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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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-4f518530/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4f518530/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: 2
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -103.509558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.532486 (E_RNA)
where:
Base-Base interactions energy: -68.975
where: short stacking energy: -28.844
Base-Backbone interact. energy: -0.394
local terms energy: -34.163646
where:
bonds (distance) C4'-P energy: -7.630
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -6.260
flat angles P-C4'-P energy: -3.313
tors. eta vs tors. theta energy: -7.923
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: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.486587 (E_RNA)
where:
Base-Base interactions energy: -66.386
where: short stacking energy: -27.870
Base-Backbone interact. energy: -0.686
local terms energy: -36.414522
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -5.481
tors. eta vs tors. theta energy: -7.828
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 2
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -108.452860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.452860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.452860 (E_RNA)
where:
Base-Base interactions energy: -71.533
where: short stacking energy: -30.146
Base-Backbone interact. energy: -0.307
local terms energy: -36.612251
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.284
flat angles P-C4'-P energy: -4.391
tors. eta vs tors. theta energy: -7.638
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -103.331918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.331918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.374905 (E_RNA)
where:
Base-Base interactions energy: -67.090
where: short stacking energy: -26.455
Base-Backbone interact. energy: -0.290
local terms energy: -35.994388
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.888
flat angles P-C4'-P energy: -5.629
tors. eta vs tors. theta energy: -4.978
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -103.175325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.211319 (E_RNA)
where:
Base-Base interactions energy: -64.254
where: short stacking energy: -22.957
Base-Backbone interact. energy: -0.277
local terms energy: -38.679593
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.949
flat angles P-C4'-P energy: -6.837
tors. eta vs tors. theta energy: -8.207
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 1
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -101.681771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.681771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.706745 (E_RNA)
where:
Base-Base interactions energy: -64.592
where: short stacking energy: -27.676
Base-Backbone interact. energy: -0.304
local terms energy: -36.810791
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -5.679
flat angles P-C4'-P energy: -6.846
tors. eta vs tors. theta energy: -8.898
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: 7, replica: 9
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -98.083985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.126041 (E_RNA)
where:
Base-Base interactions energy: -63.497
where: short stacking energy: -25.317
Base-Backbone interact. energy: -0.297
local terms energy: -34.332017
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -7.526
flat angles P-C4'-P energy: -3.759
tors. eta vs tors. theta energy: -7.713
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -96.455123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.455123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.455511 (E_RNA)
where:
Base-Base interactions energy: -65.333
where: short stacking energy: -25.428
Base-Backbone interact. energy: -0.000
local terms energy: -31.122310
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.044
flat angles C4'-P-C4' energy: -4.837
flat angles P-C4'-P energy: -5.817
tors. eta vs tors. theta energy: -4.865
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -97.120862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.120862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.155375 (E_RNA)
where:
Base-Base interactions energy: -65.007
where: short stacking energy: -28.147
Base-Backbone interact. energy: -0.043
local terms energy: -32.105311
where:
bonds (distance) C4'-P energy: -6.175
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -7.444
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -6.646
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 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: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -107.800873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.800873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.802049 (E_RNA)
where:
Base-Base interactions energy: -71.339
where: short stacking energy: -27.763
Base-Backbone interact. energy: -0.281
local terms energy: -36.182174
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -6.055
flat angles P-C4'-P energy: -4.702
tors. eta vs tors. theta energy: -9.539
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: 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: 4
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -103.739565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.765782 (E_RNA)
where:
Base-Base interactions energy: -66.771
where: short stacking energy: -28.354
Base-Backbone interact. energy: -1.738
local terms energy: -35.256613
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -6.735
flat angles P-C4'-P energy: -4.814
tors. eta vs tors. theta energy: -7.492
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: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -105.619544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.619544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.647321 (E_RNA)
where:
Base-Base interactions energy: -67.768
where: short stacking energy: -26.188
Base-Backbone interact. energy: 0.153
local terms energy: -38.031959
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -5.368
flat angles P-C4'-P energy: -7.553
tors. eta vs tors. theta energy: -8.323
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -92.335772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.335772 (E_RNA)
where:
Base-Base interactions energy: -63.739
where: short stacking energy: -24.457
Base-Backbone interact. energy: -0.456
local terms energy: -28.140244
where:
bonds (distance) C4'-P energy: -6.032
bonds (distance) P-C4' energy: -6.417
flat angles C4'-P-C4' energy: -8.222
flat angles P-C4'-P energy: -4.560
tors. eta vs tors. theta energy: -2.910
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: 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: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -97.391619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.391619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.405976 (E_RNA)
where:
Base-Base interactions energy: -64.830
where: short stacking energy: -25.605
Base-Backbone interact. energy: -0.402
local terms energy: -32.173793
where:
bonds (distance) C4'-P energy: -5.741
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -5.758
flat angles P-C4'-P energy: -7.161
tors. eta vs tors. theta energy: -5.797
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: 9
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -93.544042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.544042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.870158 (E_RNA)
where:
Base-Base interactions energy: -58.196
where: short stacking energy: -24.712
Base-Backbone interact. energy: -0.369
local terms energy: -36.305421
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -7.117
flat angles P-C4'-P energy: -4.064
tors. eta vs tors. theta energy: -7.852
Dist. restrs. and SS energy: 1.326 (S_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: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -76.739610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.739610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.897082 (E_RNA)
where:
Base-Base interactions energy: -52.097
where: short stacking energy: -20.504
Base-Backbone interact. energy: -0.006
local terms energy: -24.793424
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -5.452
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -1.297
tors. eta vs tors. theta energy: -4.984
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -108.490533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.526279 (E_RNA)
where:
Base-Base interactions energy: -71.466
where: short stacking energy: -30.649
Base-Backbone interact. energy: -0.875
local terms energy: -36.185274
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -9.483
flat angles P-C4'-P energy: -3.979
tors. eta vs tors. theta energy: -6.393
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: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -105.314220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.377425 (E_RNA)
where:
Base-Base interactions energy: -69.687
where: short stacking energy: -26.987
Base-Backbone interact. energy: -0.031
local terms energy: -35.659320
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.886
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -2.292
tors. eta vs tors. theta energy: -8.421
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: 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: 1
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -104.690211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.728787 (E_RNA)
where:
Base-Base interactions energy: -67.632
where: short stacking energy: -25.428
Base-Backbone interact. energy: -0.739
local terms energy: -36.357969
where:
bonds (distance) C4'-P energy: -8.425
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.734
flat angles P-C4'-P energy: -6.364
tors. eta vs tors. theta energy: -6.166
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: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -100.287990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.287990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.481976 (E_RNA)
where:
Base-Base interactions energy: -63.542
where: short stacking energy: -24.898
Base-Backbone interact. energy: -0.273
local terms energy: -36.666913
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -8.728
flat angles P-C4'-P energy: -4.716
tors. eta vs tors. theta energy: -6.411
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -99.534544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.669363 (E_RNA)
where:
Base-Base interactions energy: -62.333
where: short stacking energy: -27.838
Base-Backbone interact. energy: -0.443
local terms energy: -36.892695
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -7.944
flat angles P-C4'-P energy: -4.925
tors. eta vs tors. theta energy: -7.533
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -92.950115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.955120 (E_RNA)
where:
Base-Base interactions energy: -63.438
where: short stacking energy: -24.398
Base-Backbone interact. energy: -0.993
local terms energy: -28.524331
where:
bonds (distance) C4'-P energy: -6.929
bonds (distance) P-C4' energy: -6.579
flat angles C4'-P-C4' energy: -6.530
flat angles P-C4'-P energy: -1.732
tors. eta vs tors. theta energy: -6.754
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: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -92.147175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.147175 (E_RNA)
where:
Base-Base interactions energy: -61.905
where: short stacking energy: -20.694
Base-Backbone interact. energy: -0.269
local terms energy: -29.973072
where:
bonds (distance) C4'-P energy: -5.828
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -5.332
flat angles P-C4'-P energy: -2.390
tors. eta vs tors. theta energy: -7.829
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -90.774463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.774463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.812355 (E_RNA)
where:
Base-Base interactions energy: -57.208
where: short stacking energy: -20.260
Base-Backbone interact. energy: -0.030
local terms energy: -33.574093
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.315
flat angles C4'-P-C4' energy: -6.622
flat angles P-C4'-P energy: -5.864
tors. eta vs tors. theta energy: -5.447
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: 12
Temperature: 0.900000
Total energy: -107.879082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.892944 (E_RNA)
where:
Base-Base interactions energy: -71.335
where: short stacking energy: -30.871
Base-Backbone interact. energy: -0.119
local terms energy: -36.438895
where:
bonds (distance) C4'-P energy: -7.112
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -8.038
flat angles P-C4'-P energy: -6.135
tors. eta vs tors. theta energy: -7.623
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: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -105.868932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.868932 (E_RNA)
where:
Base-Base interactions energy: -66.751
where: short stacking energy: -25.526
Base-Backbone interact. energy: -1.243
local terms energy: -37.874590
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -7.317
flat angles P-C4'-P energy: -7.422
tors. eta vs tors. theta energy: -6.488
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -108.107078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.107078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.160251 (E_RNA)
where:
Base-Base interactions energy: -66.115
where: short stacking energy: -24.953
Base-Backbone interact. energy: -0.748
local terms energy: -41.297110
where:
bonds (distance) C4'-P energy: -8.590
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -7.567
flat angles P-C4'-P energy: -7.109
tors. eta vs tors. theta energy: -8.966
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -103.087531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.087531 (E_RNA)
where:
Base-Base interactions energy: -69.410
where: short stacking energy: -25.897
Base-Backbone interact. energy: -2.244
local terms energy: -31.434108
where:
bonds (distance) C4'-P energy: -8.064
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -3.494
flat angles P-C4'-P energy: -4.348
tors. eta vs tors. theta energy: -8.173
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -98.632413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.632413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.635230 (E_RNA)
where:
Base-Base interactions energy: -68.283
