104.792722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.792722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.858718 (E_RNA)
where:
Base-Base interactions energy: -66.643
where: short stacking energy: -24.714
Base-Backbone interact. energy: -0.004
local terms energy: -38.211495
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -8.339
flat angles P-C4'-P energy: -5.519
tors. eta vs tors. theta energy: -8.590
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -103.599063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.599063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.605043 (E_RNA)
where:
Base-Base interactions energy: -69.823
where: short stacking energy: -29.638
Base-Backbone interact. energy: -0.696
local terms energy: -33.085673
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -8.302
flat angles C4'-P-C4' energy: -4.191
flat angles P-C4'-P energy: -6.428
tors. eta vs tors. theta energy: -7.189
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -97.025648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.060079 (E_RNA)
where:
Base-Base interactions energy: -65.690
where: short stacking energy: -30.762
Base-Backbone interact. energy: -0.001
local terms energy: -31.368822
where:
bonds (distance) C4'-P energy: -8.019
bonds (distance) P-C4' energy: -8.339
flat angles C4'-P-C4' energy: -5.541
flat angles P-C4'-P energy: -1.457
tors. eta vs tors. theta energy: -8.013
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -96.616718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.616718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.699602 (E_RNA)
where:
Base-Base interactions energy: -64.822
where: short stacking energy: -27.677
Base-Backbone interact. energy: -1.499
local terms energy: -30.378818
where:
bonds (distance) C4'-P energy: -3.784
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -6.937
flat angles P-C4'-P energy: -5.994
tors. eta vs tors. theta energy: -6.356
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -93.785968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.785968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.826781 (E_RNA)
where:
Base-Base interactions energy: -59.929
where: short stacking energy: -25.200
Base-Backbone interact. energy: -1.645
local terms energy: -32.252745
where:
bonds (distance) C4'-P energy: -5.447
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.611
flat angles P-C4'-P energy: -2.085
tors. eta vs tors. theta energy: -8.236
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: 9, replica: 7
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -89.002126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.002126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.303015 (E_RNA)
where:
Base-Base interactions energy: -59.127
where: short stacking energy: -22.776
Base-Backbone interact. energy: -0.850
local terms energy: -29.325854
where:
bonds (distance) C4'-P energy: -4.313
bonds (distance) P-C4' energy: -7.656
flat angles C4'-P-C4' energy: -7.678
flat angles P-C4'-P energy: -5.373
tors. eta vs tors. theta energy: -4.306
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -84.303306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.303306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.362156 (E_RNA)
where:
Base-Base interactions energy: -60.729
where: short stacking energy: -24.696
Base-Backbone interact. energy: -0.010
local terms energy: -23.622456
where:
bonds (distance) C4'-P energy: -0.874
bonds (distance) P-C4' energy: -6.318
flat angles C4'-P-C4' energy: -5.905
flat angles P-C4'-P energy: -4.881
tors. eta vs tors. theta energy: -5.644
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: 74
Temperature: 0.900000
Total energy: -107.906077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.906077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.906077 (E_RNA)
where:
Base-Base interactions energy: -70.014
where: short stacking energy: -31.134
Base-Backbone interact. energy: -1.357
local terms energy: -36.535378
where:
bonds (distance) C4'-P energy: -8.006
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.855
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -5.749
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: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -106.806191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.806191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.902146 (E_RNA)
where:
Base-Base interactions energy: -72.003
where: short stacking energy: -30.768
Base-Backbone interact. energy: -0.750
local terms energy: -34.149620
where:
bonds (distance) C4'-P energy: -4.980
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -6.912
flat angles P-C4'-P energy: -5.895
tors. eta vs tors. theta energy: -6.552
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -108.705907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.705907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.722491 (E_RNA)
where:
Base-Base interactions energy: -69.507
where: short stacking energy: -30.241
Base-Backbone interact. energy: -1.262
local terms energy: -37.952704
where:
bonds (distance) C4'-P energy: -6.595
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.823
flat angles P-C4'-P energy: -6.772
tors. eta vs tors. theta energy: -8.437
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -107.033146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.033146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.103460 (E_RNA)
where:
Base-Base interactions energy: -70.390
where: short stacking energy: -30.624
Base-Backbone interact. energy: -2.275
local terms energy: -34.438351
where:
bonds (distance) C4'-P energy: -7.784
bonds (distance) P-C4' energy: -5.864
flat angles C4'-P-C4' energy: -8.087
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: -7.648
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -99.895415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.959025 (E_RNA)
where:
Base-Base interactions energy: -69.822
where: short stacking energy: -27.222
Base-Backbone interact. energy: -0.485
local terms energy: -29.652693
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -4.963
flat angles C4'-P-C4' energy: -5.719
flat angles P-C4'-P energy: -3.308
tors. eta vs tors. theta energy: -7.027
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -101.960383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.960383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.960383 (E_RNA)
where:
Base-Base interactions energy: -68.332
where: short stacking energy: -23.833
Base-Backbone interact. energy: -1.081
local terms energy: -32.547407
where:
bonds (distance) C4'-P energy: -6.016
bonds (distance) P-C4' energy: -7.514
flat angles C4'-P-C4' energy: -8.869
flat angles P-C4'-P energy: -2.167
tors. eta vs tors. theta energy: -7.982
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: 7, replica: 5
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -96.488939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.488939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.684801 (E_RNA)
where:
Base-Base interactions energy: -65.183
where: short stacking energy: -29.598
Base-Backbone interact. energy: -2.169
local terms energy: -29.332749
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -5.929
flat angles C4'-P-C4' energy: -5.138
flat angles P-C4'-P energy: -1.734
tors. eta vs tors. theta energy: -7.602
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -95.790761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.790761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.995069 (E_RNA)
where:
Base-Base interactions energy: -63.231
where: short stacking energy: -27.014
Base-Backbone interact. energy: 0.432
local terms energy: -33.195927
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -6.612
flat angles P-C4'-P energy: -4.595
tors. eta vs tors. theta energy: -7.799
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -93.192614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.192614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.525233 (E_RNA)
where:
Base-Base interactions energy: -60.441
where: short stacking energy: -26.768
Base-Backbone interact. energy: -1.149
local terms energy: -31.935529
where:
bonds (distance) C4'-P energy: -3.436
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -8.328
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: -5.572
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -94.388565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.388565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.388565 (E_RNA)
where:
Base-Base interactions energy: -57.975
where: short stacking energy: -18.661
Base-Backbone interact. energy: 0.240
local terms energy: -36.653153
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -8.267
flat angles C4'-P-C4' energy: -8.007
flat angles P-C4'-P energy: -6.388
tors. eta vs tors. theta energy: -5.703
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -106.845022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.845022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.856899 (E_RNA)
where:
Base-Base interactions energy: -72.062
where: short stacking energy: -30.456
Base-Backbone interact. energy: -0.511
local terms energy: -34.283073
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -8.330
flat angles P-C4'-P energy: -3.835
tors. eta vs tors. theta energy: -6.915
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -104.360045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.360045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.389692 (E_RNA)
where:
Base-Base interactions energy: -69.421
where: short stacking energy: -28.338
Base-Backbone interact. energy: -1.264
local terms energy: -33.704673
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -7.483
flat angles C4'-P-C4' energy: -6.451
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -5.520
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: -101.650741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.650741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.650940 (E_RNA)
where:
Base-Base interactions energy: -67.353
where: short stacking energy: -26.681
Base-Backbone interact. energy: -0.394
local terms energy: -33.903992
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -6.255
flat angles P-C4'-P energy: -3.654
tors. eta vs tors. theta energy: -7.783
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -101.593022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.593022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.621980 (E_RNA)
where:
Base-Base interactions energy: -66.967
where: short stacking energy: -28.416
Base-Backbone interact. energy: -0.216
local terms energy: -34.438974
where:
bonds (distance) C4'-P energy: -7.331
bonds (distance) P-C4' energy: -7.101
flat angles C4'-P-C4' energy: -7.588
flat angles P-C4'-P energy: -5.475
tors. eta vs tors. theta energy: -6.943
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -99.482321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.532343 (E_RNA)
where:
Base-Base interactions energy: -68.129
where: short stacking energy: -26.393
Base-Backbone interact. energy: -0.000
local terms energy: -31.402914
where:
bonds (distance) C4'-P energy: -5.544
bonds (distance) P-C4' energy: -6.294
flat angles C4'-P-C4' energy: -7.567
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -7.488
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: 5
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -102.407036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.407036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.451457 (E_RNA)
where:
Base-Base interactions energy: -64.977
where: short stacking energy: -27.282
Base-Backbone interact. energy: -0.823
local terms energy: -36.651824
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -8.440
flat angles P-C4'-P energy: -5.571
tors. eta vs tors. theta energy: -6.245
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -102.754174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.754174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.781132 (E_RNA)
where:
Base-Base interactions energy: -68.928
where: short stacking energy: -28.385
Base-Backbone interact. energy: -1.959
local terms energy: -31.893992
where:
bonds (distance) C4'-P energy: -6.565
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -4.780
flat angles P-C4'-P energy: -6.166
tors. eta vs tors. theta energy: -5.771
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -90.106635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.106635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.159985 (E_RNA)
where:
Base-Base interactions energy: -62.337
where: short stacking energy: -22.681
Base-Backbone interact. energy: -0.863
local terms energy: -26.959733
where:
bonds (distance) C4'-P energy: -5.767
bonds (distance) P-C4' energy: -8.784
flat angles C4'-P-C4' energy: -6.775
flat angles P-C4'-P energy: -2.028
tors. eta vs tors. theta energy: -3.607
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: 9, replica: 10
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -89.024561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.024561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.032177 (E_RNA)
where:
Base-Base interactions energy: -57.098
where: short stacking energy: -22.914
Base-Backbone interact. energy: -0.292
local terms energy: -31.642244
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -6.766
flat angles P-C4'-P energy: -3.573
tors. eta vs tors. theta energy: -6.554
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: 10, replica: 7
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -90.427083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.427083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.427083 (E_RNA)
where:
Base-Base interactions energy: -62.791
where: short stacking energy: -20.030
Base-Backbone interact. energy: -0.517
local terms energy: -27.119298
where:
bonds (distance) C4'-P energy: -4.318
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -6.314
flat angles P-C4'-P energy: -3.298
tors. eta vs tors. theta energy: -5.596
Dist. restrs. and SS energy: 0.000 (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: 76
Temperature: 0.900000
Total energy: -107.408710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.448193 (E_RNA)
where:
Base-Base interactions energy: -69.245
where: short stacking energy: -29.276
Base-Backbone interact. energy: -0.258
local terms energy: -37.944832
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.288
flat angles P-C4'-P energy: -6.598
tors. eta vs tors. theta energy: -7.449
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -105.810490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.810490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.848951 (E_RNA)
where:
Base-Base interactions energy: -67.805
where: short stacking energy: -26.327
Base-Backbone interact. energy: -0.911
local terms energy: -37.132722
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.236
flat angles P-C4'-P energy: -4.319
tors. eta vs tors. theta energy: -7.384
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -100.919374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.919374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.982365 (E_RNA)
where:
Base-Base interactions energy: -63.813
where: short stacking energy: -30.650
Base-Backbone interact. energy: -0.239
local terms energy: -36.930831
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -7.164
flat angles P-C4'-P energy: -7.379
tors. eta vs tors. theta energy: -6.641
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -100.391098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.391098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.430005 (E_RNA)
where:
Base-Base interactions energy: -70.166
where: short stacking energy: -31.654
Base-Backbone interact. energy: -0.574
local terms energy: -29.689819
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.051
flat angles C4'-P-C4' energy: -4.849
flat angles P-C4'-P energy: -2.661
tors. eta vs tors. theta energy: -7.604
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: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -103.621326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.621326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.634964 (E_RNA)
where:
Base-Base interactions energy: -67.389
where: short stacking energy: -26.877
Base-Backbone interact. energy: -1.056
local terms energy: -35.189993
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -8.658
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: -5.360
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: 8
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -97.808722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.808722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.940029 (E_RNA)
where:
Base-Base interactions energy: -64.505
where: short stacking energy: -24.995
Base-Backbone interact. energy: -1.237
local terms energy: -32.198402
where:
bonds (distance) C4'-P energy: -5.121
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.708
flat angles P-C4'-P energy: -4.539
tors. eta vs tors. theta energy: -6.190
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: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -101.504609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.504609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.518578 (E_RNA)
where:
Base-Base interactions energy: -65.786
where: short stacking energy: -26.022
Base-Backbone interact. energy: -0.516
local terms energy: -35.216376
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -4.312
tors. eta vs tors. theta energy: -7.769
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -99.392581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.513113 (E_RNA)
where:
Base-Base interactions energy: -63.620
where: short stacking energy: -24.374
Base-Backbone interact. energy: -0.000
local terms energy: -35.893107
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -7.865
flat angles C4'-P-C4' energy: -8.747
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -5.578
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -98.013700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.071256 (E_RNA)
where:
Base-Base interactions energy: -63.734
where: short stacking energy: -23.921
Base-Backbone interact. energy: -0.033
local terms energy: -34.304507
where:
bonds (distance) C4'-P energy: -5.879
bonds (distance) P-C4' energy: -7.389
flat angles C4'-P-C4' energy: -7.986
flat angles P-C4'-P energy: -3.094
tors. eta vs tors. theta energy: -9.957
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: 76
Temperature: 1.350000
Total energy: -95.182556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.286284 (E_RNA)
where:
Base-Base interactions energy: -64.471
where: short stacking energy: -28.075
Base-Backbone interact. energy: -1.466
local terms energy: -29.349298
where:
bonds (distance) C4'-P energy: -3.473
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -3.966