where: short stacking energy: -24.810
Base-Backbone interact. energy: -0.174
local terms energy: -30.177594
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -1.500
flat angles P-C4'-P energy: -4.530
tors. eta vs tors. theta energy: -8.571
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: 10
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -96.712634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.712634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.712634 (E_RNA)
where:
Base-Base interactions energy: -63.174
where: short stacking energy: -26.243
Base-Backbone interact. energy: -2.436
local terms energy: -31.103266
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -2.978
flat angles P-C4'-P energy: -5.042
tors. eta vs tors. theta energy: -7.983
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -91.442467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.442467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.573891 (E_RNA)
where:
Base-Base interactions energy: -59.388
where: short stacking energy: -23.806
Base-Backbone interact. energy: -0.000
local terms energy: -32.185766
where:
bonds (distance) C4'-P energy: -8.077
bonds (distance) P-C4' energy: -6.241
flat angles C4'-P-C4' energy: -7.118
flat angles P-C4'-P energy: -5.588
tors. eta vs tors. theta energy: -5.162
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -99.946703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.946703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.966584 (E_RNA)
where:
Base-Base interactions energy: -65.583
where: short stacking energy: -24.477
Base-Backbone interact. energy: -0.064
local terms energy: -34.319084
where:
bonds (distance) C4'-P energy: -7.175
bonds (distance) P-C4' energy: -7.125
flat angles C4'-P-C4' energy: -6.808
flat angles P-C4'-P energy: -4.341
tors. eta vs tors. theta energy: -8.871
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: 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: -106.609577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.609577 (E_RNA)
where:
Base-Base interactions energy: -68.031
where: short stacking energy: -29.547
Base-Backbone interact. energy: -0.918
local terms energy: -37.659697
where:
bonds (distance) C4'-P energy: -5.669
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -8.773
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: -8.675
Dist. restrs. and SS energy: -0.000 (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: 13
Temperature: 0.950000
Total energy: -105.693716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.693716 (E_RNA)
where:
Base-Base interactions energy: -72.842
where: short stacking energy: -30.256
Base-Backbone interact. energy: -0.770
local terms energy: -32.081711
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -5.571
flat angles P-C4'-P energy: -5.554
tors. eta vs tors. theta energy: -6.045
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: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -106.323849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.323849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.390829 (E_RNA)
where:
Base-Base interactions energy: -70.675
where: short stacking energy: -27.811
Base-Backbone interact. energy: 0.761
local terms energy: -36.476787
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -6.557
flat angles C4'-P-C4' energy: -8.956
flat angles P-C4'-P energy: -6.101
tors. eta vs tors. theta energy: -7.399
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: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -104.058687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.058687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.314070 (E_RNA)
where:
Base-Base interactions energy: -65.061
where: short stacking energy: -25.959
Base-Backbone interact. energy: -0.006
local terms energy: -39.247141
where:
bonds (distance) C4'-P energy: -7.878
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -9.020
flat angles P-C4'-P energy: -4.572
tors. eta vs tors. theta energy: -8.693
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 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: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -93.597446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.597446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.597446 (E_RNA)
where:
Base-Base interactions energy: -62.411
where: short stacking energy: -28.272
Base-Backbone interact. energy: -0.000
local terms energy: -31.186613
where:
bonds (distance) C4'-P energy: -5.705
bonds (distance) P-C4' energy: -5.034
flat angles C4'-P-C4' energy: -6.383
flat angles P-C4'-P energy: -4.634
tors. eta vs tors. theta energy: -9.431
Dist. restrs. and SS energy: -0.000 (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: 13
Temperature: 1.200000
Total energy: -94.443480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.443480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.481541 (E_RNA)
where:
Base-Base interactions energy: -59.456
where: short stacking energy: -20.505
Base-Backbone interact. energy: -0.816
local terms energy: -34.209869
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -3.199
tors. eta vs tors. theta energy: -7.028
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: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -92.958471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.958471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.958471 (E_RNA)
where:
Base-Base interactions energy: -63.123
where: short stacking energy: -24.716
Base-Backbone interact. energy: -0.906
local terms energy: -28.929465
where:
bonds (distance) C4'-P energy: -4.844
bonds (distance) P-C4' energy: -6.333
flat angles C4'-P-C4' energy: -5.180
flat angles P-C4'-P energy: -4.784
tors. eta vs tors. theta energy: -7.789
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -89.532672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.620407 (E_RNA)
where:
Base-Base interactions energy: -64.581
where: short stacking energy: -25.695
Base-Backbone interact. energy: -0.082
local terms energy: -24.956901
where:
bonds (distance) C4'-P energy: -6.147
bonds (distance) P-C4' energy: -3.624
flat angles C4'-P-C4' energy: -5.159
flat angles P-C4'-P energy: -6.029
tors. eta vs tors. theta energy: -3.997
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: 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: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -107.262175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.262175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.315522 (E_RNA)
where:
Base-Base interactions energy: -69.936
where: short stacking energy: -27.247
Base-Backbone interact. energy: -0.507
local terms energy: -36.872653
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -7.789
flat angles C4'-P-C4' energy: -7.997
flat angles P-C4'-P energy: -4.890
tors. eta vs tors. theta energy: -8.165
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: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -106.678723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.678723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.696109 (E_RNA)
where:
Base-Base interactions energy: -72.581
where: short stacking energy: -30.055
Base-Backbone interact. energy: -0.564
local terms energy: -33.551476
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -4.523
flat angles P-C4'-P energy: -6.376
tors. eta vs tors. theta energy: -6.988
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: 5
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -103.425485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.425485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.425546 (E_RNA)
where:
Base-Base interactions energy: -70.754
where: short stacking energy: -30.710
Base-Backbone interact. energy: 0.379
local terms energy: -33.050758
where:
bonds (distance) C4'-P energy: -5.158
bonds (distance) P-C4' energy: -8.784
flat angles C4'-P-C4' energy: -6.371
flat angles P-C4'-P energy: -4.664
tors. eta vs tors. theta energy: -8.074
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -104.060878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.060878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.089652 (E_RNA)
where:
Base-Base interactions energy: -68.967
where: short stacking energy: -26.577
Base-Backbone interact. energy: -1.539
local terms energy: -33.583651
where:
bonds (distance) C4'-P energy: -7.236
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -6.106
flat angles P-C4'-P energy: -5.515
tors. eta vs tors. theta energy: -7.227
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: 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: 10
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -98.282720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.282720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.282720 (E_RNA)
where:
Base-Base interactions energy: -69.325
where: short stacking energy: -33.716
Base-Backbone interact. energy: -0.253
local terms energy: -28.704711
where:
bonds (distance) C4'-P energy: -5.198
bonds (distance) P-C4' energy: -7.597
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -1.517
tors. eta vs tors. theta energy: -8.165
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -96.255851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.255851 (E_RNA)
where:
Base-Base interactions energy: -64.324
where: short stacking energy: -24.058
Base-Backbone interact. energy: -0.906
local terms energy: -31.025819
where:
bonds (distance) C4'-P energy: -4.844
bonds (distance) P-C4' energy: -8.355
flat angles C4'-P-C4' energy: -5.269
flat angles P-C4'-P energy: -4.784
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: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -94.893598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.893598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.024661 (E_RNA)
where:
Base-Base interactions energy: -62.966
where: short stacking energy: -27.318
Base-Backbone interact. energy: -0.428
local terms energy: -31.631525
where:
bonds (distance) C4'-P energy: -6.392
bonds (distance) P-C4' energy: -7.564
flat angles C4'-P-C4' energy: -5.576
flat angles P-C4'-P energy: -3.981
tors. eta vs tors. theta energy: -8.120
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 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: 9
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -95.758889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.758889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.758889 (E_RNA)
where:
Base-Base interactions energy: -60.230
where: short stacking energy: -23.743
Base-Backbone interact. energy: -0.059
local terms energy: -35.469690
where:
bonds (distance) C4'-P energy: -6.867
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -8.235
flat angles P-C4'-P energy: -5.150
tors. eta vs tors. theta energy: -6.644
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -108.538556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.584472 (E_RNA)
where:
Base-Base interactions energy: -71.483
where: short stacking energy: -31.210
Base-Backbone interact. energy: -1.147
local terms energy: -35.954852
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -8.265
flat angles P-C4'-P energy: -3.011
tors. eta vs tors. theta energy: -7.156
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: 2
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -108.385882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.385882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.446413 (E_RNA)
where:
Base-Base interactions energy: -70.917
where: short stacking energy: -29.355
Base-Backbone interact. energy: -0.856
local terms energy: -36.672787
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -8.115
flat angles P-C4'-P energy: -6.747
tors. eta vs tors. theta energy: -5.834
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -103.602692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.602692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.602692 (E_RNA)
where:
Base-Base interactions energy: -65.209
where: short stacking energy: -25.153
Base-Backbone interact. energy: -0.033
local terms energy: -38.360699
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.610
flat angles P-C4'-P energy: -6.670
tors. eta vs tors. theta energy: -6.346
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 4
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -101.321366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.321366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.402166 (E_RNA)
where:
Base-Base interactions energy: -70.971
where: short stacking energy: -29.924
Base-Backbone interact. energy: -0.609
local terms energy: -29.823072
where:
bonds (distance) C4'-P energy: -6.094
bonds (distance) P-C4' energy: -6.836
flat angles C4'-P-C4' energy: -7.366
flat angles P-C4'-P energy: -5.257
tors. eta vs tors. theta energy: -4.269
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: 10
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -100.888353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.888353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.945043 (E_RNA)
where:
Base-Base interactions energy: -65.776
where: short stacking energy: -26.168
Base-Backbone interact. energy: -0.133
local terms energy: -35.035787
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -7.695
flat angles P-C4'-P energy: -1.979
tors. eta vs tors. theta energy: -8.399
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -99.182086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.182086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.195882 (E_RNA)
where:
Base-Base interactions energy: -65.357
where: short stacking energy: -25.523
Base-Backbone interact. energy: -1.643
local terms energy: -32.195700
where:
bonds (distance) C4'-P energy: -6.293
bonds (distance) P-C4' energy: -4.744
flat angles C4'-P-C4' energy: -8.354
flat angles P-C4'-P energy: -5.508
tors. eta vs tors. theta energy: -7.297
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: 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: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -93.004486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.004486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.005811 (E_RNA)
where:
Base-Base interactions energy: -60.715
where: short stacking energy: -21.954
Base-Backbone interact. energy: -0.346
local terms energy: -31.945213
where:
bonds (distance) C4'-P energy: -7.716
bonds (distance) P-C4' energy: -7.252
flat angles C4'-P-C4' energy: -7.267
flat angles P-C4'-P energy: -6.257
tors. eta vs tors. theta energy: -3.452
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: 10, replica: 9
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -97.041974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.041974 (E_RNA)
where:
Base-Base interactions energy: -65.362
where: short stacking energy: -26.003
Base-Backbone interact. energy: -0.296
local terms energy: -31.383993
where:
bonds (distance) C4'-P energy: -3.552
bonds (distance) P-C4' energy: -9.076
flat angles C4'-P-C4' energy: -5.689
flat angles P-C4'-P energy: -4.211
tors. eta vs tors. theta energy: -8.856
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -110.448508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.503668 (E_RNA)
where:
Base-Base interactions energy: -73.239
where: short stacking energy: -30.781
Base-Backbone interact. energy: 0.124
local terms energy: -37.388049
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -8.330
flat angles C4'-P-C4' energy: -9.100
flat angles P-C4'-P energy: -4.195
tors. eta vs tors. theta energy: -6.851
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: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -106.537496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.539803 (E_RNA)
where:
Base-Base interactions energy: -68.702
where: short stacking energy: -27.730
Base-Backbone interact. energy: -1.071
local terms energy: -36.766651
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -8.510
flat angles P-C4'-P energy: -3.543
tors. eta vs tors. theta energy: -8.315
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 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: 5
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -101.908673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.908673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.046870 (E_RNA)
where:
Base-Base interactions energy: -67.644
where: short stacking energy: -28.242
Base-Backbone interact. energy: -1.280
local terms energy: -33.122985
where:
bonds (distance) C4'-P energy: -6.511
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -7.913
flat angles P-C4'-P energy: -4.603
tors. eta vs tors. theta energy: -6.100
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: 16
Temperature: 1.100000
Total energy: -98.191761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.191761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.191761 (E_RNA)
where:
Base-Base interactions energy: -62.913
where: short stacking energy: -24.400
Base-Backbone interact. energy: -0.672
local terms energy: -34.605844
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.507
flat angles P-C4'-P energy: -2.896
tors. eta vs tors. theta energy: -9.686
Dist. restrs. and SS energy: -0.000 (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: 16
Temperature: 1.150000
Total energy: -99.727011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.727011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.727011 (E_RNA)
where:
Base-Base interactions energy: -70.338
where: short stacking energy: -30.497
Base-Backbone interact. energy: -1.265
local terms energy: -28.123871
where:
bonds (distance) C4'-P energy: -4.855
bonds (distance) P-C4' energy: -7.876
flat angles C4'-P-C4' energy: -5.511
flat angles P-C4'-P energy: -3.896
tors. eta vs tors. theta energy: -5.986
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: 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: 8
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -96.407159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.407159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.480465 (E_RNA)
where:
Base-Base interactions energy: -70.145
where: short stacking energy: -26.109
Base-Backbone interact. energy: -1.590
local terms energy: -24.745536
where:
bonds (distance) C4'-P energy: -6.056
bonds (distance) P-C4' energy: -2.858
flat angles C4'-P-C4' energy: -7.616
flat angles P-C4'-P energy: -1.226
tors. eta vs tors. theta energy: -6.990
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: 9, replica: 9
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -93.664878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.664878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.664878 (E_RNA)
where:
Base-Base interactions energy: -66.255
where: short stacking energy: -27.806
Base-Backbone interact. energy: -0.187
local terms energy: -27.223363
where:
bonds (distance) C4'-P energy: -5.179
bonds (distance) P-C4' energy: -6.879
flat angles C4'-P-C4' energy: -4.119
flat angles P-C4'-P energy: -3.300
tors. eta vs tors. theta energy: -7.746
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -90.208718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.277080 (E_RNA)
where:
Base-Base interactions energy: -59.431
where: short stacking energy: -24.015
Base-Backbone interact. energy: -0.060
local terms energy: -30.785417
where:
bonds (distance) C4'-P energy: -4.925
bonds (distance) P-C4' energy: -5.436
flat angles C4'-P-C4' energy: -6.659
flat angles P-C4'-P energy: -5.996
tors. eta vs tors. theta energy: -7.769
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: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -113.809638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.826351 (E_RNA)
where:
Base-Base interactions energy: -75.964
where: short stacking energy: -31.453
Base-Backbone interact. energy: -0.962
local terms energy: -36.900586
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -7.188
flat angles P-C4'-P energy: -5.884
tors. eta vs tors. theta energy: -6.841
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 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: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -105.464317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.464317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.464317 (E_RNA)
where:
Base-Base interactions energy: -68.115
where: short stacking energy: -31.974
Base-Backbone interact. energy: -0.001
local terms energy: -37.349246
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -6.675
tors. eta vs tors. theta energy: -7.096
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -101.956969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.956969 (E_RNA)
where:
Base-Base interactions energy: -65.845
where: short stacking energy: -26.845
Base-Backbone interact. energy: -0.591
local terms energy: -35.521201
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -7.917
flat angles C4'-P-C4' energy: -7.214
flat angles P-C4'-P energy: -5.050
tors. eta vs tors. theta energy: -8.526
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: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -102.746645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.746645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.829756 (E_RNA)
where:
Base-Base interactions energy: -70.108
where: short stacking energy: -25.904
Base-Backbone interact. energy: -0.001
local terms energy: -32.720535
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -8.292
flat angles P-C4'-P energy: -2.850
tors. eta vs tors. theta energy: -6.701
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: 17
Temperature: 1.150000
Total energy: -97.918123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.921810 (E_RNA)
where:
Base-Base interactions energy: -68.131
where: short stacking energy: -26.175
Base-Backbone interact. energy: -0.266
local terms energy: -29.524685
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -6.450
flat angles C4'-P-C4' energy: -5.811
flat angles P-C4'-P energy: -4.945
tors. eta vs tors. theta energy: -5.911
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: 6
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -100.362178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.362178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.369278 (E_RNA)
where:
Base-Base interactions energy: -70.255
where: short stacking energy: -27.911
Base-Backbone interact. energy: -0.589
local terms energy: -29.525202
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -7.200
flat angles C4'-P-C4' energy: -2.703
flat angles P-C4'-P energy: -5.276
tors. eta vs tors. theta energy: -7.520
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -90.832954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.832954 (E_RNA)
where:
Base-Base interactions energy: -63.672
where: short stacking energy: -25.197
Base-Backbone interact. energy: -1.561
local terms energy: -25.600225
where:
bonds (distance) C4'-P energy: -0.451
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -8.080
flat angles P-C4'-P energy: -4.018
tors. eta vs tors. theta energy: -4.840
Dist. restrs. and SS energy: -0.000 (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: 17
Temperature: 1.300000
Total energy: -90.217744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.217744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.313273 (E_RNA)
where:
Base-Base interactions energy: -56.502
where: short stacking energy: -27.491
Base-Backbone interact. energy: -0.000
local terms energy: -33.811256
where:
bonds (distance) C4'-P energy: -7.175
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -5.534
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -8.066
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: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -88.406479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.406479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.433817 (E_RNA)
where:
Base-Base interactions energy: -58.572
where: short stacking energy: -18.587
Base-Backbone interact. energy: -0.560
local terms energy: -29.302110
where:
bonds (distance) C4'-P energy: -5.894
bonds (distance) P-C4' energy: -3.032
flat angles C4'-P-C4' energy: -8.038
flat angles P-C4'-P energy: -6.053
tors. eta vs tors. theta energy: -6.285
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 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: 2
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -108.194995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.194995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.250842 (E_RNA)
where:
Base-Base interactions energy: -72.083
where: short stacking energy: -31.028
Base-Backbone interact. energy: -0.493
local terms energy: -35.675343
where:
bonds (distance) C4'-P energy: -6.835
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.271
flat angles P-C4'-P energy: -3.165
tors. eta vs tors. theta energy: -8.317
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -103.933472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.971164 (E_RNA)
where:
Base-Base interactions energy: -73.086
where: short stacking energy: -30.912
Base-Backbone interact. energy: 0.321
local terms energy: -31.206518
where:
bonds (distance) C4'-P energy: -7.899
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -4.431
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -5.733
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: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -97.965990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.965990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.965990 (E_RNA)
where:
Base-Base interactions energy: -66.992
where: short stacking energy: -26.292
Base-Backbone interact. energy: 1.521
local terms energy: -32.494966
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -4.862
flat angles P-C4'-P energy: -4.347
tors. eta vs tors. theta energy: -7.299
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: 5, replica: 10
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -98.836087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.987292 (E_RNA)
where:
Base-Base interactions energy: -67.775
where: short stacking energy: -26.821
Base-Backbone interact. energy: -0.689
local terms energy: -30.522782
where:
bonds (distance) C4'-P energy: -5.356
bonds (distance) P-C4' energy: -4.864
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -3.264
tors. eta vs tors. theta energy: -8.665
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: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -98.289759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.289759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.289759 (E_RNA)
where:
Base-Base interactions energy: -62.586
where: short stacking energy: -23.808
Base-Backbone interact. energy: -0.402
local terms energy: -35.301444
where:
bonds (distance) C4'-P energy: -6.566
bonds (distance) P-C4' energy: -6.685
flat angles C4'-P-C4' energy: -8.245
flat angles P-C4'-P energy: -4.893
tors. eta vs tors. theta energy: -8.912
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -96.040522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.040522 (E_RNA)
where:
Base-Base interactions energy: -61.303
where: short stacking energy: -21.868
Base-Backbone interact. energy: 0.717
local terms energy: -35.455055
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -9.282
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -4.979
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -95.101896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.101896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.191308 (E_RNA)
where:
Base-Base interactions energy: -60.626
where: short stacking energy: -25.101
Base-Backbone interact. energy: -0.824
local terms energy: -33.740966
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -7.045
flat angles C4'-P-C4' energy: -6.669
flat angles P-C4'-P energy: -5.221
tors. eta vs tors. theta energy: -6.072
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -97.774991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.774991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.010389 (E_RNA)
where:
Base-Base interactions energy: -64.089
where: short stacking energy: -24.818
Base-Backbone interact. energy: -0.312
local terms energy: -33.609568
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -8.570
flat angles C4'-P-C4' energy: -4.882
flat angles P-C4'-P energy: -5.312
tors. eta vs tors. theta energy: -7.771
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -81.443589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.443589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.500946 (E_RNA)
where:
Base-Base interactions energy: -55.919
where: short stacking energy: -21.619
Base-Backbone interact. energy: -0.046
local terms energy: -25.535914
where:
bonds (distance) C4'-P energy: -7.716
bonds (distance) P-C4' energy: -5.574
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -0.476
tors. eta vs tors. theta energy: -4.777
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: 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: 5
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -103.695090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.715873 (E_RNA)
where:
Base-Base interactions energy: -68.840
where: short stacking energy: -27.738
Base-Backbone interact. energy: -0.428
local terms energy: -34.447911
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -7.114
flat angles P-C4'-P energy: -5.190
tors. eta vs tors. theta energy: -6.266
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: 2
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -103.216770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.216770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.243989 (E_RNA)
where:
Base-Base interactions energy: -70.109
where: short stacking energy: -27.395
Base-Backbone interact. energy: -0.411
local terms energy: -32.724749
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.628
flat angles C4'-P-C4' energy: -8.023
flat angles P-C4'-P energy: -6.876
tors. eta vs tors. theta energy: -3.432
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -104.449642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.449642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.449642 (E_RNA)
where:
Base-Base interactions energy: -70.151
where: short stacking energy: -26.696
Base-Backbone interact. energy: -0.102
local terms energy: -34.196552
where:
bonds (distance) C4'-P energy: -5.179
bonds (distance) P-C4' energy: -6.097
flat angles C4'-P-C4' energy: -8.902
flat angles P-C4'-P energy: -4.464
tors. eta vs tors. theta energy: -9.554
Dist. restrs. and SS energy: 0.000 (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: 19
Temperature: 1.100000
Total energy: -100.553312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.682444 (E_RNA)
where:
Base-Base interactions energy: -64.204
where: short stacking energy: -25.992
Base-Backbone interact. energy: -0.590
local terms energy: -35.888344
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.216
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -7.181
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: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -103.151183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.151183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.228709 (E_RNA)
where:
Base-Base interactions energy: -70.439
where: short stacking energy: -26.916
Base-Backbone interact. energy: -0.320
local terms energy: -32.469060
where:
bonds (distance) C4'-P energy: -6.863
bonds (distance) P-C4' energy: -6.582
flat angles C4'-P-C4' energy: -7.903
flat angles P-C4'-P energy: -5.212
tors. eta vs tors. theta energy: -5.909
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: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -95.453260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.453260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.453260 (E_RNA)
where:
Base-Base interactions energy: -58.757
where: short stacking energy: -25.528
Base-Backbone interact. energy: -0.010
local terms energy: -36.686038
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -5.668
flat angles C4'-P-C4' energy: -8.334
flat angles P-C4'-P energy: -6.992
tors. eta vs tors. theta energy: -7.296
Dist. restrs. and SS energy: -0.000 (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: 19
Temperature: 1.250000
Total energy: -89.399818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.399818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.474504 (E_RNA)
where:
Base-Base interactions energy: -60.935
where: short stacking energy: -23.124
Base-Backbone interact. energy: -0.251
local terms energy: -28.288289
where:
bonds (distance) C4'-P energy: -7.497
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -5.222
flat angles P-C4'-P energy: -3.613
tors. eta vs tors. theta energy: -4.071
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -91.482181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.493779 (E_RNA)
where:
Base-Base interactions energy: -66.443
where: short stacking energy: -24.789
Base-Backbone interact. energy: 1.814
local terms energy: -26.864871
where:
bonds (distance) C4'-P energy: -4.772
bonds (distance) P-C4' energy: -6.154
flat angles C4'-P-C4' energy: -4.123
flat angles P-C4'-P energy: -5.751
tors. eta vs tors. theta energy: -6.065
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: 8
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -90.988240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.988240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.025953 (E_RNA)
where:
Base-Base interactions energy: -64.400
where: short stacking energy: -26.327
Base-Backbone interact. energy: -0.039
local terms energy: -26.586912
where:
bonds (distance) C4'-P energy: -2.516
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -4.301
flat angles P-C4'-P energy: -4.856
tors. eta vs tors. theta energy: -6.870
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: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -107.062250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.062250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.062250 (E_RNA)
where:
Base-Base interactions energy: -70.288
where: short stacking energy: -27.652
Base-Backbone interact. energy: -1.002
local terms energy: -35.772071
where:
bonds (distance) C4'-P energy: -8.751
bonds (distance) P-C4' energy: -7.284
flat angles C4'-P-C4' energy: -7.805
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -5.577
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: 2, replica: 5
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -110.100748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.107092 (E_RNA)
where:
Base-Base interactions energy: -71.800
where: short stacking energy: -29.592
Base-Backbone interact. energy: -0.764
local terms energy: -37.542390
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.533
flat angles P-C4'-P energy: -3.927
tors. eta vs tors. theta energy: -8.595
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -102.132175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.137047 (E_RNA)
where:
Base-Base interactions energy: -62.217
where: short stacking energy: -23.000
Base-Backbone interact. energy: -1.015
local terms energy: -38.905536
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -7.917
flat angles C4'-P-C4' energy: -8.374
flat angles P-C4'-P energy: -6.652
tors. eta vs tors. theta energy: -7.700
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -98.417381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.417381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.417381 (E_RNA)
where:
Base-Base interactions energy: -66.842
where: short stacking energy: -28.177
Base-Backbone interact. energy: -0.212
local terms energy: -31.363024
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -7.198
flat angles C4'-P-C4' energy: -3.683
flat angles P-C4'-P energy: -5.339
tors. eta vs tors. theta energy: -7.856
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: 5, replica: 9
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -103.040032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.040032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.046134 (E_RNA)
where:
Base-Base interactions energy: -70.186
where: short stacking energy: -28.439
Base-Backbone interact. energy: -1.435
local terms energy: -31.425690
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -4.350
flat angles C4'-P-C4' energy: -8.326
flat angles P-C4'-P energy: -4.098
tors. eta vs tors. theta energy: -6.310
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: 10
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -101.332400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.332400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.334321 (E_RNA)
where:
Base-Base interactions energy: -67.911
where: short stacking energy: -27.460
Base-Backbone interact. energy: -0.000
local terms energy: -33.422929
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -6.839
flat angles P-C4'-P energy: -4.176
tors. eta vs tors. theta energy: -6.088
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: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -93.755796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.755796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.805472 (E_RNA)
where:
Base-Base interactions energy: -59.442
where: short stacking energy: -20.620
Base-Backbone interact. energy: -0.420
local terms energy: -33.943450
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -6.029
flat angles P-C4'-P energy: -6.928
tors. eta vs tors. theta energy: -6.461
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: 20
Temperature: 1.250000
Total energy: -94.847202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.109274 (E_RNA)
where:
Base-Base interactions energy: -63.368
where: short stacking energy: -24.733
Base-Backbone interact. energy: -0.001
local terms energy: -31.740415
where:
bonds (distance) C4'-P energy: -5.183
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -4.152
flat angles P-C4'-P energy: -4.773
tors. eta vs tors. theta energy: -8.576
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: 9, replica: 8
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -93.752122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.752122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.752122 (E_RNA)
where:
Base-Base interactions energy: -61.084
where: short stacking energy: -22.800
Base-Backbone interact. energy: -2.004
local terms energy: -30.663892
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -5.974
flat angles C4'-P-C4' energy: -8.493
flat angles P-C4'-P energy: -5.346
tors. eta vs tors. theta energy: -3.999
Dist. restrs. and SS energy: -0.000 (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: 20
Temperature: 1.350000
Total energy: -92.714374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.714374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.716049 (E_RNA)
where:
Base-Base interactions energy: -60.617
where: short stacking energy: -21.569
Base-Backbone interact. energy: -1.297
local terms energy: -30.801516
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -6.026
flat angles C4'-P-C4' energy: -4.238
flat angles P-C4'-P energy: -6.033
tors. eta vs tors. theta energy: -6.944
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: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -106.807647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.807647 (E_RNA)
where:
Base-Base interactions energy: -72.569
where: short stacking energy: -29.610
Base-Backbone interact. energy: -0.477
local terms energy: -33.761665
where:
bonds (distance) C4'-P energy: -6.391
bonds (distance) P-C4' energy: -6.861
flat angles C4'-P-C4' energy: -9.219
flat angles P-C4'-P energy: -3.222
tors. eta vs tors. theta energy: -8.068
Dist. restrs. and SS energy: 0.000 (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: 21
Temperature: 0.950000
Total energy: -107.043762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.043762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.043762 (E_RNA)
where:
Base-Base interactions energy: -70.966
where: short stacking energy: -28.580
Base-Backbone interact. energy: -0.956
local terms energy: -35.121437
where:
bonds (distance) C4'-P energy: -6.449
bonds (distance) P-C4' energy: -7.178
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -6.648
tors. eta vs tors. theta energy: -7.252
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -102.489657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.489657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.527761 (E_RNA)
where:
Base-Base interactions energy: -66.751
where: short stacking energy: -27.108
Base-Backbone interact. energy: -0.476
local terms energy: -35.300885
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -7.764
flat angles C4'-P-C4' energy: -7.440
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -6.089
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: 9
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -103.851895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.851895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.912297 (E_RNA)
where:
Base-Base interactions energy: -68.107
where: short stacking energy: -25.115
Base-Backbone interact. energy: -0.422
local terms energy: -35.383478
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -5.931
flat angles C4'-P-C4' energy: -7.725
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -8.911
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -103.270861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.270861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.422535 (E_RNA)
where:
Base-Base interactions energy: -68.087
where: short stacking energy: -27.414
Base-Backbone interact. energy: -0.759
local terms energy: -34.576492
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -6.572
flat angles C4'-P-C4' energy: -7.369
flat angles P-C4'-P energy: -6.678
tors. eta vs tors. theta energy: -6.982
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -100.098957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.098957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.098957 (E_RNA)
where:
Base-Base interactions energy: -67.137
where: short stacking energy: -24.743
Base-Backbone interact. energy: -0.098
local terms energy: -32.863899
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -6.023
flat angles C4'-P-C4' energy: -8.301
flat angles P-C4'-P energy: -5.425
tors. eta vs tors. theta energy: -4.596
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: 7, replica: 10
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -98.135732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.135732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.202017 (E_RNA)
where:
Base-Base interactions energy: -65.561
where: short stacking energy: -28.438
Base-Backbone interact. energy: -0.001
local terms energy: -32.639616
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -3.803
flat angles P-C4'-P energy: -6.832
tors. eta vs tors. theta energy: -6.786
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -97.065885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.102184 (E_RNA)
where:
Base-Base interactions energy: -64.419
where: short stacking energy: -30.198
Base-Backbone interact. energy: -0.119
local terms energy: -32.564559
where:
bonds (distance) C4'-P energy: -5.129
bonds (distance) P-C4' energy: -7.876
flat angles C4'-P-C4' energy: -6.374
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -7.529
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: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -96.889288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.889288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.889288 (E_RNA)
where:
Base-Base interactions energy: -63.083
where: short stacking energy: -28.233