flat angles P-C4'-P energy: -4.642
tors. eta vs tors. theta energy: -8.150
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -110.383169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.393766 (E_RNA)
where:
Base-Base interactions energy: -71.751
where: short stacking energy: -30.394
Base-Backbone interact. energy: -0.511
local terms energy: -38.132380
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -8.097
flat angles C4'-P-C4' energy: -8.513
flat angles P-C4'-P energy: -4.551
tors. eta vs tors. theta energy: -9.056
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: 2
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -104.551213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.551213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.552993 (E_RNA)
where:
Base-Base interactions energy: -68.604
where: short stacking energy: -24.256
Base-Backbone interact. energy: -0.076
local terms energy: -35.872933
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -7.183
flat angles C4'-P-C4' energy: -8.166
flat angles P-C4'-P energy: -4.360
tors. eta vs tors. theta energy: -8.815
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -106.186193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.186193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.368861 (E_RNA)
where:
Base-Base interactions energy: -69.055
where: short stacking energy: -28.013
Base-Backbone interact. energy: -0.964
local terms energy: -36.349770
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -6.512
flat angles P-C4'-P energy: -5.017
tors. eta vs tors. theta energy: -7.311
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -102.821739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.821739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.875920 (E_RNA)
where:
Base-Base interactions energy: -65.975
where: short stacking energy: -27.335
Base-Backbone interact. energy: -0.000
local terms energy: -36.900433
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.904
flat angles P-C4'-P energy: -5.738
tors. eta vs tors. theta energy: -7.038
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -99.968789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.968789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.968789 (E_RNA)
where:
Base-Base interactions energy: -65.512
where: short stacking energy: -25.191
Base-Backbone interact. energy: -0.394
local terms energy: -34.062529
where:
bonds (distance) C4'-P energy: -7.030
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -6.550
flat angles P-C4'-P energy: -5.827
tors. eta vs tors. theta energy: -6.295
Dist. restrs. and SS energy: 0.000 (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: 77
Temperature: 1.150000
Total energy: -102.904347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.904347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.426669 (E_RNA)
where:
Base-Base interactions energy: -64.421
where: short stacking energy: -27.797
Base-Backbone interact. energy: -1.586
local terms energy: -37.418900
where:
bonds (distance) C4'-P energy: -6.707
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -8.721
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -7.842
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -95.988612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.988612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.044252 (E_RNA)
where:
Base-Base interactions energy: -60.639
where: short stacking energy: -23.741
Base-Backbone interact. energy: -0.005
local terms energy: -35.400965
where:
bonds (distance) C4'-P energy: -6.860
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -8.678
flat angles P-C4'-P energy: -2.481
tors. eta vs tors. theta energy: -8.997
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -93.995347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.995347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.006250 (E_RNA)
where:
Base-Base interactions energy: -57.514
where: short stacking energy: -21.047
Base-Backbone interact. energy: -1.530
local terms energy: -34.961607
where:
bonds (distance) C4'-P energy: -6.499
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -6.696
flat angles P-C4'-P energy: -5.874
tors. eta vs tors. theta energy: -7.038
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: 9, replica: 6
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -95.004709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.057812 (E_RNA)
where:
Base-Base interactions energy: -63.573
where: short stacking energy: -25.485
Base-Backbone interact. energy: -0.264
local terms energy: -31.220789
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -7.538
flat angles C4'-P-C4' energy: -7.523
flat angles P-C4'-P energy: -0.583
tors. eta vs tors. theta energy: -7.191
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: 10, replica: 10
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -91.229054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.229054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.260986 (E_RNA)
where:
Base-Base interactions energy: -60.284
where: short stacking energy: -23.691
Base-Backbone interact. energy: -0.031
local terms energy: -30.946275
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -4.834
flat angles P-C4'-P energy: -3.423
tors. eta vs tors. theta energy: -6.613
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: 2
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -109.096471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.096471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.116372 (E_RNA)
where:
Base-Base interactions energy: -72.212
where: short stacking energy: -31.004
Base-Backbone interact. energy: -1.640
local terms energy: -35.264382
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -7.836
flat angles C4'-P-C4' energy: -5.859
flat angles P-C4'-P energy: -6.013
tors. eta vs tors. theta energy: -8.225
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -105.831689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.831689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.856388 (E_RNA)
where:
Base-Base interactions energy: -71.556
where: short stacking energy: -28.550
Base-Backbone interact. energy: -0.001
local terms energy: -34.299469
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -7.309
flat angles C4'-P-C4' energy: -7.459
flat angles P-C4'-P energy: -7.478
tors. eta vs tors. theta energy: -5.620
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -107.288897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.310451 (E_RNA)
where:
Base-Base interactions energy: -69.983
where: short stacking energy: -28.458
Base-Backbone interact. energy: -0.194
local terms energy: -37.133874
where:
bonds (distance) C4'-P energy: -7.552
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.146
flat angles P-C4'-P energy: -4.863
tors. eta vs tors. theta energy: -7.678
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -109.001534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.001534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.049970 (E_RNA)
where:
Base-Base interactions energy: -70.693
where: short stacking energy: -30.657
Base-Backbone interact. energy: -1.338
local terms energy: -37.019546
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -7.699
flat angles P-C4'-P energy: -5.611
tors. eta vs tors. theta energy: -8.954
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -101.919190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.919190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.004523 (E_RNA)
where:
Base-Base interactions energy: -67.927
where: short stacking energy: -28.888
Base-Backbone interact. energy: -0.575
local terms energy: -33.503201
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -2.632
flat angles P-C4'-P energy: -6.423
tors. eta vs tors. theta energy: -8.054
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: 1
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -100.552859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.610370 (E_RNA)
where:
Base-Base interactions energy: -67.099
where: short stacking energy: -27.897
Base-Backbone interact. energy: -0.003
local terms energy: -33.509067
where:
bonds (distance) C4'-P energy: -7.214
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -8.129
flat angles P-C4'-P energy: -5.670
tors. eta vs tors. theta energy: -5.437
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -94.369707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.369707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.629610 (E_RNA)
where:
Base-Base interactions energy: -61.027
where: short stacking energy: -27.413
Base-Backbone interact. energy: -1.054
local terms energy: -32.548410
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -5.881
flat angles P-C4'-P energy: -4.193
tors. eta vs tors. theta energy: -7.176
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -87.058375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.058375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.236732 (E_RNA)
where:
Base-Base interactions energy: -58.253
where: short stacking energy: -27.198
Base-Backbone interact. energy: -0.714
local terms energy: -28.269668
where:
bonds (distance) C4'-P energy: -5.952
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -2.579
flat angles P-C4'-P energy: -4.944
tors. eta vs tors. theta energy: -7.462
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -95.229673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.229673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.240305 (E_RNA)
where:
Base-Base interactions energy: -68.735
where: short stacking energy: -27.329
Base-Backbone interact. energy: -0.087
local terms energy: -26.417641
where:
bonds (distance) C4'-P energy: -3.787
bonds (distance) P-C4' energy: -5.336
flat angles C4'-P-C4' energy: -5.934
flat angles P-C4'-P energy: -5.573
tors. eta vs tors. theta energy: -5.787
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: 10, replica: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -56.449683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -57.331947 (E_RNA)
where:
Base-Base interactions energy: -32.084
where: short stacking energy: -14.280
Base-Backbone interact. energy: -0.328
local terms energy: -24.920373
where:
bonds (distance) C4'-P energy: -3.460
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -6.984
flat angles P-C4'-P energy: -3.685
tors. eta vs tors. theta energy: -1.900
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -109.012952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.012952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.012952 (E_RNA)
where:
Base-Base interactions energy: -73.299
where: short stacking energy: -31.528
Base-Backbone interact. energy: -1.438
local terms energy: -34.276342
where:
bonds (distance) C4'-P energy: -7.199
bonds (distance) P-C4' energy: -7.910
flat angles C4'-P-C4' energy: -8.336
flat angles P-C4'-P energy: -3.487
tors. eta vs tors. theta energy: -7.345
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -109.617532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.617532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.739561 (E_RNA)
where:
Base-Base interactions energy: -71.806
where: short stacking energy: -27.424
Base-Backbone interact. energy: -1.100
local terms energy: -36.834330
where:
bonds (distance) C4'-P energy: -6.806
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -5.598
tors. eta vs tors. theta energy: -6.774
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -106.492711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.492711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.492711 (E_RNA)
where:
Base-Base interactions energy: -71.357
where: short stacking energy: -29.695
Base-Backbone interact. energy: -0.002
local terms energy: -35.133380
where:
bonds (distance) C4'-P energy: -6.457
bonds (distance) P-C4' energy: -5.861
flat angles C4'-P-C4' energy: -7.793
flat angles P-C4'-P energy: -5.752
tors. eta vs tors. theta energy: -9.271
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -102.385683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.385683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.387605 (E_RNA)
where:
Base-Base interactions energy: -69.363
where: short stacking energy: -27.843
Base-Backbone interact. energy: -0.295
local terms energy: -32.730173
where:
bonds (distance) C4'-P energy: -7.323
bonds (distance) P-C4' energy: -4.051
flat angles C4'-P-C4' energy: -5.946
flat angles P-C4'-P energy: -7.296
tors. eta vs tors. theta energy: -8.114
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: 9
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -101.589326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.589326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.636124 (E_RNA)
where:
Base-Base interactions energy: -64.258
where: short stacking energy: -25.939
Base-Backbone interact. energy: -0.870
local terms energy: -36.508164
where:
bonds (distance) C4'-P energy: -7.028
bonds (distance) P-C4' energy: -9.334
flat angles C4'-P-C4' energy: -7.259
flat angles P-C4'-P energy: -6.677
tors. eta vs tors. theta energy: -6.210
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: 7
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -103.679804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.679804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.854671 (E_RNA)
where:
Base-Base interactions energy: -67.642
where: short stacking energy: -30.676
Base-Backbone interact. energy: -1.934
local terms energy: -34.278709
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -7.425
flat angles C4'-P-C4' energy: -5.446
flat angles P-C4'-P energy: -4.700
tors. eta vs tors. theta energy: -8.614
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -98.279961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.279961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.279961 (E_RNA)
where:
Base-Base interactions energy: -64.519
where: short stacking energy: -29.012
Base-Backbone interact. energy: -0.443
local terms energy: -33.317724
where:
bonds (distance) C4'-P energy: -6.967
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.132
flat angles P-C4'-P energy: -3.689
tors. eta vs tors. theta energy: -5.636
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -96.486589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.486589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.486589 (E_RNA)
where:
Base-Base interactions energy: -62.467
where: short stacking energy: -23.131
Base-Backbone interact. energy: -0.516
local terms energy: -33.503506
where:
bonds (distance) C4'-P energy: -5.167
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.768
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -6.163
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: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -95.411647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.411647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.674040 (E_RNA)
where:
Base-Base interactions energy: -59.076
where: short stacking energy: -27.270
Base-Backbone interact. energy: -0.001
local terms energy: -36.597600
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -8.254
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -7.220
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: 10, replica: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -88.658082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.658082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.017086 (E_RNA)
where:
Base-Base interactions energy: -59.367
where: short stacking energy: -27.954
Base-Backbone interact. energy: -0.060
local terms energy: -29.589452
where:
bonds (distance) C4'-P energy: -2.901
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -5.853
flat angles P-C4'-P energy: -4.196
tors. eta vs tors. theta energy: -8.007
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: 2
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -109.445052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.459617 (E_RNA)
where:
Base-Base interactions energy: -73.418
where: short stacking energy: -31.536
Base-Backbone interact. energy: -0.054
local terms energy: -35.987011
where:
bonds (distance) C4'-P energy: -6.591
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -8.127
flat angles P-C4'-P energy: -4.898
tors. eta vs tors. theta energy: -7.044
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: 5
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -107.555204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.555204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.557220 (E_RNA)
where:
Base-Base interactions energy: -69.293
where: short stacking energy: -29.219
Base-Backbone interact. energy: -1.359
local terms energy: -36.904990
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.106
flat angles P-C4'-P energy: -6.347
tors. eta vs tors. theta energy: -5.057
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -106.571481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.571481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.691509 (E_RNA)
where:
Base-Base interactions energy: -69.923
where: short stacking energy: -29.036
Base-Backbone interact. energy: -0.855
local terms energy: -35.913777
where:
bonds (distance) C4'-P energy: -6.057
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -6.189
flat angles P-C4'-P energy: -6.908
tors. eta vs tors. theta energy: -8.803
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -102.773076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.773076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.794873 (E_RNA)
where:
Base-Base interactions energy: -65.979
where: short stacking energy: -25.839
Base-Backbone interact. energy: -0.772
local terms energy: -36.044176
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -7.604
flat angles P-C4'-P energy: -3.890
tors. eta vs tors. theta energy: -8.522
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: 7
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -102.523571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.640493 (E_RNA)
where:
Base-Base interactions energy: -67.511
where: short stacking energy: -27.713
Base-Backbone interact. energy: -0.341
local terms energy: -34.788736
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -7.391
flat angles P-C4'-P energy: -3.020
tors. eta vs tors. theta energy: -8.631
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -99.534375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.534375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.791487 (E_RNA)
where:
Base-Base interactions energy: -67.243
where: short stacking energy: -28.411
Base-Backbone interact. energy: -0.149
local terms energy: -32.399722
where:
bonds (distance) C4'-P energy: -3.398
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.486
flat angles P-C4'-P energy: -5.454
tors. eta vs tors. theta energy: -7.505
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -90.272062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.272062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.414093 (E_RNA)
where:
Base-Base interactions energy: -58.112
where: short stacking energy: -24.479
Base-Backbone interact. energy: -0.012
local terms energy: -32.289974
where:
bonds (distance) C4'-P energy: -4.657
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -8.015
flat angles P-C4'-P energy: -4.536
tors. eta vs tors. theta energy: -6.202
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -92.622608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.622608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.696568 (E_RNA)
where:
Base-Base interactions energy: -59.209
where: short stacking energy: -24.121
Base-Backbone interact. energy: -0.268
local terms energy: -33.219994
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -8.199
flat angles C4'-P-C4' energy: -5.413
flat angles P-C4'-P energy: -6.782
tors. eta vs tors. theta energy: -4.331
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: 6
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -98.530084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.530084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.625833 (E_RNA)
where:
Base-Base interactions energy: -69.512
where: short stacking energy: -25.627
Base-Backbone interact. energy: -0.000
local terms energy: -29.113271
where:
bonds (distance) C4'-P energy: -6.495
bonds (distance) P-C4' energy: -6.378
flat angles C4'-P-C4' energy: -6.634
flat angles P-C4'-P energy: -4.307
tors. eta vs tors. theta energy: -5.299
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: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -85.904838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.904838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.940605 (E_RNA)
where:
Base-Base interactions energy: -60.532
where: short stacking energy: -24.324
Base-Backbone interact. energy: 2.623
local terms energy: -28.032145
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -2.929
flat angles C4'-P-C4' energy: -8.878
flat angles P-C4'-P energy: -3.901
tors. eta vs tors. theta energy: -4.933
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -108.062805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.062805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.062805 (E_RNA)
where:
Base-Base interactions energy: -70.834
where: short stacking energy: -30.665
Base-Backbone interact. energy: -0.000
local terms energy: -37.228365
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -8.486
flat angles P-C4'-P energy: -5.443
tors. eta vs tors. theta energy: -7.117
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -108.652583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.652583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.665288 (E_RNA)
where:
Base-Base interactions energy: -71.504
where: short stacking energy: -28.040
Base-Backbone interact. energy: -0.044
local terms energy: -37.117743
where:
bonds (distance) C4'-P energy: -6.529
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -6.139
flat angles P-C4'-P energy: -6.319
tors. eta vs tors. theta energy: -9.297
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -108.586874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.586874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.645262 (E_RNA)
where:
Base-Base interactions energy: -72.290
where: short stacking energy: -31.166
Base-Backbone interact. energy: -1.254
local terms energy: -35.101709
where:
bonds (distance) C4'-P energy: -6.056
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -9.301
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -105.305845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.305845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.305845 (E_RNA)
where:
Base-Base interactions energy: -68.904
where: short stacking energy: -29.007
Base-Backbone interact. energy: -1.300
local terms energy: -35.102500
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -4.755
flat angles P-C4'-P energy: -6.472
tors. eta vs tors. theta energy: -7.158
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -102.680909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.680909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.680909 (E_RNA)
where:
Base-Base interactions energy: -67.349
where: short stacking energy: -25.948
Base-Backbone interact. energy: -0.717
local terms energy: -34.615276
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -8.650
flat angles C4'-P-C4' energy: -8.918
flat angles P-C4'-P energy: -1.748
tors. eta vs tors. theta energy: -7.669
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: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -98.399094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.399094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.451644 (E_RNA)
where:
Base-Base interactions energy: -65.736
where: short stacking energy: -23.784
Base-Backbone interact. energy: -1.526
local terms energy: -31.189869
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -4.452
flat angles C4'-P-C4' energy: -6.107
flat angles P-C4'-P energy: -6.094
tors. eta vs tors. theta energy: -7.242
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: 9
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -102.273817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.291518 (E_RNA)
where:
Base-Base interactions energy: -66.433
where: short stacking energy: -27.902
Base-Backbone interact. energy: -0.935
local terms energy: -34.923266
where:
bonds (distance) C4'-P energy: -6.388
bonds (distance) P-C4' energy: -5.723
flat angles C4'-P-C4' energy: -7.464
flat angles P-C4'-P energy: -7.426
tors. eta vs tors. theta energy: -7.922
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: 6
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -95.560492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.560492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.560492 (E_RNA)
where:
Base-Base interactions energy: -63.767
where: short stacking energy: -24.850
Base-Backbone interact. energy: -0.305
local terms energy: -31.488348
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -6.435
flat angles C4'-P-C4' energy: -6.664
flat angles P-C4'-P energy: -5.950
tors. eta vs tors. theta energy: -4.329
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -87.653733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.708388 (E_RNA)
where:
Base-Base interactions energy: -57.190
where: short stacking energy: -22.474
Base-Backbone interact. energy: -0.003
local terms energy: -30.515447
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -8.153
flat angles C4'-P-C4' energy: -3.988
flat angles P-C4'-P energy: -6.089
tors. eta vs tors. theta energy: -4.831
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: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -92.925959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.925959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.942770 (E_RNA)
where:
Base-Base interactions energy: -61.095
where: short stacking energy: -19.855
Base-Backbone interact. energy: 0.034
local terms energy: -31.881938
where:
bonds (distance) C4'-P energy: -6.823
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -7.912
flat angles P-C4'-P energy: -4.490
tors. eta vs tors. theta energy: -4.870
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -106.630976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.630976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.646318 (E_RNA)
where:
Base-Base interactions energy: -69.848
where: short stacking energy: -25.344
Base-Backbone interact. energy: -0.366
local terms energy: -36.432215
where:
bonds (distance) C4'-P energy: -6.736
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.477
flat angles P-C4'-P energy: -5.174
tors. eta vs tors. theta energy: -7.722
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: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -102.911786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.911786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.986390 (E_RNA)
where:
Base-Base interactions energy: -67.765
where: short stacking energy: -26.427
Base-Backbone interact. energy: -0.037
local terms energy: -35.184608
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -7.750
flat angles P-C4'-P energy: -4.320
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -99.775613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.775613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.861905 (E_RNA)
where:
Base-Base interactions energy: -65.773
where: short stacking energy: -22.912
Base-Backbone interact. energy: -1.000
local terms energy: -33.088645
where:
bonds (distance) C4'-P energy: -6.222
bonds (distance) P-C4' energy: -7.037
flat angles C4'-P-C4' energy: -7.764
flat angles P-C4'-P energy: -6.394
tors. eta vs tors. theta energy: -5.672
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -100.718263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.718263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.793159 (E_RNA)
where:
Base-Base interactions energy: -66.846
where: short stacking energy: -31.315
Base-Backbone interact. energy: 0.475
local terms energy: -34.422308
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -8.069
flat angles C4'-P-C4' energy: -7.959
flat angles P-C4'-P energy: -6.044
tors. eta vs tors. theta energy: -5.943
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -102.139750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.139750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.141266 (E_RNA)
where:
Base-Base interactions energy: -69.542
where: short stacking energy: -34.767
Base-Backbone interact. energy: -0.000
local terms energy: -32.599227
where:
bonds (distance) C4'-P energy: -6.110
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -6.026
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -5.417
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -103.744984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.763317 (E_RNA)
where:
Base-Base interactions energy: -69.184
where: short stacking energy: -24.098
Base-Backbone interact. energy: -1.244
local terms energy: -33.335441
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.192
flat angles P-C4'-P energy: -4.633
tors. eta vs tors. theta energy: -4.413
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -100.143959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.241059 (E_RNA)
where:
Base-Base interactions energy: -66.326
where: short stacking energy: -28.154
Base-Backbone interact. energy: -0.387
local terms energy: -33.527165
where:
bonds (distance) C4'-P energy: -7.087
bonds (distance) P-C4' energy: -6.696
flat angles C4'-P-C4' energy: -7.596
flat angles P-C4'-P energy: -5.507
tors. eta vs tors. theta energy: -6.641
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -96.268941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.268941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.268941 (E_RNA)
where:
Base-Base interactions energy: -68.255
where: short stacking energy: -24.377
Base-Backbone interact. energy: -1.493
local terms energy: -26.520692
where:
bonds (distance) C4'-P energy: -6.297
bonds (distance) P-C4' energy: -6.224
flat angles C4'-P-C4' energy: -3.554
flat angles P-C4'-P energy: -4.357
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: 9, replica: 1
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -89.605487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.605487 (E_RNA)
where:
Base-Base interactions energy: -61.945
where: short stacking energy: -21.441
Base-Backbone interact. energy: -0.490
local terms energy: -27.170356
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -5.560
flat angles C4'-P-C4' energy: -7.315
flat angles P-C4'-P energy: -3.130
tors. eta vs tors. theta energy: -4.058
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -67.293337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.293337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -70.576260 (E_RNA)
where:
Base-Base interactions energy: -45.418
where: short stacking energy: -19.336
Base-Backbone interact. energy: -0.036
local terms energy: -25.122854
where:
bonds (distance) C4'-P energy: -6.015
bonds (distance) P-C4' energy: -5.870
flat angles C4'-P-C4' energy: -7.650
flat angles P-C4'-P energy: -2.494
tors. eta vs tors. theta energy: -3.094
Dist. restrs. and SS energy: 3.283 (S_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: 83
Temperature: 0.900000
Total energy: -110.685767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.685767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.685767 (E_RNA)
where:
Base-Base interactions energy: -71.705
where: short stacking energy: -31.910
Base-Backbone interact. energy: -1.089
local terms energy: -37.891774
where:
bonds (distance) C4'-P energy: -6.483
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.089
flat angles P-C4'-P energy: -6.616
tors. eta vs tors. theta energy: -8.832
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -107.460324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.460324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.468664 (E_RNA)
where:
Base-Base interactions energy: -70.394
where: short stacking energy: -28.595
Base-Backbone interact. energy: -0.615
local terms energy: -36.459908
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -9.625
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: -5.510
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -105.513683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.513683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.513683 (E_RNA)
where:
Base-Base interactions energy: -72.309
where: short stacking energy: -28.277
Base-Backbone interact. energy: -0.001
local terms energy: -33.203055
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -6.373
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -5.867
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -100.391189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.391189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.421490 (E_RNA)
where:
Base-Base interactions energy: -64.747
where: short stacking energy: -22.836
Base-Backbone interact. energy: -0.053
local terms energy: -35.621184
where:
bonds (distance) C4'-P energy: -7.506
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.727
flat angles P-C4'-P energy: -2.773
tors. eta vs tors. theta energy: -8.211
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -97.344069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.344069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.344069 (E_RNA)
where:
Base-Base interactions energy: -69.522
where: short stacking energy: -27.988
Base-Backbone interact. energy: -0.002
local terms energy: -27.820134
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -3.299
flat angles C4'-P-C4' energy: -7.166
flat angles P-C4'-P energy: -2.340
tors. eta vs tors. theta energy: -7.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -100.521078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.591761 (E_RNA)
where:
Base-Base interactions energy: -65.683
where: short stacking energy: -29.009
Base-Backbone interact. energy: -0.637
local terms energy: -34.271628
where:
bonds (distance) C4'-P energy: -4.674
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.130
flat angles P-C4'-P energy: -4.569
tors. eta vs tors. theta energy: -8.494
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -98.899160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.899160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.919143 (E_RNA)
where:
Base-Base interactions energy: -67.820
where: short stacking energy: -28.353
Base-Backbone interact. energy: -0.243
local terms energy: -30.856058
where:
bonds (distance) C4'-P energy: -6.111
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -6.502
flat angles P-C4'-P energy: -2.544
tors. eta vs tors. theta energy: -9.480
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -96.153080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.153080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.249789 (E_RNA)
where:
Base-Base interactions energy: -61.501
where: short stacking energy: -23.679
Base-Backbone interact. energy: -0.862
local terms energy: -33.886368
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -6.801
flat angles C4'-P-C4' energy: -6.420
flat angles P-C4'-P energy: -6.687
tors. eta vs tors. theta energy: -6.071
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: 1
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -91.869926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.869926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.031308 (E_RNA)
where:
Base-Base interactions energy: -59.285
where: short stacking energy: -22.138
Base-Backbone interact. energy: -0.043
local terms energy: -32.703183
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -6.901
flat angles P-C4'-P energy: -4.858
tors. eta vs tors. theta energy: -4.279
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: 10, replica: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -87.601908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.601908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.607444 (E_RNA)
where:
Base-Base interactions energy: -58.064
where: short stacking energy: -20.463
Base-Backbone interact. energy: 0.015
local terms energy: -29.558027
where:
bonds (distance) C4'-P energy: -4.991
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -3.668
flat angles P-C4'-P energy: -4.908
tors. eta vs tors. theta energy: -8.010
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: 84
Temperature: 0.900000
Total energy: -104.601717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.601717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.601717 (E_RNA)
where:
Base-Base interactions energy: -71.546
where: short stacking energy: -28.000
Base-Backbone interact. energy: -0.456
local terms energy: -32.599520
where:
bonds (distance) C4'-P energy: -7.144
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -7.033
flat angles P-C4'-P energy: -1.794
tors. eta vs tors. theta energy: -9.270
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -106.695975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.846619 (E_RNA)
where:
Base-Base interactions energy: -72.107
where: short stacking energy: -32.292
Base-Backbone interact. energy: -1.198
local terms energy: -33.542011
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -5.657
flat angles P-C4'-P energy: -5.216
tors. eta vs tors. theta energy: -8.167
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: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -103.717879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.717879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.776996 (E_RNA)
where:
Base-Base interactions energy: -71.942
where: short stacking energy: -30.009
Base-Backbone interact. energy: -0.288
local terms energy: -31.547484
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -3.353
flat angles C4'-P-C4' energy: -7.915