Base-Backbone interact. energy: -0.333
local terms energy: -33.472847
where:
bonds (distance) C4'-P energy: -4.562
bonds (distance) P-C4' energy: -5.898
flat angles C4'-P-C4' energy: -6.603
flat angles P-C4'-P energy: -6.678
tors. eta vs tors. theta energy: -9.732
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -86.875962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.875962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.017207 (E_RNA)
where:
Base-Base interactions energy: -61.861
where: short stacking energy: -20.739
Base-Backbone interact. energy: -0.098
local terms energy: -25.057630
where:
bonds (distance) C4'-P energy: -4.367
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -6.270
flat angles P-C4'-P energy: -2.110
tors. eta vs tors. theta energy: -4.689
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -110.253791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.253791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.253791 (E_RNA)
where:
Base-Base interactions energy: -70.835
where: short stacking energy: -28.608
Base-Backbone interact. energy: -1.844
local terms energy: -37.574693
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.816
flat angles P-C4'-P energy: -4.208
tors. eta vs tors. theta energy: -8.860
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -112.905099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.907233 (E_RNA)
where:
Base-Base interactions energy: -74.263
where: short stacking energy: -33.831
Base-Backbone interact. energy: -0.001
local terms energy: -38.643686
where:
bonds (distance) C4'-P energy: -7.320
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -7.323
flat angles P-C4'-P energy: -6.845
tors. eta vs tors. theta energy: -9.566
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -104.233793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.233793 (E_RNA)
where:
Base-Base interactions energy: -70.844
where: short stacking energy: -29.159
Base-Backbone interact. energy: -1.532
local terms energy: -31.858364
where:
bonds (distance) C4'-P energy: -7.050
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -3.948
flat angles P-C4'-P energy: -6.149
tors. eta vs tors. theta energy: -7.120
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -103.528789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.528789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.528789 (E_RNA)
where:
Base-Base interactions energy: -71.531
where: short stacking energy: -30.636
Base-Backbone interact. energy: 0.060
local terms energy: -32.058306
where:
bonds (distance) C4'-P energy: -5.837
bonds (distance) P-C4' energy: -7.922
flat angles C4'-P-C4' energy: -4.772
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -8.305
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -103.701657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.721025 (E_RNA)
where:
Base-Base interactions energy: -65.635
where: short stacking energy: -24.817
Base-Backbone interact. energy: -1.705
local terms energy: -36.381206
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.954
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -5.591
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: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -100.785064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.785064 (E_RNA)
where:
Base-Base interactions energy: -67.256
where: short stacking energy: -32.793
Base-Backbone interact. energy: -0.000
local terms energy: -33.528737
where:
bonds (distance) C4'-P energy: -6.831
bonds (distance) P-C4' energy: -5.656
flat angles C4'-P-C4' energy: -6.644
flat angles P-C4'-P energy: -7.200
tors. eta vs tors. theta energy: -7.198
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -88.758543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.758543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.057436 (E_RNA)
where:
Base-Base interactions energy: -62.309
where: short stacking energy: -26.410
Base-Backbone interact. energy: -1.229
local terms energy: -25.518800
where:
bonds (distance) C4'-P energy: -4.284
bonds (distance) P-C4' energy: -6.425
flat angles C4'-P-C4' energy: -4.670
flat angles P-C4'-P energy: -4.250
tors. eta vs tors. theta energy: -5.889
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -96.211460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.211460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.219332 (E_RNA)
where:
Base-Base interactions energy: -65.275
where: short stacking energy: -26.390
Base-Backbone interact. energy: -0.000
local terms energy: -30.944304
where:
bonds (distance) C4'-P energy: -6.202
bonds (distance) P-C4' energy: -7.263
flat angles C4'-P-C4' energy: -8.345
flat angles P-C4'-P energy: -2.510
tors. eta vs tors. theta energy: -6.624
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -93.335129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.335129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.565400 (E_RNA)
where:
Base-Base interactions energy: -59.736
where: short stacking energy: -26.731
Base-Backbone interact. energy: -0.008
local terms energy: -33.821262
where:
bonds (distance) C4'-P energy: -5.584
bonds (distance) P-C4' energy: -9.804
flat angles C4'-P-C4' energy: -6.364
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -6.345
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -96.866098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.866098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.927540 (E_RNA)
where:
Base-Base interactions energy: -61.920
where: short stacking energy: -24.731
Base-Backbone interact. energy: -0.368
local terms energy: -34.640261
where:
bonds (distance) C4'-P energy: -8.105
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -8.074
flat angles P-C4'-P energy: -3.068
tors. eta vs tors. theta energy: -6.949
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: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -110.389756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.389756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.454540 (E_RNA)
where:
Base-Base interactions energy: -70.307
where: short stacking energy: -28.650
Base-Backbone interact. energy: -0.016
local terms energy: -40.131235
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -7.942
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -9.295
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -108.290922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.290922 (E_RNA)
where:
Base-Base interactions energy: -73.493
where: short stacking energy: -28.608
Base-Backbone interact. energy: -0.307
local terms energy: -34.490904
where:
bonds (distance) C4'-P energy: -7.899
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -6.167
flat angles P-C4'-P energy: -6.894
tors. eta vs tors. theta energy: -5.260
Dist. restrs. and SS energy: -0.000 (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: 23
Temperature: 1.000000
Total energy: -106.111185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.111185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.135581 (E_RNA)
where:
Base-Base interactions energy: -70.308
where: short stacking energy: -30.632
Base-Backbone interact. energy: -0.346
local terms energy: -35.481478
where:
bonds (distance) C4'-P energy: -8.722
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -4.273
tors. eta vs tors. theta energy: -5.571
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -100.265699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.422330 (E_RNA)
where:
Base-Base interactions energy: -67.838
where: short stacking energy: -28.178
Base-Backbone interact. energy: -0.015
local terms energy: -32.569608
where:
bonds (distance) C4'-P energy: -7.245
bonds (distance) P-C4' energy: -7.199
flat angles C4'-P-C4' energy: -6.495
flat angles P-C4'-P energy: -3.958
tors. eta vs tors. theta energy: -7.673
Dist. restrs. and SS energy: 0.157 (S_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: 23
Temperature: 1.100000
Total energy: -101.238156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.309443 (E_RNA)
where:
Base-Base interactions energy: -67.914
where: short stacking energy: -25.749
Base-Backbone interact. energy: -1.154
local terms energy: -32.241774
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -8.268
flat angles P-C4'-P energy: -3.644
tors. eta vs tors. theta energy: -5.015
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -95.370502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.370502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.489121 (E_RNA)
where:
Base-Base interactions energy: -68.148
where: short stacking energy: -25.875
Base-Backbone interact. energy: -0.452
local terms energy: -26.888970
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -7.467
flat angles C4'-P-C4' energy: -4.143
flat angles P-C4'-P energy: -1.720
tors. eta vs tors. theta energy: -6.327
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: 7, replica: 2
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -98.726386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.798708 (E_RNA)
where:
Base-Base interactions energy: -62.804
where: short stacking energy: -22.223
Base-Backbone interact. energy: -0.839
local terms energy: -35.155461
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -8.045
flat angles C4'-P-C4' energy: -7.810
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -6.924
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: 8, replica: 4
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -100.497499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.497499 (E_RNA)
where:
Base-Base interactions energy: -61.880
where: short stacking energy: -19.719
Base-Backbone interact. energy: -1.506
local terms energy: -37.111576
where:
bonds (distance) C4'-P energy: -7.007
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -7.673
flat angles P-C4'-P energy: -6.423
tors. eta vs tors. theta energy: -7.626
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -98.385593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.385593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.401141 (E_RNA)
where:
Base-Base interactions energy: -63.412
where: short stacking energy: -25.713
Base-Backbone interact. energy: -1.917
local terms energy: -33.071841
where:
bonds (distance) C4'-P energy: -7.447
bonds (distance) P-C4' energy: -9.563
flat angles C4'-P-C4' energy: -8.012
flat angles P-C4'-P energy: -2.555
tors. eta vs tors. theta energy: -5.494
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: 10, replica: 6
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -84.461272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.566095 (E_RNA)
where:
Base-Base interactions energy: -61.309
where: short stacking energy: -23.143
Base-Backbone interact. energy: -0.684
local terms energy: -22.573181
where:
bonds (distance) C4'-P energy: -2.633
bonds (distance) P-C4' energy: -4.567
flat angles C4'-P-C4' energy: -6.596
flat angles P-C4'-P energy: -3.900
tors. eta vs tors. theta energy: -4.877
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -109.400646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.400646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.400646 (E_RNA)
where:
Base-Base interactions energy: -72.528
where: short stacking energy: -29.954
Base-Backbone interact. energy: -0.757
local terms energy: -36.115402
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -8.616
flat angles P-C4'-P energy: -3.198
tors. eta vs tors. theta energy: -7.688
Dist. restrs. and SS energy: -0.000 (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: 24
Temperature: 0.950000
Total energy: -109.434887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.434887 (E_RNA)
where:
Base-Base interactions energy: -69.500
where: short stacking energy: -27.155
Base-Backbone interact. energy: -0.020
local terms energy: -39.915033
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -9.181
flat angles P-C4'-P energy: -4.247
tors. eta vs tors. theta energy: -9.421
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -108.456006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.456006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.499929 (E_RNA)
where:
Base-Base interactions energy: -73.753
where: short stacking energy: -29.983
Base-Backbone interact. energy: -0.010
local terms energy: -34.737046
where:
bonds (distance) C4'-P energy: -6.603
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -7.972
flat angles P-C4'-P energy: -3.509
tors. eta vs tors. theta energy: -7.842
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: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -103.860972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.860972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.873275 (E_RNA)
where:
Base-Base interactions energy: -66.403
where: short stacking energy: -29.112
Base-Backbone interact. energy: -0.054
local terms energy: -37.415827
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.517
flat angles C4'-P-C4' energy: -7.048
flat angles P-C4'-P energy: -6.476
tors. eta vs tors. theta energy: -8.575
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -101.145016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.145016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.183347 (E_RNA)
where:
Base-Base interactions energy: -65.261
where: short stacking energy: -23.028
Base-Backbone interact. energy: -1.368
local terms energy: -34.553747
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -7.143
flat angles P-C4'-P energy: -5.676
tors. eta vs tors. theta energy: -6.071
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: 9
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -100.876103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.876103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.876103 (E_RNA)
where:
Base-Base interactions energy: -65.040
where: short stacking energy: -28.579
Base-Backbone interact. energy: -0.723
local terms energy: -35.112968
where:
bonds (distance) C4'-P energy: -9.269
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -6.493
flat angles P-C4'-P energy: -5.329
tors. eta vs tors. theta energy: -6.661
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -95.984034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.984034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.014823 (E_RNA)
where:
Base-Base interactions energy: -61.089
where: short stacking energy: -21.137
Base-Backbone interact. energy: -0.522
local terms energy: -34.403523
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -6.127
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -6.512
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: 8, replica: 2