flat angles P-C4'-P energy: -4.231
tors. eta vs tors. theta energy: -7.947
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -100.129894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.136332 (E_RNA)
where:
Base-Base interactions energy: -66.645
where: short stacking energy: -26.259
Base-Backbone interact. energy: -0.454
local terms energy: -33.037234
where:
bonds (distance) C4'-P energy: -6.359
bonds (distance) P-C4' energy: -6.408
flat angles C4'-P-C4' energy: -8.031
flat angles P-C4'-P energy: -5.799
tors. eta vs tors. theta energy: -6.440
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: 3
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -100.671660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.671660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.687161 (E_RNA)
where:
Base-Base interactions energy: -66.819
where: short stacking energy: -26.879
Base-Backbone interact. energy: -0.111
local terms energy: -33.756588
where:
bonds (distance) C4'-P energy: -5.410
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.812
flat angles P-C4'-P energy: -4.891
tors. eta vs tors. theta energy: -7.981
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -103.797927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.797927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.811866 (E_RNA)
where:
Base-Base interactions energy: -69.922
where: short stacking energy: -29.204
Base-Backbone interact. energy: -0.000
local terms energy: -33.889977
where:
bonds (distance) C4'-P energy: -6.818
bonds (distance) P-C4' energy: -7.762
flat angles C4'-P-C4' energy: -6.506
flat angles P-C4'-P energy: -5.076
tors. eta vs tors. theta energy: -7.728
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: 9
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -97.380454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.380454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.420909 (E_RNA)
where:
Base-Base interactions energy: -63.089
where: short stacking energy: -25.552
Base-Backbone interact. energy: -1.110
local terms energy: -33.222314
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -8.007
flat angles C4'-P-C4' energy: -6.099
flat angles P-C4'-P energy: -6.263
tors. eta vs tors. theta energy: -5.290
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: 6
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -70.351143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.351143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -70.674628 (E_RNA)
where:
Base-Base interactions energy: -41.407
where: short stacking energy: -17.339
Base-Backbone interact. energy: -0.002
local terms energy: -29.265348
where:
bonds (distance) C4'-P energy: -7.576
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -5.525
flat angles P-C4'-P energy: -3.575
tors. eta vs tors. theta energy: -3.480
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -88.719626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.739430 (E_RNA)
where:
Base-Base interactions energy: -56.987
where: short stacking energy: -22.059
Base-Backbone interact. energy: -0.063
local terms energy: -31.689816
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -7.070
flat angles C4'-P-C4' energy: -7.879
flat angles P-C4'-P energy: -5.044
tors. eta vs tors. theta energy: -4.134
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: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -88.736997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.736997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.955785 (E_RNA)
where:
Base-Base interactions energy: -54.444
where: short stacking energy: -18.547
Base-Backbone interact. energy: 0.194
local terms energy: -34.706129
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -6.413
flat angles C4'-P-C4' energy: -7.395
flat angles P-C4'-P energy: -5.292
tors. eta vs tors. theta energy: -6.995
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -103.864760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.864760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.168060 (E_RNA)
where:
Base-Base interactions energy: -67.258
where: short stacking energy: -26.932
Base-Backbone interact. energy: -0.343
local terms energy: -36.567028
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -6.635
flat angles P-C4'-P energy: -7.960
tors. eta vs tors. theta energy: -7.154
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -106.197274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.197274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.232637 (E_RNA)
where:
Base-Base interactions energy: -70.646
where: short stacking energy: -29.124
Base-Backbone interact. energy: -0.002
local terms energy: -35.584548
where:
bonds (distance) C4'-P energy: -4.426
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -8.330
flat angles P-C4'-P energy: -6.293
tors. eta vs tors. theta energy: -7.408
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -103.967843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.967843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.000832 (E_RNA)
where:
Base-Base interactions energy: -66.865
where: short stacking energy: -27.443
Base-Backbone interact. energy: -0.199
local terms energy: -36.936340
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -8.668
flat angles P-C4'-P energy: -5.786
tors. eta vs tors. theta energy: -6.800
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: 3
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -101.016416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.016416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.047735 (E_RNA)
where:
Base-Base interactions energy: -66.481
where: short stacking energy: -23.569
Base-Backbone interact. energy: 0.414
local terms energy: -34.980700
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.711
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -4.453
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -99.170417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.170417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.220954 (E_RNA)
where:
Base-Base interactions energy: -63.035
where: short stacking energy: -28.531
Base-Backbone interact. energy: -0.324
local terms energy: -35.861674
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -8.235
flat angles P-C4'-P energy: -3.035
tors. eta vs tors. theta energy: -7.572
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -100.192532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.192532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.270875 (E_RNA)
where:
Base-Base interactions energy: -65.512
where: short stacking energy: -25.797
Base-Backbone interact. energy: -0.428
local terms energy: -34.331029
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -6.938
flat angles C4'-P-C4' energy: -7.366
flat angles P-C4'-P energy: -6.060
tors. eta vs tors. theta energy: -5.563
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: 5
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -97.555389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.555389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.932120 (E_RNA)
where:
Base-Base interactions energy: -67.850
where: short stacking energy: -30.371
Base-Backbone interact. energy: -1.227
local terms energy: -28.854770
where:
bonds (distance) C4'-P energy: -4.695
bonds (distance) P-C4' energy: -3.766
flat angles C4'-P-C4' energy: -6.603
flat angles P-C4'-P energy: -5.922
tors. eta vs tors. theta energy: -7.870
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -81.225560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.225560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.333473 (E_RNA)
where:
Base-Base interactions energy: -54.355
where: short stacking energy: -19.129
Base-Backbone interact. energy: -0.003
local terms energy: -26.975571
where:
bonds (distance) C4'-P energy: -6.019
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.652
flat angles P-C4'-P energy: -3.359
tors. eta vs tors. theta energy: -1.119
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: 9, replica: 6
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -89.067580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.067580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.105193 (E_RNA)
where:
Base-Base interactions energy: -61.606
where: short stacking energy: -22.021
Base-Backbone interact. energy: -0.220
local terms energy: -27.278648
where:
bonds (distance) C4'-P energy: -6.392
bonds (distance) P-C4' energy: -4.420
flat angles C4'-P-C4' energy: -7.383
flat angles P-C4'-P energy: -2.589
tors. eta vs tors. theta energy: -6.495
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: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -50.701875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -50.701875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -54.639140 (E_RNA)
where:
Base-Base interactions energy: -33.131
where: short stacking energy: -20.010
Base-Backbone interact. energy: -0.010
local terms energy: -21.497976
where:
bonds (distance) C4'-P energy: -2.101
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -5.221
flat angles P-C4'-P energy: -3.284
tors. eta vs tors. theta energy: -4.245
Dist. restrs. and SS energy: 3.937 (S_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: 86
Temperature: 0.900000
Total energy: -106.363972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.363972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.476226 (E_RNA)
where:
Base-Base interactions energy: -68.621
where: short stacking energy: -25.489
Base-Backbone interact. energy: -0.000
local terms energy: -37.854571
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -8.814
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -109.350115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.350115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.370352 (E_RNA)
where:
Base-Base interactions energy: -73.665
where: short stacking energy: -29.117
Base-Backbone interact. energy: -0.510
local terms energy: -35.195900
where:
bonds (distance) C4'-P energy: -6.967
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -7.332
flat angles P-C4'-P energy: -4.249
tors. eta vs tors. theta energy: -8.377
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: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -102.154753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.154753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.196471 (E_RNA)
where:
Base-Base interactions energy: -67.668
where: short stacking energy: -26.209
Base-Backbone interact. energy: -0.342
local terms energy: -34.186842
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -6.062
flat angles P-C4'-P energy: -5.547
tors. eta vs tors. theta energy: -6.712
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -99.944797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.971156 (E_RNA)
where:
Base-Base interactions energy: -64.753
where: short stacking energy: -24.260
Base-Backbone interact. energy: -0.591
local terms energy: -34.627463
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -7.843
flat angles P-C4'-P energy: -5.679
tors. eta vs tors. theta energy: -6.169
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -103.834117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.834117 (E_RNA)
where:
Base-Base interactions energy: -69.718
where: short stacking energy: -29.077
Base-Backbone interact. energy: -0.440
local terms energy: -33.676032
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -5.763
flat angles C4'-P-C4' energy: -8.149
flat angles P-C4'-P energy: -4.047
tors. eta vs tors. theta energy: -7.898
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -93.679800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.679800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.786529 (E_RNA)
where:
Base-Base interactions energy: -60.784
where: short stacking energy: -30.155
Base-Backbone interact. energy: -0.012
local terms energy: -32.991119
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -6.979
flat angles P-C4'-P energy: -3.561
tors. eta vs tors. theta energy: -7.291
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: 7, replica: 5
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -101.453362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.453362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.535527 (E_RNA)
where:
Base-Base interactions energy: -68.851
where: short stacking energy: -28.530
Base-Backbone interact. energy: -1.065
local terms energy: -31.618850
where:
bonds (distance) C4'-P energy: -5.393
bonds (distance) P-C4' energy: -5.555
flat angles C4'-P-C4' energy: -6.471
flat angles P-C4'-P energy: -5.686
tors. eta vs tors. theta energy: -8.514
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -85.376061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.718955 (E_RNA)
where:
Base-Base interactions energy: -57.984
where: short stacking energy: -23.252
Base-Backbone interact. energy: -0.021
local terms energy: -27.713598
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -5.247
flat angles C4'-P-C4' energy: -8.456
flat angles P-C4'-P energy: 1.389
tors. eta vs tors. theta energy: -6.834
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -89.629082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.629082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.773399 (E_RNA)
where:
Base-Base interactions energy: -55.275
where: short stacking energy: -23.563
Base-Backbone interact. energy: -0.176
local terms energy: -34.322730
where:
bonds (distance) C4'-P energy: -7.136
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -6.295
flat angles P-C4'-P energy: -4.672
tors. eta vs tors. theta energy: -7.095
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: 10, replica: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -87.130865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.130865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.218422 (E_RNA)
where:
Base-Base interactions energy: -59.359
where: short stacking energy: -22.341
Base-Backbone interact. energy: -1.057
local terms energy: -26.802056
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -0.868
flat angles P-C4'-P energy: -6.505
tors. eta vs tors. theta energy: -3.345
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -108.655499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.655499 (E_RNA)
where:
Base-Base interactions energy: -70.989
where: short stacking energy: -28.980
Base-Backbone interact. energy: -1.887
local terms energy: -35.778689
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -6.252
flat angles C4'-P-C4' energy: -7.892
flat angles P-C4'-P energy: -5.478
tors. eta vs tors. theta energy: -9.313
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -106.434680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.434680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.434680 (E_RNA)
where:
Base-Base interactions energy: -68.759
where: short stacking energy: -27.644
Base-Backbone interact. energy: -0.034
local terms energy: -37.641999
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -9.114
flat angles P-C4'-P energy: -4.624
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: 3, replica: 7
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -108.708093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.708093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.708093 (E_RNA)
where:
Base-Base interactions energy: -74.893
where: short stacking energy: -30.820
Base-Backbone interact. energy: -0.019
local terms energy: -33.795982
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -8.559
flat angles C4'-P-C4' energy: -7.502
flat angles P-C4'-P energy: -2.766
tors. eta vs tors. theta energy: -7.898
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: 4, replica: 3
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -103.766080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.766080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.766508 (E_RNA)
where:
Base-Base interactions energy: -68.923
where: short stacking energy: -28.427
Base-Backbone interact. energy: -0.015
local terms energy: -34.829134
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -5.778
flat angles C4'-P-C4' energy: -8.710
flat angles P-C4'-P energy: -3.969
tors. eta vs tors. theta energy: -7.690
Dist. restrs. and SS energy: 0.000 (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: 87
Temperature: 1.100000
Total energy: -108.004796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.004796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.004796 (E_RNA)
where:
Base-Base interactions energy: -70.787
where: short stacking energy: -30.407
Base-Backbone interact. energy: -0.215
local terms energy: -37.003359
where:
bonds (distance) C4'-P energy: -7.258
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -8.761
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -6.934
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -107.137262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.137262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.148236 (E_RNA)
where:
Base-Base interactions energy: -69.960
where: short stacking energy: -30.433
Base-Backbone interact. energy: -0.010
local terms energy: -37.178453
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.880
flat angles P-C4'-P energy: -4.577
tors. eta vs tors. theta energy: -7.971
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: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -92.614365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.614365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.641215 (E_RNA)
where:
Base-Base interactions energy: -61.838
where: short stacking energy: -21.924
Base-Backbone interact. energy: -0.001
local terms energy: -30.801744
where:
bonds (distance) C4'-P energy: -4.408
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.303
flat angles P-C4'-P energy: -4.657
tors. eta vs tors. theta energy: -6.536
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -96.235735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.235735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.271555 (E_RNA)
where:
Base-Base interactions energy: -66.331
where: short stacking energy: -28.261
Base-Backbone interact. energy: -0.000
local terms energy: -29.940040
where:
bonds (distance) C4'-P energy: -5.278
bonds (distance) P-C4' energy: -8.104
flat angles C4'-P-C4' energy: -6.524
flat angles P-C4'-P energy: -1.704
tors. eta vs tors. theta energy: -8.331
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: 8
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -86.192302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.192302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.809061 (E_RNA)
where:
Base-Base interactions energy: -55.494
where: short stacking energy: -22.592
Base-Backbone interact. energy: -0.371
local terms energy: -30.943558
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -7.170
flat angles P-C4'-P energy: -3.786
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -91.181350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.181350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.229603 (E_RNA)
where:
Base-Base interactions energy: -64.281
where: short stacking energy: -22.916
Base-Backbone interact. energy: -0.097
local terms energy: -26.851532
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -9.330
flat angles C4'-P-C4' energy: -5.249
flat angles P-C4'-P energy: -0.037
tors. eta vs tors. theta energy: -4.149
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -106.479893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.511331 (E_RNA)
where:
Base-Base interactions energy: -69.971
where: short stacking energy: -30.869
Base-Backbone interact. energy: -0.757
local terms energy: -35.783137
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -6.182
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: -7.289
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -107.080368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.080368 (E_RNA)
where:
Base-Base interactions energy: -68.901
where: short stacking energy: -29.236
Base-Backbone interact. energy: -0.269
local terms energy: -37.909732
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -6.911
flat angles C4'-P-C4' energy: -8.419
flat angles P-C4'-P energy: -4.818
tors. eta vs tors. theta energy: -8.825
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -102.690944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.690944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.711719 (E_RNA)
where:
Base-Base interactions energy: -66.937
where: short stacking energy: -27.581
Base-Backbone interact. energy: -0.010
local terms energy: -35.764875
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -7.383
flat angles P-C4'-P energy: -5.572
tors. eta vs tors. theta energy: -6.722
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -102.725443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.725443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.725443 (E_RNA)
where:
Base-Base interactions energy: -66.285
where: short stacking energy: -24.758
Base-Backbone interact. energy: -0.003
local terms energy: -36.437814
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -8.117
flat angles P-C4'-P energy: -5.965
tors. eta vs tors. theta energy: -7.022
Dist. restrs. and SS energy: 0.000 (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: 88
Temperature: 1.100000
Total energy: -97.246974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.246974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.383847 (E_RNA)
where:
Base-Base interactions energy: -66.704
where: short stacking energy: -26.178
Base-Backbone interact. energy: -0.001
local terms energy: -30.678783
where:
bonds (distance) C4'-P energy: -1.564
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -7.080
flat angles P-C4'-P energy: -5.754
tors. eta vs tors. theta energy: -8.031
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -100.057077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.057077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.088625 (E_RNA)
where:
Base-Base interactions energy: -64.688
where: short stacking energy: -26.808
Base-Backbone interact. energy: -0.204
local terms energy: -35.197248
where:
bonds (distance) C4'-P energy: -6.264
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.826
flat angles P-C4'-P energy: -2.987
tors. eta vs tors. theta energy: -8.716
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -98.408576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.408576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.469624 (E_RNA)
where:
Base-Base interactions energy: -66.860
where: short stacking energy: -25.449
Base-Backbone interact. energy: -0.103
local terms energy: -31.506497
where:
bonds (distance) C4'-P energy: -7.067
bonds (distance) P-C4' energy: -5.539
flat angles C4'-P-C4' energy: -7.840
flat angles P-C4'-P energy: -2.066
tors. eta vs tors. theta energy: -8.995
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: 88
Temperature: 1.250000
Total energy: -98.638160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.638160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.657735 (E_RNA)
where:
Base-Base interactions energy: -64.160
where: short stacking energy: -21.248
Base-Backbone interact. energy: -0.024
local terms energy: -34.473459
where:
bonds (distance) C4'-P energy: -5.419
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -8.098
flat angles P-C4'-P energy: -5.280
tors. eta vs tors. theta energy: -7.055
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: 1
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -97.607841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.607841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.607841 (E_RNA)
where:
Base-Base interactions energy: -64.505
where: short stacking energy: -23.526
Base-Backbone interact. energy: -0.001
local terms energy: -33.101939
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.402
flat angles P-C4'-P energy: -5.710
tors. eta vs tors. theta energy: -4.647
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -80.093818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.345449 (E_RNA)
where:
Base-Base interactions energy: -59.851
where: short stacking energy: -24.143
Base-Backbone interact. energy: -0.198
local terms energy: -20.295649
where:
bonds (distance) C4'-P energy: -1.188
bonds (distance) P-C4' energy: -6.324
flat angles C4'-P-C4' energy: -8.166
flat angles P-C4'-P energy: -1.960
tors. eta vs tors. theta energy: -2.659
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -110.045245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.045245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.097043 (E_RNA)
where:
Base-Base interactions energy: -72.242
where: short stacking energy: -29.627
Base-Backbone interact. energy: -1.145
local terms energy: -36.709334
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.955
flat angles P-C4'-P energy: -3.417
tors. eta vs tors. theta energy: -9.466
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -106.168185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.168185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.175587 (E_RNA)
where:
Base-Base interactions energy: -71.869
where: short stacking energy: -28.550
Base-Backbone interact. energy: -0.948
local terms energy: -33.358599
where:
bonds (distance) C4'-P energy: -5.948
bonds (distance) P-C4' energy: -5.504
flat angles C4'-P-C4' energy: -8.625
flat angles P-C4'-P energy: -6.586
tors. eta vs tors. theta energy: -6.696
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: 3
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -108.059842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.059842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.059842 (E_RNA)
where:
Base-Base interactions energy: -69.808
where: short stacking energy: -27.707
Base-Backbone interact. energy: -1.467
local terms energy: -36.785103
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -6.997
flat angles C4'-P-C4' energy: -8.017
flat angles P-C4'-P energy: -6.265
tors. eta vs tors. theta energy: -6.576
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -105.481756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.481756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.481756 (E_RNA)
where:
Base-Base interactions energy: -69.888
where: short stacking energy: -28.016
Base-Backbone interact. energy: -0.004
local terms energy: -35.589204
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -6.819
flat angles C4'-P-C4' energy: -7.870
flat angles P-C4'-P energy: -6.026
tors. eta vs tors. theta energy: -6.148
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -101.769749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.837480 (E_RNA)
where:
Base-Base interactions energy: -65.368
where: short stacking energy: -21.611
Base-Backbone interact. energy: -0.000
local terms energy: -36.468832
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -7.445
flat angles P-C4'-P energy: -4.959
tors. eta vs tors. theta energy: -8.108
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -101.939635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.939635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.951091 (E_RNA)
where:
Base-Base interactions energy: -70.655
where: short stacking energy: -30.226
Base-Backbone interact. energy: -0.885
local terms energy: -30.411359
where:
bonds (distance) C4'-P energy: -6.707
bonds (distance) P-C4' energy: -9.289
flat angles C4'-P-C4' energy: -2.811
flat angles P-C4'-P energy: -3.290
tors. eta vs tors. theta energy: -8.316
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: 9
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -98.572204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.572204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.675998 (E_RNA)
where:
Base-Base interactions energy: -65.316
where: short stacking energy: -23.644
Base-Backbone interact. energy: -0.038
local terms energy: -33.322102
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -7.804
flat angles P-C4'-P energy: -4.519
tors. eta vs tors. theta energy: -6.511
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -93.997096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.997096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.059945 (E_RNA)
where:
Base-Base interactions energy: -60.720
where: short stacking energy: -22.511
Base-Backbone interact. energy: -0.883
local terms energy: -32.457606
where:
bonds (distance) C4'-P energy: -5.517
bonds (distance) P-C4' energy: -7.128
flat angles C4'-P-C4' energy: -6.185
flat angles P-C4'-P energy: -6.270
tors. eta vs tors. theta energy: -7.357
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: 9, replica: 2
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -88.106510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.130416 (E_RNA)
where:
Base-Base interactions energy: -55.043
where: short stacking energy: -20.305
Base-Backbone interact. energy: -0.105
local terms energy: -32.982077
where:
bonds (distance) C4'-P energy: -7.750
bonds (distance) P-C4' energy: -6.640
flat angles C4'-P-C4' energy: -7.713
flat angles P-C4'-P energy: -4.312
tors. eta vs tors. theta energy: -6.568
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: 89
Temperature: 1.350000
Total energy: -88.904375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.904375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.945585 (E_RNA)
where:
Base-Base interactions energy: -61.520
where: short stacking energy: -21.997
Base-Backbone interact. energy: -0.111
local terms energy: -27.313975
where:
bonds (distance) C4'-P energy: -5.862
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -6.983
flat angles P-C4'-P energy: -2.749
tors. eta vs tors. theta energy: -4.584
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: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -110.302341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.302341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.302341 (E_RNA)
where:
Base-Base interactions energy: -74.000
where: short stacking energy: -30.946
Base-Backbone interact. energy: -0.005
local terms energy: -36.297570
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -9.041
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -2.863
tors. eta vs tors. theta energy: -9.352
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -108.134691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.134691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.145702 (E_RNA)
where:
Base-Base interactions energy: -75.304
where: short stacking energy: -31.339
Base-Backbone interact. energy: -0.329
local terms energy: -32.512845
where:
bonds (distance) C4'-P energy: -6.521
bonds (distance) P-C4' energy: -6.113
flat angles C4'-P-C4' energy: -8.076
flat angles P-C4'-P energy: -3.197
tors. eta vs tors. theta energy: -8.606
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: 90
Temperature: 1.000000
Total energy: -101.172632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.172632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.241062 (E_RNA)
where:
Base-Base interactions energy: -66.416
where: short stacking energy: -23.697
Base-Backbone interact. energy: -0.185
local terms energy: -34.640216
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -6.904
flat angles P-C4'-P energy: -3.981
tors. eta vs tors. theta energy: -7.093
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: 90
Temperature: 1.050000
Total energy: -103.865167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.865167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.007012 (E_RNA)
where:
Base-Base interactions energy: -68.014
where: short stacking energy: -31.525
Base-Backbone interact. energy: -0.091
local terms energy: -35.902373
where:
bonds (distance) C4'-P energy: -7.100
bonds (distance) P-C4' energy: -8.535
flat angles C4'-P-C4' energy: -8.248
flat angles P-C4'-P energy: -5.802
tors. eta vs tors. theta energy: -6.218
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -105.248889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.332033 (E_RNA)
where:
Base-Base interactions energy: -67.321
where: short stacking energy: -30.488
Base-Backbone interact. energy: -2.152
local terms energy: -35.858466
where:
bonds (distance) C4'-P energy: -6.876
bonds (distance) P-C4' energy: -7.199
flat angles C4'-P-C4' energy: -5.412
flat angles P-C4'-P energy: -7.200
tors. eta vs tors. theta energy: -9.171
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -98.483850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.483850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.483850 (E_RNA)
where:
Base-Base interactions energy: -67.821
where: short stacking energy: -28.677
Base-Backbone interact. energy: -0.119
local terms energy: -30.544228
where:
bonds (distance) C4'-P energy: -4.682
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -7.113
flat angles P-C4'-P energy: -3.712
tors. eta vs tors. theta energy: -7.258
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -100.634690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.824710 (E_RNA)
where:
Base-Base interactions energy: -66.988
where: short stacking energy: -29.936
Base-Backbone interact. energy: -0.013
local terms energy: -33.824019
where:
bonds (distance) C4'-P energy: -6.813
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.070
flat angles P-C4'-P energy: -4.645
tors. eta vs tors. theta energy: -5.951
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -90.008505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.008505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.039904 (E_RNA)
where:
Base-Base interactions energy: -55.491
where: short stacking energy: -20.012
Base-Backbone interact. energy: -0.385
local terms energy: -34.163918
where:
bonds (distance) C4'-P energy: -4.300
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.326
flat angles P-C4'-P energy: -6.304
tors. eta vs tors. theta energy: -5.909
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: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -88.756106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.756106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.832077 (E_RNA)
where:
Base-Base interactions energy: -56.594
where: short stacking energy: -22.756
Base-Backbone interact. energy: -1.084
local terms energy: -31.154480
where:
bonds (distance) C4'-P energy: -6.156
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.299
flat angles P-C4'-P energy: -3.847
tors. eta vs tors. theta energy: -6.004
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: 10, replica: 2
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -89.845648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.845648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.996565 (E_RNA)
where:
Base-Base interactions energy: -61.012
where: short stacking energy: -26.946
Base-Backbone interact. energy: -2.188
local terms energy: -26.796438
where:
bonds (distance) C4'-P energy: -5.592
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -3.477
flat angles P-C4'-P energy: -6.187
tors. eta vs tors. theta energy: -3.394
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -107.949930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.949930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.949930 (E_RNA)
where:
Base-Base interactions energy: -70.280
where: short stacking energy: -26.957
Base-Backbone interact. energy: -0.618
local terms energy: -37.051947
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -8.092
flat angles P-C4'-P energy: -6.135
tors. eta vs tors. theta energy: -5.299
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -104.831982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.831982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.841757 (E_RNA)
where:
Base-Base interactions energy: -66.712
where: short stacking energy: -26.226
Base-Backbone interact. energy: -0.326
local terms energy: -37.804206
where:
bonds (distance) C4'-P energy: -9.045
bonds (distance) P-C4' energy: -6.483
flat angles C4'-P-C4' energy: -7.945
flat angles P-C4'-P energy: -6.060
tors. eta vs tors. theta energy: -8.271
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: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -104.845931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.845931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.851695 (E_RNA)
where:
Base-Base interactions energy: -73.059
where: short stacking energy: -29.637
Base-Backbone interact. energy: -0.031
local terms energy: -31.762292
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -6.886
flat angles C4'-P-C4' energy: -7.243
flat angles P-C4'-P energy: -3.053
tors. eta vs tors. theta energy: -8.528
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -104.496869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.496869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.526036 (E_RNA)
where:
Base-Base interactions energy: -70.733
where: short stacking energy: -29.346
Base-Backbone interact. energy: -0.131
local terms energy: -33.661898
where:
bonds (distance) C4'-P energy: -5.369
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.521
flat angles P-C4'-P energy: -3.775
tors. eta vs tors. theta energy: -8.195
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: 3
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -98.674428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.695473 (E_RNA)
where:
Base-Base interactions energy: -67.790
where: short stacking energy: -32.374
Base-Backbone interact. energy: -0.015
local terms energy: -30.891145
where:
bonds (distance) C4'-P energy: -2.765
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -3.576
tors. eta vs tors. theta energy: -8.655
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: 1
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -94.742508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.971486 (E_RNA)
where:
Base-Base interactions energy: -59.293
where: short stacking energy: -22.171