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -102.235587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.339861 (E_RNA)
where:
Base-Base interactions energy: -66.453
where: short stacking energy: -25.093
Base-Backbone interact. energy: -1.419
local terms energy: -34.467398
where:
bonds (distance) C4'-P energy: -5.068
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -6.543
flat angles P-C4'-P energy: -6.046
tors. eta vs tors. theta energy: -9.223
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: 6
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -75.367764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.367764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.109294 (E_RNA)
where:
Base-Base interactions energy: -47.749
where: short stacking energy: -20.886
Base-Backbone interact. energy: -0.411
local terms energy: -27.949294
where:
bonds (distance) C4'-P energy: -7.035
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -4.836
flat angles P-C4'-P energy: -5.186
tors. eta vs tors. theta energy: -3.563
Dist. restrs. and SS energy: 0.742 (S_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: 24
Temperature: 1.350000
Total energy: -94.880324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.880324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.880324 (E_RNA)
where:
Base-Base interactions energy: -71.353
where: short stacking energy: -31.314
Base-Backbone interact. energy: -0.001
local terms energy: -23.526507
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -1.378
flat angles C4'-P-C4' energy: -7.667
flat angles P-C4'-P energy: -3.624
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -108.402496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.402496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.426285 (E_RNA)
where:
Base-Base interactions energy: -71.922
where: short stacking energy: -30.272
Base-Backbone interact. energy: -0.239
local terms energy: -36.265733
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -8.530
flat angles P-C4'-P energy: -3.897
tors. eta vs tors. theta energy: -7.991
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -108.708280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.714571 (E_RNA)
where:
Base-Base interactions energy: -70.587
where: short stacking energy: -28.270
Base-Backbone interact. energy: -0.520
local terms energy: -37.607358
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -7.085
flat angles P-C4'-P energy: -4.373
tors. eta vs tors. theta energy: -9.761
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -105.238604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.238604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.251648 (E_RNA)
where:
Base-Base interactions energy: -69.234
where: short stacking energy: -28.739
Base-Backbone interact. energy: -0.669
local terms energy: -35.348440
where:
bonds (distance) C4'-P energy: -6.209
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -6.520
flat angles P-C4'-P energy: -5.849
tors. eta vs tors. theta energy: -9.443
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: 7
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -108.425184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.425184 (E_RNA)
where:
Base-Base interactions energy: -75.891
where: short stacking energy: -34.605
Base-Backbone interact. energy: -0.557
local terms energy: -31.977263
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -5.960
flat angles C4'-P-C4' energy: -3.946
flat angles P-C4'-P energy: -5.235
tors. eta vs tors. theta energy: -9.232
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -102.215827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.215827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.340433 (E_RNA)
where:
Base-Base interactions energy: -67.319
where: short stacking energy: -29.218
Base-Backbone interact. energy: -0.334
local terms energy: -34.687436
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -6.530
flat angles P-C4'-P energy: -4.124
tors. eta vs tors. theta energy: -7.481
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: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -102.544139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.544139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.585898 (E_RNA)
where:
Base-Base interactions energy: -63.219
where: short stacking energy: -26.761
Base-Backbone interact. energy: -0.505
local terms energy: -38.861694
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -8.277
flat angles P-C4'-P energy: -5.385
tors. eta vs tors. theta energy: -8.703
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -100.630172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.630172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.637024 (E_RNA)
where:
Base-Base interactions energy: -68.739
where: short stacking energy: -27.062
Base-Backbone interact. energy: -0.002
local terms energy: -31.895543
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -5.395
flat angles P-C4'-P energy: -5.587
tors. eta vs tors. theta energy: -6.326
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -89.267331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.417964 (E_RNA)
where:
Base-Base interactions energy: -59.834
where: short stacking energy: -26.235
Base-Backbone interact. energy: -0.001
local terms energy: -29.582285
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -5.465
flat angles P-C4'-P energy: -4.312
tors. eta vs tors. theta energy: -5.702
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: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -96.663917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.663917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.760405 (E_RNA)
where:
Base-Base interactions energy: -63.545
where: short stacking energy: -26.668
Base-Backbone interact. energy: -1.432
local terms energy: -31.783481
where:
bonds (distance) C4'-P energy: -4.111
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -6.834
flat angles P-C4'-P energy: -6.592
tors. eta vs tors. theta energy: -4.901
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: 10
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -94.325882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.325882 (E_RNA)
where:
Base-Base interactions energy: -59.319
where: short stacking energy: -19.733
Base-Backbone interact. energy: -0.922
local terms energy: -34.084907
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -5.402
flat angles P-C4'-P energy: -6.177
tors. eta vs tors. theta energy: -4.932
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -104.127629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.127629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.127629 (E_RNA)
where:
Base-Base interactions energy: -70.525
where: short stacking energy: -35.187
Base-Backbone interact. energy: -0.034
local terms energy: -33.569103
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.672
flat angles C4'-P-C4' energy: -6.037
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -5.192
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: 2, replica: 5
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -104.254396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.254396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.310847 (E_RNA)
where:
Base-Base interactions energy: -71.008
where: short stacking energy: -30.697
Base-Backbone interact. energy: -0.984
local terms energy: -32.319599
where:
bonds (distance) C4'-P energy: -5.973
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -5.888
flat angles P-C4'-P energy: -5.022
tors. eta vs tors. theta energy: -6.865
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -104.101168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.101168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.118108 (E_RNA)
where:
Base-Base interactions energy: -70.639
where: short stacking energy: -29.525
Base-Backbone interact. energy: -0.450
local terms energy: -33.028944
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -6.977
flat angles C4'-P-C4' energy: -6.976
flat angles P-C4'-P energy: -2.798
tors. eta vs tors. theta energy: -9.309
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: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -101.806815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.806815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.806815 (E_RNA)
where:
Base-Base interactions energy: -64.675
where: short stacking energy: -24.231
Base-Backbone interact. energy: -0.293
local terms energy: -36.839227
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -5.193
tors. eta vs tors. theta energy: -7.315
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -105.178449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.178449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.182596 (E_RNA)
where:
Base-Base interactions energy: -69.950
where: short stacking energy: -29.453
Base-Backbone interact. energy: -1.092
local terms energy: -34.141261
where:
bonds (distance) C4'-P energy: -7.431
bonds (distance) P-C4' energy: -6.585
flat angles C4'-P-C4' energy: -7.154
flat angles P-C4'-P energy: -6.231
tors. eta vs tors. theta energy: -6.741
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -104.174003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.174170 (E_RNA)
where:
Base-Base interactions energy: -70.799
where: short stacking energy: -27.479
Base-Backbone interact. energy: -0.693
local terms energy: -32.681865
where:
bonds (distance) C4'-P energy: -6.362
bonds (distance) P-C4' energy: -8.121
flat angles C4'-P-C4' energy: -8.107
flat angles P-C4'-P energy: -3.459
tors. eta vs tors. theta energy: -6.632
Dist. restrs. and SS energy: 0.000 (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: 26
Temperature: 1.200000
Total energy: -95.555195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.580794 (E_RNA)
where:
Base-Base interactions energy: -67.465
where: short stacking energy: -30.516
Base-Backbone interact. energy: -0.001
local terms energy: -28.115099
where:
bonds (distance) C4'-P energy: -5.854
bonds (distance) P-C4' energy: -6.455
flat angles C4'-P-C4' energy: -5.050
flat angles P-C4'-P energy: -5.325
tors. eta vs tors. theta energy: -5.431
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: 9
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -95.931465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.931465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.034005 (E_RNA)
where:
Base-Base interactions energy: -62.331
where: short stacking energy: -26.680
Base-Backbone interact. energy: -0.003
local terms energy: -33.699393
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -8.290
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -5.858
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: 10
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -94.304775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.304775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.363953 (E_RNA)
where:
Base-Base interactions energy: -62.153
where: short stacking energy: -23.285
Base-Backbone interact. energy: -0.047
local terms energy: -32.163954
where:
bonds (distance) C4'-P energy: -5.211
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -4.810
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: -8.920
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -90.672119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.672119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.696085 (E_RNA)
where:
Base-Base interactions energy: -60.574
where: short stacking energy: -23.693
Base-Backbone interact. energy: -1.202
local terms energy: -28.920142
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -4.232
flat angles C4'-P-C4' energy: -5.723
flat angles P-C4'-P energy: -3.726
tors. eta vs tors. theta energy: -7.884
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: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -114.169564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.169564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.169564 (E_RNA)
where:
Base-Base interactions energy: -73.728
where: short stacking energy: -30.935
Base-Backbone interact. energy: -0.717
local terms energy: -39.724915
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -8.154
flat angles P-C4'-P energy: -6.152
tors. eta vs tors. theta energy: -8.542
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -108.790839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.790839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.790839 (E_RNA)
where:
Base-Base interactions energy: -72.550
where: short stacking energy: -28.673
Base-Backbone interact. energy: -1.015
local terms energy: -35.225360
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.267
flat angles C4'-P-C4' energy: -7.689
flat angles P-C4'-P energy: -4.366
tors. eta vs tors. theta energy: -7.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -103.821201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.821201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.867567 (E_RNA)
where:
Base-Base interactions energy: -70.345
where: short stacking energy: -28.071
Base-Backbone interact. energy: -0.976
local terms energy: -32.546745
where:
bonds (distance) C4'-P energy: -7.224
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.134
flat angles P-C4'-P energy: -1.896
tors. eta vs tors. theta energy: -8.627
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -102.822158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.822158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.822158 (E_RNA)
where:
Base-Base interactions energy: -65.868
where: short stacking energy: -26.061
Base-Backbone interact. energy: -0.002
local terms energy: -36.952234
where:
bonds (distance) C4'-P energy: -6.896
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -8.604
flat angles P-C4'-P energy: -5.981
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: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -102.167140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.167140 (E_RNA)
where:
Base-Base interactions energy: -67.155
where: short stacking energy: -27.395
Base-Backbone interact. energy: -0.444
local terms energy: -34.568577
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -7.886
flat angles C4'-P-C4' energy: -6.799
flat angles P-C4'-P energy: -6.651
tors. eta vs tors. theta energy: -5.575
Dist. restrs. and SS energy: -0.000 (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: 27
Temperature: 1.150000
Total energy: -103.488513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.488513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.496598 (E_RNA)
where:
Base-Base interactions energy: -69.458