Base-Backbone interact. energy: -0.356
local terms energy: -35.322023
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -6.805
flat angles C4'-P-C4' energy: -7.871
flat angles P-C4'-P energy: -6.632
tors. eta vs tors. theta energy: -6.318
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -99.897076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.897076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.034656 (E_RNA)
where:
Base-Base interactions energy: -63.751
where: short stacking energy: -25.417
Base-Backbone interact. energy: -0.011
local terms energy: -36.272381
where:
bonds (distance) C4'-P energy: -6.511
bonds (distance) P-C4' energy: -8.339
flat angles C4'-P-C4' energy: -6.767
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -8.115
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -87.569975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.569975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.155243 (E_RNA)
where:
Base-Base interactions energy: -53.470
where: short stacking energy: -25.676
Base-Backbone interact. energy: -0.316
local terms energy: -34.369160
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.610
flat angles P-C4'-P energy: -3.339
tors. eta vs tors. theta energy: -6.508
Dist. restrs. and SS energy: 0.585 (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: 91
Temperature: 1.300000
Total energy: -86.171102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.428222 (E_RNA)
where:
Base-Base interactions energy: -53.931
where: short stacking energy: -18.112
Base-Backbone interact. energy: -0.338
local terms energy: -32.159556
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -7.604
flat angles P-C4'-P energy: -2.758
tors. eta vs tors. theta energy: -6.644
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -91.152943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.152943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.361988 (E_RNA)
where:
Base-Base interactions energy: -61.722
where: short stacking energy: -24.682
Base-Backbone interact. energy: -0.009
local terms energy: -29.631330
where:
bonds (distance) C4'-P energy: -6.097
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -6.810
flat angles P-C4'-P energy: -2.051
tors. eta vs tors. theta energy: -6.702
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -104.886840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.886840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.886840 (E_RNA)
where:
Base-Base interactions energy: -68.947
where: short stacking energy: -28.527
Base-Backbone interact. energy: -0.009
local terms energy: -35.930475
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -6.701
flat angles P-C4'-P energy: -3.923
tors. eta vs tors. theta energy: -8.852
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -108.617481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.617481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.617481 (E_RNA)
where:
Base-Base interactions energy: -70.472
where: short stacking energy: -27.905
Base-Backbone interact. energy: -1.087
local terms energy: -37.058019
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -6.343
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -7.188
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -106.222581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.238551 (E_RNA)
where:
Base-Base interactions energy: -74.867
where: short stacking energy: -30.836
Base-Backbone interact. energy: -0.553
local terms energy: -30.818719
where:
bonds (distance) C4'-P energy: -5.866
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -8.934
flat angles P-C4'-P energy: -2.373
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -100.172583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.177588 (E_RNA)
where:
Base-Base interactions energy: -68.853
where: short stacking energy: -28.793
Base-Backbone interact. energy: -1.194
local terms energy: -30.130529
where:
bonds (distance) C4'-P energy: -8.077
bonds (distance) P-C4' energy: -6.689
flat angles C4'-P-C4' energy: -3.929
flat angles P-C4'-P energy: -4.498
tors. eta vs tors. theta energy: -6.937
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -102.103945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.103945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.146428 (E_RNA)
where:
Base-Base interactions energy: -63.819
where: short stacking energy: -26.825
Base-Backbone interact. energy: -0.305
local terms energy: -38.021931
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -8.772
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -6.726
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: 92
Temperature: 1.150000
Total energy: -103.561624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.561624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.592442 (E_RNA)
where:
Base-Base interactions energy: -70.402
where: short stacking energy: -29.641
Base-Backbone interact. energy: -0.782
local terms energy: -32.408269
where:
bonds (distance) C4'-P energy: -5.824
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -6.277
flat angles P-C4'-P energy: -5.877
tors. eta vs tors. theta energy: -6.156
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -100.350267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.488523 (E_RNA)
where:
Base-Base interactions energy: -64.460
where: short stacking energy: -25.679
Base-Backbone interact. energy: -0.620
local terms energy: -35.409257
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -8.412
flat angles P-C4'-P energy: -4.749
tors. eta vs tors. theta energy: -6.453
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -99.657415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.657415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.757355 (E_RNA)
where:
Base-Base interactions energy: -67.751
where: short stacking energy: -29.262
Base-Backbone interact. energy: -0.001
local terms energy: -32.005597
where:
bonds (distance) C4'-P energy: -3.787
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -8.809
flat angles P-C4'-P energy: -4.548
tors. eta vs tors. theta energy: -6.911
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: 2
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -89.248480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.248480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.285719 (E_RNA)
where:
Base-Base interactions energy: -58.977
where: short stacking energy: -20.412
Base-Backbone interact. energy: -0.923
local terms energy: -29.385299
where:
bonds (distance) C4'-P energy: -5.734
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -6.354
flat angles P-C4'-P energy: -5.715
tors. eta vs tors. theta energy: -3.185
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: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -85.631323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.631323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.991983 (E_RNA)
where:
Base-Base interactions energy: -51.553
where: short stacking energy: -22.940
Base-Backbone interact. energy: -0.374
local terms energy: -34.064447
where:
bonds (distance) C4'-P energy: -6.479
bonds (distance) P-C4' energy: -8.351
flat angles C4'-P-C4' energy: -7.463
flat angles P-C4'-P energy: -4.523
tors. eta vs tors. theta energy: -7.249
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -106.991024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.991024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.991024 (E_RNA)
where:
Base-Base interactions energy: -71.777
where: short stacking energy: -29.491
Base-Backbone interact. energy: -1.038
local terms energy: -34.175898
where:
bonds (distance) C4'-P energy: -7.873
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -7.150
flat angles P-C4'-P energy: -6.075
tors. eta vs tors. theta energy: -4.226
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: 2, replica: 6
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -108.224885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.224885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.229338 (E_RNA)
where:
Base-Base interactions energy: -71.506
where: short stacking energy: -29.357
Base-Backbone interact. energy: -0.001
local terms energy: -36.721934
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -8.418
flat angles P-C4'-P energy: -3.943
tors. eta vs tors. theta energy: -7.160
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: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -103.833890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.833890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.833890 (E_RNA)
where:
Base-Base interactions energy: -69.000
where: short stacking energy: -26.573
Base-Backbone interact. energy: -0.816
local terms energy: -34.018478
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -8.502
flat angles P-C4'-P energy: -3.083
tors. eta vs tors. theta energy: -7.676
Dist. restrs. and SS energy: -0.000 (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: 93
Temperature: 1.050000
Total energy: -102.383308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.383308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.421039 (E_RNA)
where:
Base-Base interactions energy: -66.138
where: short stacking energy: -30.789
Base-Backbone interact. energy: -0.002
local terms energy: -36.281654
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.163
flat angles C4'-P-C4' energy: -6.683
flat angles P-C4'-P energy: -6.687
tors. eta vs tors. theta energy: -7.975
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -98.987345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.987345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.987345 (E_RNA)
where:
Base-Base interactions energy: -62.370
where: short stacking energy: -20.703
Base-Backbone interact. energy: -2.035
local terms energy: -34.582840
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -6.825
flat angles C4'-P-C4' energy: -7.719
flat angles P-C4'-P energy: -6.587
tors. eta vs tors. theta energy: -4.726
Dist. restrs. and SS energy: 0.000 (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: 93
Temperature: 1.150000
Total energy: -101.015827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.015827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.022088 (E_RNA)
where:
Base-Base interactions energy: -69.054
where: short stacking energy: -28.349
Base-Backbone interact. energy: -0.018
local terms energy: -31.950392
where:
bonds (distance) C4'-P energy: -5.535
bonds (distance) P-C4' energy: -7.820
flat angles C4'-P-C4' energy: -7.977
flat angles P-C4'-P energy: -3.566
tors. eta vs tors. theta energy: -7.052
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -104.849599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.876029 (E_RNA)
where:
Base-Base interactions energy: -70.647
where: short stacking energy: -28.738
Base-Backbone interact. energy: -0.363
local terms energy: -33.866721
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -7.184
flat angles P-C4'-P energy: -2.082
tors. eta vs tors. theta energy: -8.003
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: 93
Temperature: 1.250000
Total energy: -89.502463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.502463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.586637 (E_RNA)
where:
Base-Base interactions energy: -60.100
where: short stacking energy: -23.562
Base-Backbone interact. energy: -0.098
local terms energy: -29.389205
where:
bonds (distance) C4'-P energy: -5.962
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.194
flat angles P-C4'-P energy: -3.411
tors. eta vs tors. theta energy: -3.735
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -95.462072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.462072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.736110 (E_RNA)
where:
Base-Base interactions energy: -61.166
where: short stacking energy: -22.058
Base-Backbone interact. energy: -0.052
local terms energy: -34.518564
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.904
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -7.234
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -83.893686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.893686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.106082 (E_RNA)
where:
Base-Base interactions energy: -57.360
where: short stacking energy: -22.262
Base-Backbone interact. energy: -0.265
local terms energy: -26.480428
where:
bonds (distance) C4'-P energy: -7.679
bonds (distance) P-C4' energy: -7.527
flat angles C4'-P-C4' energy: -3.876
flat angles P-C4'-P energy: -3.070
tors. eta vs tors. theta energy: -4.328
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -109.764307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.850922 (E_RNA)
where:
Base-Base interactions energy: -70.418
where: short stacking energy: -31.492
Base-Backbone interact. energy: -1.533
local terms energy: -37.900338
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -8.047
flat angles P-C4'-P energy: -4.645
tors. eta vs tors. theta energy: -9.497
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -105.416650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.416650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.416650 (E_RNA)
where:
Base-Base interactions energy: -65.183
where: short stacking energy: -27.456
Base-Backbone interact. energy: -0.670
local terms energy: -39.563769
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -6.597
flat angles P-C4'-P energy: -6.958
tors. eta vs tors. theta energy: -9.180
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -101.979363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.979363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.071460 (E_RNA)
where:
Base-Base interactions energy: -70.666
where: short stacking energy: -26.151
Base-Backbone interact. energy: -0.045
local terms energy: -31.360346
where:
bonds (distance) C4'-P energy: -4.662
bonds (distance) P-C4' energy: -5.431
flat angles C4'-P-C4' energy: -8.042
flat angles P-C4'-P energy: -5.163
tors. eta vs tors. theta energy: -8.063
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -103.776167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.776167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.791928 (E_RNA)
where:
Base-Base interactions energy: -71.561
where: short stacking energy: -26.067
Base-Backbone interact. energy: -0.002
local terms energy: -32.229020
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -7.815
flat angles C4'-P-C4' energy: -7.559
flat angles P-C4'-P energy: -3.333
tors. eta vs tors. theta energy: -7.151
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: 7
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -101.924540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.924540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.924540 (E_RNA)
where:
Base-Base interactions energy: -71.084
where: short stacking energy: -28.425
Base-Backbone interact. energy: 0.052
local terms energy: -30.892554
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -5.628
flat angles C4'-P-C4' energy: -7.989
flat angles P-C4'-P energy: -6.103
tors. eta vs tors. theta energy: -4.695
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -99.667561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.667561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.789434 (E_RNA)
where:
Base-Base interactions energy: -65.220
where: short stacking energy: -25.015
Base-Backbone interact. energy: -1.776
local terms energy: -32.793996
where:
bonds (distance) C4'-P energy: -4.922
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -8.762
flat angles P-C4'-P energy: -4.695
tors. eta vs tors. theta energy: -5.822
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -97.229931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.229931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.229931 (E_RNA)
where:
Base-Base interactions energy: -72.627
where: short stacking energy: -25.267
Base-Backbone interact. energy: -0.017
local terms energy: -24.586608
where:
bonds (distance) C4'-P energy: -3.310
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -3.906
flat angles P-C4'-P energy: -2.345
tors. eta vs tors. theta energy: -5.909
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -95.737278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.737278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.804658 (E_RNA)
where:
Base-Base interactions energy: -68.198
where: short stacking energy: -26.276
Base-Backbone interact. energy: -1.996
local terms energy: -25.611611
where:
bonds (distance) C4'-P energy: -5.966
bonds (distance) P-C4' energy: -2.861
flat angles C4'-P-C4' energy: -6.480
flat angles P-C4'-P energy: -4.335
tors. eta vs tors. theta energy: -5.969
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -61.464374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.464374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -63.774287 (E_RNA)
where:
Base-Base interactions energy: -38.607
where: short stacking energy: -14.152
Base-Backbone interact. energy: -0.012
local terms energy: -25.155273
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -7.534
flat angles C4'-P-C4' energy: -5.569
flat angles P-C4'-P energy: -0.955
tors. eta vs tors. theta energy: -3.715
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -91.729626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.729626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.858178 (E_RNA)
where:
Base-Base interactions energy: -59.067
where: short stacking energy: -28.370
Base-Backbone interact. energy: -0.543
local terms energy: -32.247752
where:
bonds (distance) C4'-P energy: -5.427
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -8.158
flat angles P-C4'-P energy: -3.309
tors. eta vs tors. theta energy: -7.545
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: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -109.568388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.568388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.568734 (E_RNA)
where:
Base-Base interactions energy: -74.719
where: short stacking energy: -28.638
Base-Backbone interact. energy: -0.181
local terms energy: -34.668863
where:
bonds (distance) C4'-P energy: -7.090
bonds (distance) P-C4' energy: -7.942
flat angles C4'-P-C4' energy: -7.047
flat angles P-C4'-P energy: -3.034
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -107.931565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.998926 (E_RNA)
where:
Base-Base interactions energy: -74.703
where: short stacking energy: -31.713
Base-Backbone interact. energy: -0.414
local terms energy: -32.882373
where:
bonds (distance) C4'-P energy: -5.538
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.325
flat angles P-C4'-P energy: -4.120
tors. eta vs tors. theta energy: -5.345
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -104.424953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.424953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.427885 (E_RNA)
where:
Base-Base interactions energy: -64.452
where: short stacking energy: -25.345
Base-Backbone interact. energy: -2.464
local terms energy: -37.511383
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.437
flat angles P-C4'-P energy: -7.006
tors. eta vs tors. theta energy: -7.005
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: 10
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -104.248815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.248815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.440926 (E_RNA)
where:
Base-Base interactions energy: -71.812
where: short stacking energy: -31.534
Base-Backbone interact. energy: -0.470
local terms energy: -32.159186
where:
bonds (distance) C4'-P energy: -8.317
bonds (distance) P-C4' energy: -5.452
flat angles C4'-P-C4' energy: -7.591
flat angles P-C4'-P energy: -4.212
tors. eta vs tors. theta energy: -6.587
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -100.698943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.698943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.713927 (E_RNA)
where:
Base-Base interactions energy: -65.200
where: short stacking energy: -26.563
Base-Backbone interact. energy: -0.002
local terms energy: -35.512095
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -7.794
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -5.664
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -101.040711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.065207 (E_RNA)
where:
Base-Base interactions energy: -69.564
where: short stacking energy: -29.228
Base-Backbone interact. energy: -0.000
local terms energy: -31.500807
where:
bonds (distance) C4'-P energy: -5.207
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -9.078
flat angles P-C4'-P energy: -2.521
tors. eta vs tors. theta energy: -5.861
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -94.985921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.985921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.996046 (E_RNA)
where:
Base-Base interactions energy: -64.484
where: short stacking energy: -25.635
Base-Backbone interact. energy: -0.007
local terms energy: -30.505230
where:
bonds (distance) C4'-P energy: -8.200
bonds (distance) P-C4' energy: -4.500
flat angles C4'-P-C4' energy: -7.347
flat angles P-C4'-P energy: -4.926
tors. eta vs tors. theta energy: -5.532
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: 95
Temperature: 1.250000
Total energy: -57.934048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.934048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -62.924339 (E_RNA)
where:
Base-Base interactions energy: -32.735
where: short stacking energy: -18.952
Base-Backbone interact. energy: -0.105
local terms energy: -30.084389
where:
bonds (distance) C4'-P energy: -7.878
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -5.468
flat angles P-C4'-P energy: -4.978
tors. eta vs tors. theta energy: -3.667
Dist. restrs. and SS energy: 4.990 (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: -94.218262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.292852 (E_RNA)
where:
Base-Base interactions energy: -62.628
where: short stacking energy: -27.827
Base-Backbone interact. energy: -0.211
local terms energy: -31.453961
where:
bonds (distance) C4'-P energy: -4.753
bonds (distance) P-C4' energy: -7.463
flat angles C4'-P-C4' energy: -7.503
flat angles P-C4'-P energy: -5.073
tors. eta vs tors. theta energy: -6.662
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: 10, replica: 9
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -94.675831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.675831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.913741 (E_RNA)
where:
Base-Base interactions energy: -64.527
where: short stacking energy: -27.590
Base-Backbone interact. energy: -0.749
local terms energy: -29.637809
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -6.738
flat angles P-C4'-P energy: -0.170
tors. eta vs tors. theta energy: -6.335
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -107.888110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.888110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.039646 (E_RNA)
where:
Base-Base interactions energy: -68.236
where: short stacking energy: -31.190
Base-Backbone interact. energy: -0.828
local terms energy: -38.975771
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -6.349
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -8.780
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -104.689140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.689140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.689140 (E_RNA)
where:
Base-Base interactions energy: -67.400
where: short stacking energy: -26.539
Base-Backbone interact. energy: -0.156
local terms energy: -37.133100
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -8.230
flat angles P-C4'-P energy: -5.738
tors. eta vs tors. theta energy: -7.988
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -103.009578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.009578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.124719 (E_RNA)
where:
Base-Base interactions energy: -67.801
where: short stacking energy: -27.350
Base-Backbone interact. energy: -0.088
local terms energy: -35.235798
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -7.650
flat angles C4'-P-C4' energy: -8.428
flat angles P-C4'-P energy: -4.651
tors. eta vs tors. theta energy: -7.105
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -97.766316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.766316 (E_RNA)
where:
Base-Base interactions energy: -63.338
where: short stacking energy: -23.787
Base-Backbone interact. energy: -0.621
local terms energy: -33.807552
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.541
flat angles C4'-P-C4' energy: -7.993
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -4.266
Dist. restrs. and SS energy: -0.000 (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: 96
Temperature: 1.100000
Total energy: -102.003261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.003261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.003261 (E_RNA)
where:
Base-Base interactions energy: -65.755
where: short stacking energy: -26.532
Base-Backbone interact. energy: -0.520
local terms energy: -35.728493
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -7.418
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: -7.374
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: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -99.875661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.875661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.875661 (E_RNA)
where:
Base-Base interactions energy: -67.579
where: short stacking energy: -26.738
Base-Backbone interact. energy: -1.528
local terms energy: -30.768569
where:
bonds (distance) C4'-P energy: -4.404
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -5.393
flat angles P-C4'-P energy: -3.528
tors. eta vs tors. theta energy: -8.120
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -86.447232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.447232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.517821 (E_RNA)
where:
Base-Base interactions energy: -56.627
where: short stacking energy: -26.230
Base-Backbone interact. energy: -0.002
local terms energy: -29.888857
where:
bonds (distance) C4'-P energy: -6.330
bonds (distance) P-C4' energy: -6.910
flat angles C4'-P-C4' energy: -7.217
flat angles P-C4'-P energy: -4.707
tors. eta vs tors. theta energy: -4.726
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -93.114215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.114215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.190224 (E_RNA)
where:
Base-Base interactions energy: -59.942
where: short stacking energy: -23.064
Base-Backbone interact. energy: -0.004
local terms energy: -33.243605
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -8.968
flat angles P-C4'-P energy: -2.145
tors. eta vs tors. theta energy: -7.068
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: 9, replica: 3
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -90.579397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.579397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.648626 (E_RNA)
where:
Base-Base interactions energy: -60.660
where: short stacking energy: -25.546
Base-Backbone interact. energy: -0.256
local terms energy: -29.732959
where:
bonds (distance) C4'-P energy: -5.506
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.077
flat angles P-C4'-P energy: -2.192
tors. eta vs tors. theta energy: -4.826
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: 10, replica: 9
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -92.922219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.922219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.965085 (E_RNA)
where:
Base-Base interactions energy: -61.292
where: short stacking energy: -22.433
Base-Backbone interact. energy: -0.002
local terms energy: -31.671048
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -6.457
flat angles C4'-P-C4' energy: -6.733
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -6.309
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: 1, replica: 5
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -108.966603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.966603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.221441 (E_RNA)
where:
Base-Base interactions energy: -71.360
where: short stacking energy: -29.384
Base-Backbone interact. energy: -1.166
local terms energy: -36.695870
where:
bonds (distance) C4'-P energy: -6.818
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -5.098
tors. eta vs tors. theta energy: -7.193
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -103.288621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.288621 (E_RNA)
where:
Base-Base interactions energy: -67.775
where: short stacking energy: -25.779
Base-Backbone interact. energy: -0.006
local terms energy: -35.507878
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -5.292
tors. eta vs tors. theta energy: -6.310
Dist. restrs. and SS energy: -0.000 (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: 97
Temperature: 1.000000
Total energy: -104.538790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.538790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.538790 (E_RNA)
where:
Base-Base interactions energy: -71.727
where: short stacking energy: -27.136
Base-Backbone interact. energy: -0.042
local terms energy: -32.769967
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -5.542
flat angles C4'-P-C4' energy: -8.230
flat angles P-C4'-P energy: -3.130
tors. eta vs tors. theta energy: -8.690
Dist. restrs. and SS energy: 0.000 (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: 97
Temperature: 1.050000
Total energy: -101.033807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.033807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.062899 (E_RNA)
where:
Base-Base interactions energy: -66.696
where: short stacking energy: -28.754
Base-Backbone interact. energy: -0.326
local terms energy: -34.040991
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -7.561
flat angles P-C4'-P energy: -4.640
tors. eta vs tors. theta energy: -5.742
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: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -102.552487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.552487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.663401 (E_RNA)
where:
Base-Base interactions energy: -66.183
where: short stacking energy: -30.154
Base-Backbone interact. energy: -0.000
local terms energy: -36.479837
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.315
flat angles P-C4'-P energy: -6.536
tors. eta vs tors. theta energy: -6.088
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -97.465555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.465555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.633829 (E_RNA)
where:
Base-Base interactions energy: -65.633
where: short stacking energy: -25.042
Base-Backbone interact. energy: -0.615
local terms energy: -31.385439
where:
bonds (distance) C4'-P energy: -3.117
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -8.385
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -7.461
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -94.406857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.406857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.432037 (E_RNA)
where:
Base-Base interactions energy: -61.619
where: short stacking energy: -26.544
Base-Backbone interact. energy: -1.309
local terms energy: -31.504617
where:
bonds (distance) C4'-P energy: -5.821
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -6.433
flat angles P-C4'-P energy: -5.597
tors. eta vs tors. theta energy: -5.504
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -90.933642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.933642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.983908 (E_RNA)
where:
Base-Base interactions energy: -59.092
where: short stacking energy: -20.967
Base-Backbone interact. energy: -0.504
local terms energy: -31.387905
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -4.528
flat angles P-C4'-P energy: -4.589
tors. eta vs tors. theta energy: -6.534
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: 9, replica: 2
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -95.474652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.474652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.474652 (E_RNA)
where:
Base-Base interactions energy: -66.950
where: short stacking energy: -26.736
Base-Backbone interact. energy: -0.417
local terms energy: -28.108480
where:
bonds (distance) C4'-P energy: -3.282
bonds (distance) P-C4' energy: -7.337
flat angles C4'-P-C4' energy: -8.889
flat angles P-C4'-P energy: -3.268
tors. eta vs tors. theta energy: -5.333
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -87.957948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.957948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.125070 (E_RNA)
where:
Base-Base interactions energy: -57.314
where: short stacking energy: -25.545
Base-Backbone interact. energy: -0.126
local terms energy: -30.685130
where:
bonds (distance) C4'-P energy: -3.311
bonds (distance) P-C4' energy: -7.167
flat angles C4'-P-C4' energy: -8.668
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -6.559
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -105.943555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.943555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.943555 (E_RNA)
where:
Base-Base interactions energy: -72.629
where: short stacking energy: -29.689
Base-Backbone interact. energy: -0.382
local terms energy: -32.932084
where:
bonds (distance) C4'-P energy: -5.841
bonds (distance) P-C4' energy: -5.256
flat angles C4'-P-C4' energy: -8.140
flat angles P-C4'-P energy: -5.436
tors. eta vs tors. theta energy: -8.259
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -108.382051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.382051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.382051 (E_RNA)
where:
Base-Base interactions energy: -71.653
where: short stacking energy: -29.574
Base-Backbone interact. energy: -0.915
local terms energy: -35.813851
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.128
flat angles C4'-P-C4' energy: -6.852
flat angles P-C4'-P energy: -4.565
tors. eta vs tors. theta energy: -8.709
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -101.180243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.180243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.256934 (E_RNA)
where:
Base-Base interactions energy: -63.695
where: short stacking energy: -26.820
Base-Backbone interact. energy: -1.685
local terms energy: -35.877186
where:
bonds (distance) C4'-P energy: -7.506
bonds (distance) P-C4' energy: -8.002
flat angles C4'-P-C4' energy: -6.920
flat angles P-C4'-P energy: -6.708
tors. eta vs tors. theta energy: -6.741
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -103.855558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.855558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.896791 (E_RNA)
where:
Base-Base interactions energy: -67.410
where: short stacking energy: -25.197
Base-Backbone interact. energy: -1.165
local terms energy: -35.321200
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -7.128
flat angles C4'-P-C4' energy: -8.847
flat angles P-C4'-P energy: -5.149
tors. eta vs tors. theta energy: -5.933
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -108.146265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.146265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.146265 (E_RNA)
where:
Base-Base interactions energy: -71.162
where: short stacking energy: -29.474
Base-Backbone interact. energy: -0.575
local terms energy: -36.409260
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -7.712
flat angles P-C4'-P energy: -5.124
tors. eta vs tors. theta energy: -7.508
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -105.031154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.031154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.038798 (E_RNA)
where:
Base-Base interactions energy: -69.038
where: short stacking energy: -28.631
Base-Backbone interact. energy: -0.692
local terms energy: -35.309207
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -4.745
flat angles P-C4'-P energy: -4.499
tors. eta vs tors. theta energy: -8.003
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: 3
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -97.019402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.019402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.019402 (E_RNA)
where:
Base-Base interactions energy: -64.842
where: short stacking energy: -23.287
Base-Backbone interact. energy: -0.001
local terms energy: -32.176440
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -6.026
flat angles C4'-P-C4' energy: -7.399
flat angles P-C4'-P energy: -3.535
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: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -90.990276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.990276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.996048 (E_RNA)
where:
Base-Base interactions energy: -58.674
where: short stacking energy: -24.242
Base-Backbone interact. energy: 1.027
local terms energy: -33.348745
where:
bonds (distance) C4'-P energy: -7.020
bonds (distance) P-C4' energy: -5.769
flat angles C4'-P-C4' energy: -8.226
flat angles P-C4'-P energy: -6.559
tors. eta vs tors. theta energy: -5.775
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: 9, replica: 9
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -86.203462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.203462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.205489 (E_RNA)
where:
Base-Base interactions energy: -61.150
where: short stacking energy: -23.494
Base-Backbone interact. energy: -0.003
local terms energy: -25.052518