where: short stacking energy: -29.794
Base-Backbone interact. energy: 0.462
local terms energy: -34.500964
where:
bonds (distance) C4'-P energy: -5.108
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -4.532
flat angles P-C4'-P energy: -6.429
tors. eta vs tors. theta energy: -9.091
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -104.729981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.753474 (E_RNA)
where:
Base-Base interactions energy: -68.098
where: short stacking energy: -24.265
Base-Backbone interact. energy: -0.577
local terms energy: -36.078584
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -6.531
flat angles P-C4'-P energy: -6.116
tors. eta vs tors. theta energy: -8.453
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: 10
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -92.940941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.940941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.943707 (E_RNA)
where:
Base-Base interactions energy: -60.688
where: short stacking energy: -21.178
Base-Backbone interact. energy: -0.650
local terms energy: -31.606194
where:
bonds (distance) C4'-P energy: -7.298
bonds (distance) P-C4' energy: -7.432
flat angles C4'-P-C4' energy: -5.053
flat angles P-C4'-P energy: -7.272
tors. eta vs tors. theta energy: -4.550
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: 9, replica: 9
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -91.956022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.140435 (E_RNA)
where:
Base-Base interactions energy: -65.185
where: short stacking energy: -24.675
Base-Backbone interact. energy: -0.206
local terms energy: -26.749264
where:
bonds (distance) C4'-P energy: -7.199
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -6.507
flat angles P-C4'-P energy: -1.971
tors. eta vs tors. theta energy: -3.580
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -93.042257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.105701 (E_RNA)
where:
Base-Base interactions energy: -63.223
where: short stacking energy: -28.389
Base-Backbone interact. energy: 1.344
local terms energy: -31.226811
where:
bonds (distance) C4'-P energy: -5.245
bonds (distance) P-C4' energy: -6.939
flat angles C4'-P-C4' energy: -7.608
flat angles P-C4'-P energy: -5.604
tors. eta vs tors. theta energy: -5.830
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: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -103.919915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.919915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.109437 (E_RNA)
where:
Base-Base interactions energy: -70.961
where: short stacking energy: -26.629
Base-Backbone interact. energy: -0.166
local terms energy: -32.982804
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.900
flat angles P-C4'-P energy: -4.406
tors. eta vs tors. theta energy: -5.136
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: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -106.971620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.971620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.029882 (E_RNA)
where:
Base-Base interactions energy: -71.168
where: short stacking energy: -28.374
Base-Backbone interact. energy: -0.002
local terms energy: -35.859694
where:
bonds (distance) C4'-P energy: -9.144
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -6.869
flat angles P-C4'-P energy: -4.517
tors. eta vs tors. theta energy: -7.972
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -107.504155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.504155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.505666 (E_RNA)
where:
Base-Base interactions energy: -72.087
where: short stacking energy: -30.763
Base-Backbone interact. energy: -0.562
local terms energy: -34.856590
where:
bonds (distance) C4'-P energy: -6.334
bonds (distance) P-C4' energy: -6.981
flat angles C4'-P-C4' energy: -7.703
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -7.165
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: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -105.884961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.081842 (E_RNA)
where:
Base-Base interactions energy: -66.673
where: short stacking energy: -27.373
Base-Backbone interact. energy: -1.216
local terms energy: -38.193293
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -8.583
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -7.310
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -98.025130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.025130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.028202 (E_RNA)
where:
Base-Base interactions energy: -64.265
where: short stacking energy: -25.457
Base-Backbone interact. energy: -0.800
local terms energy: -32.963504
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -7.263
flat angles P-C4'-P energy: -4.542
tors. eta vs tors. theta energy: -5.608
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: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -97.715472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.735323 (E_RNA)
where:
Base-Base interactions energy: -61.372
where: short stacking energy: -23.647
Base-Backbone interact. energy: -0.904
local terms energy: -35.459260
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -8.358
flat angles P-C4'-P energy: -3.677
tors. eta vs tors. theta energy: -5.620
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -92.484961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.537905 (E_RNA)
where:
Base-Base interactions energy: -60.146
where: short stacking energy: -20.956
Base-Backbone interact. energy: -0.060
local terms energy: -32.331508
where:
bonds (distance) C4'-P energy: -5.448
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -8.187
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -5.412
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: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -96.987439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.987439 (E_RNA)
where:
Base-Base interactions energy: -64.090
where: short stacking energy: -21.743
Base-Backbone interact. energy: -0.002
local terms energy: -32.895435
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -5.205
flat angles C4'-P-C4' energy: -7.041
flat angles P-C4'-P energy: -4.546
tors. eta vs tors. theta energy: -9.020
Dist. restrs. and SS energy: -0.000 (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: 28
Temperature: 1.300000
Total energy: -85.239517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.239517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.895385 (E_RNA)
where:
Base-Base interactions energy: -53.395
where: short stacking energy: -22.525
Base-Backbone interact. energy: -1.284
local terms energy: -31.216805
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -5.183
flat angles P-C4'-P energy: -4.363
tors. eta vs tors. theta energy: -6.526
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -92.193874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.193874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.213562 (E_RNA)
where:
Base-Base interactions energy: -60.639
where: short stacking energy: -29.282
Base-Backbone interact. energy: -0.391
local terms energy: -31.183216
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -5.122
flat angles P-C4'-P energy: -3.004
tors. eta vs tors. theta energy: -6.393
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -105.238289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.238289 (E_RNA)
where:
Base-Base interactions energy: -73.323
where: short stacking energy: -28.886
Base-Backbone interact. energy: -0.748
local terms energy: -31.166759
where:
bonds (distance) C4'-P energy: -7.129
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -4.763
flat angles P-C4'-P energy: -4.484
tors. eta vs tors. theta energy: -6.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -103.955353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.955353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.986891 (E_RNA)
where:
Base-Base interactions energy: -70.967
where: short stacking energy: -30.620
Base-Backbone interact. energy: -0.006
local terms energy: -33.014007
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -8.812
flat angles C4'-P-C4' energy: -5.399
flat angles P-C4'-P energy: -2.895
tors. eta vs tors. theta energy: -6.970
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: 29
Temperature: 1.000000
Total energy: -104.299640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.299640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.339456 (E_RNA)
where:
Base-Base interactions energy: -70.012
where: short stacking energy: -28.019
Base-Backbone interact. energy: -1.145
local terms energy: -33.181973
where:
bonds (distance) C4'-P energy: -5.183
bonds (distance) P-C4' energy: -6.455
flat angles C4'-P-C4' energy: -8.474
flat angles P-C4'-P energy: -6.097
tors. eta vs tors. theta energy: -6.973
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: 29
Temperature: 1.050000
Total energy: -104.679303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.681230 (E_RNA)
where:
Base-Base interactions energy: -68.945
where: short stacking energy: -30.132
Base-Backbone interact. energy: -0.037
local terms energy: -35.698756
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -6.953
flat angles C4'-P-C4' energy: -6.711
flat angles P-C4'-P energy: -3.418
tors. eta vs tors. theta energy: -10.089
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: 4
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -100.435037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.435037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.463097 (E_RNA)
where:
Base-Base interactions energy: -67.660
where: short stacking energy: -25.798
Base-Backbone interact. energy: -0.167
local terms energy: -32.635600
where:
bonds (distance) C4'-P energy: -4.748
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -7.280
flat angles P-C4'-P energy: -6.872
tors. eta vs tors. theta energy: -5.716
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: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -99.162754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.162754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.162754 (E_RNA)
where:
Base-Base interactions energy: -62.792
where: short stacking energy: -25.424
Base-Backbone interact. energy: -0.000
local terms energy: -36.370211
where:
bonds (distance) C4'-P energy: -6.962
bonds (distance) P-C4' energy: -7.466
flat angles C4'-P-C4' energy: -7.985
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -7.364
Dist. restrs. and SS energy: -0.000 (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: 29
Temperature: 1.200000
Total energy: -97.057200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.057200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.416783 (E_RNA)
where:
Base-Base interactions energy: -61.250
where: short stacking energy: -23.697
Base-Backbone interact. energy: -0.744
local terms energy: -35.422769
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -6.138
flat angles P-C4'-P energy: -6.700
tors. eta vs tors. theta energy: -6.246
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -99.202592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.305015 (E_RNA)
where:
Base-Base interactions energy: -67.960
where: short stacking energy: -28.902
Base-Backbone interact. energy: -0.012
local terms energy: -31.332845
where:
bonds (distance) C4'-P energy: -4.285
bonds (distance) P-C4' energy: -6.591
flat angles C4'-P-C4' energy: -5.907
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -9.419
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: 29
Temperature: 1.300000
Total energy: -91.355395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.370620 (E_RNA)
where:
Base-Base interactions energy: -64.883
where: short stacking energy: -25.505
Base-Backbone interact. energy: -0.074
local terms energy: -26.413778
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -6.578
flat angles C4'-P-C4' energy: -4.337
flat angles P-C4'-P energy: -1.985
tors. eta vs tors. theta energy: -4.584
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -95.584274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.584274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.910108 (E_RNA)
where:
Base-Base interactions energy: -63.294
where: short stacking energy: -24.372
Base-Backbone interact. energy: -0.002
local terms energy: -32.614247
where:
bonds (distance) C4'-P energy: -5.733
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -5.629
flat angles P-C4'-P energy: -5.048
tors. eta vs tors. theta energy: -7.347
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -105.465024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.465024 (E_RNA)
where:
Base-Base interactions energy: -73.690
where: short stacking energy: -30.339
Base-Backbone interact. energy: -0.532
local terms energy: -31.243333
where:
bonds (distance) C4'-P energy: -6.221
bonds (distance) P-C4' energy: -6.529
flat angles C4'-P-C4' energy: -5.317
flat angles P-C4'-P energy: -5.087
tors. eta vs tors. theta energy: -8.088
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: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -107.018492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.018492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.266764 (E_RNA)
where:
Base-Base interactions energy: -70.371
where: short stacking energy: -30.147
Base-Backbone interact. energy: -0.707
local terms energy: -36.188957
where:
bonds (distance) C4'-P energy: -6.485
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -8.831
flat angles P-C4'-P energy: -5.096
tors. eta vs tors. theta energy: -8.415
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -108.493266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.628596 (E_RNA)
where:
Base-Base interactions energy: -67.782
where: short stacking energy: -30.469
Base-Backbone interact. energy: -1.146
local terms energy: -39.700591
where:
bonds (distance) C4'-P energy: -8.867
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.167
flat angles P-C4'-P energy: -5.123
tors. eta vs tors. theta energy: -8.990
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -97.212871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.212871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.352127 (E_RNA)
where:
Base-Base interactions energy: -66.003
where: short stacking energy: -28.479
Base-Backbone interact. energy: -1.145
local terms energy: -30.204375
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.628
flat angles P-C4'-P energy: -0.419
tors. eta vs tors. theta energy: -7.530