where:
bonds (distance) C4'-P energy: -5.502
bonds (distance) P-C4' energy: -6.075
flat angles C4'-P-C4' energy: -5.587
flat angles P-C4'-P energy: -2.304
tors. eta vs tors. theta energy: -5.585
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: 2
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -94.131320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.131320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.153958 (E_RNA)
where:
Base-Base interactions energy: -63.352
where: short stacking energy: -24.611
Base-Backbone interact. energy: -0.000
local terms energy: -30.801614
where:
bonds (distance) C4'-P energy: -6.656
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -3.134
flat angles P-C4'-P energy: -4.041
tors. eta vs tors. theta energy: -9.229
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: 10
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -107.079814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.079814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.101906 (E_RNA)
where:
Base-Base interactions energy: -69.992
where: short stacking energy: -26.654
Base-Backbone interact. energy: -1.884
local terms energy: -35.225817
where:
bonds (distance) C4'-P energy: -6.889
bonds (distance) P-C4' energy: -6.846
flat angles C4'-P-C4' energy: -7.286
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -7.183
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -104.411440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.411440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.411440 (E_RNA)
where:
Base-Base interactions energy: -64.769
where: short stacking energy: -27.757
Base-Backbone interact. energy: -0.001
local terms energy: -39.641357
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -8.157
flat angles P-C4'-P energy: -7.754
tors. eta vs tors. theta energy: -5.841
Dist. restrs. and SS energy: 0.000 (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: 99
Temperature: 1.000000
Total energy: -107.945340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.945340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.945340 (E_RNA)
where:
Base-Base interactions energy: -70.176
where: short stacking energy: -27.200
Base-Backbone interact. energy: -1.200
local terms energy: -36.569878
where:
bonds (distance) C4'-P energy: -6.318
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -6.704
flat angles P-C4'-P energy: -6.192
tors. eta vs tors. theta energy: -8.712
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -102.478008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.478008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.527622 (E_RNA)
where:
Base-Base interactions energy: -67.378
where: short stacking energy: -26.042
Base-Backbone interact. energy: -0.968
local terms energy: -34.181218
where:
bonds (distance) C4'-P energy: -7.199
bonds (distance) P-C4' energy: -6.762
flat angles C4'-P-C4' energy: -4.047
flat angles P-C4'-P energy: -6.834
tors. eta vs tors. theta energy: -9.339
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -100.873103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.873103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.910746 (E_RNA)
where:
Base-Base interactions energy: -62.447
where: short stacking energy: -22.340
Base-Backbone interact. energy: 0.052
local terms energy: -38.515861
where:
bonds (distance) C4'-P energy: -8.536
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.877
flat angles P-C4'-P energy: -7.292
tors. eta vs tors. theta energy: -6.232
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -93.962535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.962535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.962535 (E_RNA)
where:
Base-Base interactions energy: -66.958
where: short stacking energy: -28.696
Base-Backbone interact. energy: -0.205
local terms energy: -26.799775
where:
bonds (distance) C4'-P energy: -7.853
bonds (distance) P-C4' energy: -0.833
flat angles C4'-P-C4' energy: -8.190
flat angles P-C4'-P energy: -3.762
tors. eta vs tors. theta energy: -6.162
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: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -104.822408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.822408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.948300 (E_RNA)
where:
Base-Base interactions energy: -68.068
where: short stacking energy: -30.976
Base-Backbone interact. energy: -1.276
local terms energy: -35.603806
where:
bonds (distance) C4'-P energy: -7.328
bonds (distance) P-C4' energy: -5.566
flat angles C4'-P-C4' energy: -6.084
flat angles P-C4'-P energy: -7.450
tors. eta vs tors. theta energy: -9.176
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: 9
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -98.206959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.262724 (E_RNA)
where:
Base-Base interactions energy: -67.988
where: short stacking energy: -28.345
Base-Backbone interact. energy: -0.011
local terms energy: -30.263805
where:
bonds (distance) C4'-P energy: -4.748
bonds (distance) P-C4' energy: -6.597
flat angles C4'-P-C4' energy: -7.138
flat angles P-C4'-P energy: -5.973
tors. eta vs tors. theta energy: -5.808
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: 9, replica: 7
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -98.485587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.485587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.485587 (E_RNA)
where:
Base-Base interactions energy: -65.186
where: short stacking energy: -27.884
Base-Backbone interact. energy: -0.159
local terms energy: -33.140063
where:
bonds (distance) C4'-P energy: -6.798
bonds (distance) P-C4' energy: -7.544
flat angles C4'-P-C4' energy: -7.151
flat angles P-C4'-P energy: -4.365
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -95.222691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.222691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.222691 (E_RNA)
where:
Base-Base interactions energy: -65.803
where: short stacking energy: -27.100
Base-Backbone interact. energy: -0.001
local terms energy: -29.418310
where:
bonds (distance) C4'-P energy: -7.968
bonds (distance) P-C4' energy: -5.067
flat angles C4'-P-C4' energy: -7.141
flat angles P-C4'-P energy: -6.610
tors. eta vs tors. theta energy: -2.633
Dist. restrs. and SS energy: 0.000 (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: 100
Temperature: 0.900000
Total energy: -104.422250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.422250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.462721 (E_RNA)
where:
Base-Base interactions energy: -65.236
where: short stacking energy: -27.057
Base-Backbone interact. energy: -0.747
local terms energy: -38.479902
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -7.823
flat angles P-C4'-P energy: -7.078
tors. eta vs tors. theta energy: -7.509
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -107.077329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.077329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.089812 (E_RNA)
where:
Base-Base interactions energy: -70.947
where: short stacking energy: -28.635
Base-Backbone interact. energy: -0.689
local terms energy: -35.454462
where:
bonds (distance) C4'-P energy: -7.062
bonds (distance) P-C4' energy: -7.275
flat angles C4'-P-C4' energy: -7.283
flat angles P-C4'-P energy: -6.165
tors. eta vs tors. theta energy: -7.669
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: 8
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -105.096794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.096794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.133868 (E_RNA)
where:
Base-Base interactions energy: -71.421
where: short stacking energy: -31.620
Base-Backbone interact. energy: -0.442
local terms energy: -33.270783
where:
bonds (distance) C4'-P energy: -4.765
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -8.663
flat angles P-C4'-P energy: -4.487
tors. eta vs tors. theta energy: -7.237
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -104.950071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.950071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.950071 (E_RNA)
where:
Base-Base interactions energy: -70.196
where: short stacking energy: -28.113
Base-Backbone interact. energy: -0.029
local terms energy: -34.724839
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.018
flat angles P-C4'-P energy: -4.387
tors. eta vs tors. theta energy: -8.519
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -104.485156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.485156 (E_RNA)
where:
Base-Base interactions energy: -66.320
where: short stacking energy: -30.291
Base-Backbone interact. energy: -0.020
local terms energy: -38.144400
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -8.949
flat angles P-C4'-P energy: -5.259
tors. eta vs tors. theta energy: -7.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -98.490568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.490568 (E_RNA)
where:
Base-Base interactions energy: -65.497
where: short stacking energy: -24.587
Base-Backbone interact. energy: -0.000
local terms energy: -32.992821
where:
bonds (distance) C4'-P energy: -5.721
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -6.459
flat angles P-C4'-P energy: -5.002
tors. eta vs tors. theta energy: -6.910
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -103.001606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.093605 (E_RNA)
where:
Base-Base interactions energy: -67.557
where: short stacking energy: -30.340
Base-Backbone interact. energy: -0.000
local terms energy: -35.536373
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -7.658
flat angles P-C4'-P energy: -4.868
tors. eta vs tors. theta energy: -6.981
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -96.813168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.093541 (E_RNA)
where:
Base-Base interactions energy: -62.875
where: short stacking energy: -25.596
Base-Backbone interact. energy: -0.000
local terms energy: -34.218651
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -7.223
flat angles C4'-P-C4' energy: -5.869
flat angles P-C4'-P energy: -4.264
tors. eta vs tors. theta energy: -7.942
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -91.637050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.724925 (E_RNA)
where:
Base-Base interactions energy: -60.182
where: short stacking energy: -22.099
Base-Backbone interact. energy: -0.022
local terms energy: -31.520801
where:
bonds (distance) C4'-P energy: -7.187
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -5.915
flat angles P-C4'-P energy: -5.074
tors. eta vs tors. theta energy: -4.991
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: 10, replica: 2
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -81.354903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.354903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.419213 (E_RNA)
where:
Base-Base interactions energy: -54.374
where: short stacking energy: -24.089
Base-Backbone interact. energy: -0.100
local terms energy: -26.945922
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -3.710
flat angles P-C4'-P energy: -3.705
tors. eta vs tors. theta energy: -4.115
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -106.641200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.641200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.641200 (E_RNA)
where:
Base-Base interactions energy: -72.939
where: short stacking energy: -30.242
Base-Backbone interact. energy: -0.877
local terms energy: -32.825917
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.210
flat angles P-C4'-P energy: -4.545
tors. eta vs tors. theta energy: -5.791
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -106.425480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.425480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.425480 (E_RNA)
where:
Base-Base interactions energy: -70.234
where: short stacking energy: -27.944
Base-Backbone interact. energy: -0.029
local terms energy: -36.162479
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.714
flat angles P-C4'-P energy: -1.879
tors. eta vs tors. theta energy: -9.826
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -103.100319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.100319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.112413 (E_RNA)
where:
Base-Base interactions energy: -73.453
where: short stacking energy: -28.626
Base-Backbone interact. energy: -0.307
local terms energy: -29.352591
where:
bonds (distance) C4'-P energy: -1.832
bonds (distance) P-C4' energy: -6.653
flat angles C4'-P-C4' energy: -6.078
flat angles P-C4'-P energy: -5.426
tors. eta vs tors. theta energy: -9.364
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -105.168425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.168425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.207083 (E_RNA)
where:
Base-Base interactions energy: -69.848
where: short stacking energy: -28.311
Base-Backbone interact. energy: -0.105
local terms energy: -35.254970
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.728
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -4.640
tors. eta vs tors. theta energy: -7.288
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: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -100.662118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.662118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.707295 (E_RNA)
where:
Base-Base interactions energy: -69.709
where: short stacking energy: -31.509
Base-Backbone interact. energy: -0.002
local terms energy: -30.995872
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -2.663
flat angles P-C4'-P energy: -6.283
tors. eta vs tors. theta energy: -5.598
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: 9
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -99.955961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.955961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.955961 (E_RNA)
where:
Base-Base interactions energy: -68.389
where: short stacking energy: -29.149
Base-Backbone interact. energy: -0.321
local terms energy: -31.245859
where:
bonds (distance) C4'-P energy: -4.044
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -6.886
flat angles P-C4'-P energy: -4.172
tors. eta vs tors. theta energy: -8.367
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -98.938573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.938573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.967008 (E_RNA)
where:
Base-Base interactions energy: -69.709
where: short stacking energy: -28.870
Base-Backbone interact. energy: -1.000
local terms energy: -28.257351
where:
bonds (distance) C4'-P energy: -7.283
bonds (distance) P-C4' energy: -0.882
flat angles C4'-P-C4' energy: -7.496
flat angles P-C4'-P energy: -5.164
tors. eta vs tors. theta energy: -7.433
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -96.812407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.812407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.006870 (E_RNA)
where:
Base-Base interactions energy: -63.985
where: short stacking energy: -29.093
Base-Backbone interact. energy: -0.003
local terms energy: -33.018835
where:
bonds (distance) C4'-P energy: -7.021
bonds (distance) P-C4' energy: -8.840
flat angles C4'-P-C4' energy: -5.851
flat angles P-C4'-P energy: -3.622
tors. eta vs tors. theta energy: -7.684
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: 7
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -95.884138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.884138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.884138 (E_RNA)
where:
Base-Base interactions energy: -65.005
where: short stacking energy: -18.811
Base-Backbone interact. energy: -0.055
local terms energy: -30.824927
where:
bonds (distance) C4'-P energy: -6.958
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -9.164
flat angles P-C4'-P energy: -3.515
tors. eta vs tors. theta energy: -4.084
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -54.202678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.202678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -56.141436 (E_RNA)
where:
Base-Base interactions energy: -29.135
where: short stacking energy: -19.414
Base-Backbone interact. energy: -0.683
local terms energy: -26.323465
where:
bonds (distance) C4'-P energy: -3.456
bonds (distance) P-C4' energy: -5.505
flat angles C4'-P-C4' energy: -8.220
flat angles P-C4'-P energy: -5.703
tors. eta vs tors. theta energy: -3.439
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 8 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1413502
moves confirmed later: 1596240
all moves confirmed: 3009742
percent of confirmed moves: 1.881089
current total energy: -102.313218
recalc. total energy: -102.313218
replica 1 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1352649
moves confirmed later: 1517583
all moves confirmed: 2870232
percent of confirmed moves: 1.793895
current total energy: -83.309196
recalc. total energy: -83.309196
replica 10 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1319265
moves confirmed later: 1473279
all moves confirmed: 2792544
percent of confirmed moves: 1.745340
current total energy: -90.846542
recalc. total energy: -90.846542
replica 5 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1294379
moves confirmed later: 1453880
all moves confirmed: 2748259
percent of confirmed moves: 1.717662
current total energy: -87.064614
recalc. total energy: -87.064614
replica 9 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1329377
moves confirmed later: 1493378
all moves confirmed: 2822755
percent of confirmed moves: 1.764222
current total energy: -71.488025
recalc. total energy: -71.488025
replica 6 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1298141
moves confirmed later: 1454538
all moves confirmed: 2752679
percent of confirmed moves: 1.720424
current total energy: -84.819108
recalc. total energy: -84.819108
replica 4 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1375236
moves confirmed later: 1541620
all moves confirmed: 2916856
percent of confirmed moves: 1.823035
current total energy: -56.454152
recalc. total energy: -56.454152
replica 3 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1282180
moves confirmed later: 1432751
all moves confirmed: 2714931
percent of confirmed moves: 1.696832
current total energy: -46.906090
recalc. total energy: -46.906090
replica 7 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1297337
moves confirmed later: 1454313
all moves confirmed: 2751650
percent of confirmed moves: 1.719781
current total energy: -73.911671
recalc. total energy: -73.911671
replica 2 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1355079
moves confirmed later: 1517848
all moves confirmed: 2872927
percent of confirmed moves: 1.795579
current total energy: -35.376273
recalc. total energy: -35.376273
out arg RESULTS//1/Tetraloop_10_steps-cb6040cf_01
Time of doing 1600000 iterations: 152.609 seconds