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: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -100.699905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.699905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.825513 (E_RNA)
where:
Base-Base interactions energy: -67.400
where: short stacking energy: -27.092
Base-Backbone interact. energy: -0.827
local terms energy: -32.598571
where:
bonds (distance) C4'-P energy: -5.555
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -8.000
flat angles P-C4'-P energy: -6.228
tors. eta vs tors. theta energy: -5.512
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: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -100.349462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.349462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.349462 (E_RNA)
where:
Base-Base interactions energy: -67.169
where: short stacking energy: -28.606
Base-Backbone interact. energy: -0.038
local terms energy: -33.142378
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -6.350
flat angles C4'-P-C4' energy: -8.532
flat angles P-C4'-P energy: -4.077
tors. eta vs tors. theta energy: -8.301
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -94.698777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.698777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.748496 (E_RNA)
where:
Base-Base interactions energy: -63.052
where: short stacking energy: -23.345
Base-Backbone interact. energy: -0.039
local terms energy: -31.657821
where:
bonds (distance) C4'-P energy: -5.324
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.445
flat angles P-C4'-P energy: -4.977
tors. eta vs tors. theta energy: -5.012
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: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -90.498470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.498470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.527180 (E_RNA)
where:
Base-Base interactions energy: -58.836
where: short stacking energy: -18.703
Base-Backbone interact. energy: -0.100
local terms energy: -31.590673
where:
bonds (distance) C4'-P energy: -5.783
bonds (distance) P-C4' energy: -8.517
flat angles C4'-P-C4' energy: -6.150
flat angles P-C4'-P energy: -3.831
tors. eta vs tors. theta energy: -7.309
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -95.662017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.700497 (E_RNA)
where:
Base-Base interactions energy: -60.210
where: short stacking energy: -24.788
Base-Backbone interact. energy: -1.344
local terms energy: -34.146495
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -5.614
flat angles C4'-P-C4' energy: -8.495
flat angles P-C4'-P energy: -5.196
tors. eta vs tors. theta energy: -5.928
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: 8
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -96.240637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.240637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.443470 (E_RNA)
where:
Base-Base interactions energy: -62.377
where: short stacking energy: -30.790
Base-Backbone interact. energy: -0.392
local terms energy: -33.673942
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -6.290
flat angles C4'-P-C4' energy: -6.285
flat angles P-C4'-P energy: -5.576
tors. eta vs tors. theta energy: -7.073
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -108.344656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.344656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.492394 (E_RNA)
where:
Base-Base interactions energy: -70.435
where: short stacking energy: -30.245
Base-Backbone interact. energy: -0.001
local terms energy: -38.057221
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.155
flat angles P-C4'-P energy: -6.498
tors. eta vs tors. theta energy: -5.953
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: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -109.759618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.759618 (E_RNA)
where:
Base-Base interactions energy: -69.788
where: short stacking energy: -30.887
Base-Backbone interact. energy: -1.133
local terms energy: -38.838328
where:
bonds (distance) C4'-P energy: -7.253
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.297
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -9.075
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -106.879312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.902766 (E_RNA)
where:
Base-Base interactions energy: -72.230
where: short stacking energy: -28.382
Base-Backbone interact. energy: -1.372
local terms energy: -33.301311
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.236
flat angles P-C4'-P energy: -5.382
tors. eta vs tors. theta energy: -5.463
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -101.528345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.528345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.528345 (E_RNA)
where:
Base-Base interactions energy: -68.022
where: short stacking energy: -26.440
Base-Backbone interact. energy: -1.277
local terms energy: -32.229393
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -5.311
flat angles P-C4'-P energy: -4.017
tors. eta vs tors. theta energy: -6.779
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: 5, replica: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -97.208395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.208395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.261884 (E_RNA)
where:
Base-Base interactions energy: -62.808
where: short stacking energy: -22.217
Base-Backbone interact. energy: -0.123
local terms energy: -34.330497
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -6.752
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -6.804
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: 10
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -95.675204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.675204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.758192 (E_RNA)
where:
Base-Base interactions energy: -66.301
where: short stacking energy: -26.409
Base-Backbone interact. energy: -0.001
local terms energy: -29.456326
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -5.601
flat angles P-C4'-P energy: -5.582
tors. eta vs tors. theta energy: -3.261
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: 7, replica: 2
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -97.537375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.537375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.595598 (E_RNA)
where:
Base-Base interactions energy: -69.365
where: short stacking energy: -31.198
Base-Backbone interact. energy: -0.626
local terms energy: -27.604955
where:
bonds (distance) C4'-P energy: -6.116
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -7.517
flat angles P-C4'-P energy: 1.236
tors. eta vs tors. theta energy: -7.614
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: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -93.160944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.160944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.222527 (E_RNA)
where:
Base-Base interactions energy: -60.458
where: short stacking energy: -22.789
Base-Backbone interact. energy: -0.670
local terms energy: -32.093812
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -8.248
flat angles P-C4'-P energy: -3.123
tors. eta vs tors. theta energy: -5.721
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -95.829854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.829854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.963598 (E_RNA)
where:
Base-Base interactions energy: -62.139
where: short stacking energy: -25.447
Base-Backbone interact. energy: -0.110
local terms energy: -33.714643
where:
bonds (distance) C4'-P energy: -6.326
bonds (distance) P-C4' energy: -6.189
flat angles C4'-P-C4' energy: -8.528
flat angles P-C4'-P energy: -4.152
tors. eta vs tors. theta energy: -8.520
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -95.707108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.707108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.793620 (E_RNA)
where:
Base-Base interactions energy: -61.805
where: short stacking energy: -28.263
Base-Backbone interact. energy: -0.199
local terms energy: -33.789503
where:
bonds (distance) C4'-P energy: -7.162
bonds (distance) P-C4' energy: -6.382
flat angles C4'-P-C4' energy: -8.739
flat angles P-C4'-P energy: -4.371
tors. eta vs tors. theta energy: -7.136
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -110.141931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.141931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.160468 (E_RNA)
where:
Base-Base interactions energy: -73.048
where: short stacking energy: -31.753
Base-Backbone interact. energy: -0.050
local terms energy: -37.062530
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.106
flat angles C4'-P-C4' energy: -9.070
flat angles P-C4'-P energy: -4.849
tors. eta vs tors. theta energy: -7.263
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -104.662980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.662980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.688375 (E_RNA)
where:
Base-Base interactions energy: -71.186
where: short stacking energy: -27.837
Base-Backbone interact. energy: -0.001
local terms energy: -33.500743
where:
bonds (distance) C4'-P energy: -7.103
bonds (distance) P-C4' energy: -7.122
flat angles C4'-P-C4' energy: -8.129
flat angles P-C4'-P energy: -3.557
tors. eta vs tors. theta energy: -7.589
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: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -108.407590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.407590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.426575 (E_RNA)
where:
Base-Base interactions energy: -71.495
where: short stacking energy: -32.151
Base-Backbone interact. energy: -0.757
local terms energy: -36.174167
where:
bonds (distance) C4'-P energy: -6.743
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -8.759
flat angles P-C4'-P energy: -4.823
tors. eta vs tors. theta energy: -7.706
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: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -110.580175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.580175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.580175 (E_RNA)
where:
Base-Base interactions energy: -70.136
where: short stacking energy: -31.379
Base-Backbone interact. energy: -1.610
local terms energy: -38.834424
where:
bonds (distance) C4'-P energy: -7.572
bonds (distance) P-C4' energy: -8.100
flat angles C4'-P-C4' energy: -7.813
flat angles P-C4'-P energy: -6.348
tors. eta vs tors. theta energy: -9.001
Dist. restrs. and SS energy: -0.000 (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: 32
Temperature: 1.100000
Total energy: -96.621797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.621797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.676743 (E_RNA)
where:
Base-Base interactions energy: -64.850
where: short stacking energy: -25.671
Base-Backbone interact. energy: -0.004
local terms energy: -31.823238
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.814
flat angles P-C4'-P energy: -3.703
tors. eta vs tors. theta energy: -3.040
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: 6, replica: 1
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -100.482854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.514879 (E_RNA)
where:
Base-Base interactions energy: -64.933
where: short stacking energy: -25.451
Base-Backbone interact. energy: -0.114
local terms energy: -35.468176
where:
bonds (distance) C4'-P energy: -6.628
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -6.914
flat angles P-C4'-P energy: -5.948
tors. eta vs tors. theta energy: -6.676
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: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -98.159866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.171325 (E_RNA)
where:
Base-Base interactions energy: -67.933
where: short stacking energy: -29.906
Base-Backbone interact. energy: -0.374
local terms energy: -29.864906
where:
bonds (distance) C4'-P energy: -6.773
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -5.245
flat angles P-C4'-P energy: -2.484
tors. eta vs tors. theta energy: -7.381
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: 8, replica: 2
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -93.300510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.300510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.373371 (E_RNA)
where:
Base-Base interactions energy: -60.137
where: short stacking energy: -25.392
Base-Backbone interact. energy: -0.008
local terms energy: -33.228685
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -8.100
flat angles C4'-P-C4' energy: -8.218
flat angles P-C4'-P energy: -4.066
tors. eta vs tors. theta energy: -4.785
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: 9, replica: 3
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -95.235769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.235769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.235769 (E_RNA)
where:
Base-Base interactions energy: -66.305
where: short stacking energy: -30.116
Base-Backbone interact. energy: -0.533
local terms energy: -28.397826
where:
bonds (distance) C4'-P energy: -3.792
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -4.663
flat angles P-C4'-P energy: -4.283
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: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -77.564559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.564559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.671043 (E_RNA)
where:
Base-Base interactions energy: -54.284
where: short stacking energy: -19.171
Base-Backbone interact. energy: -0.210
local terms energy: -23.176523
where:
bonds (distance) C4'-P energy: -5.014
bonds (distance) P-C4' energy: -6.468
flat angles C4'-P-C4' energy: -6.770
flat angles P-C4'-P energy: -2.015
tors. eta vs tors. theta energy: -2.910
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -108.416548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.498250 (E_RNA)
where:
Base-Base interactions energy: -68.902
where: short stacking energy: -28.731
Base-Backbone interact. energy: -0.105
local terms energy: -39.491545
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -8.222
flat angles P-C4'-P energy: -5.366
tors. eta vs tors. theta energy: -9.973
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -109.919733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.919733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.994368 (E_RNA)
where:
Base-Base interactions energy: -73.126
where: short stacking energy: -30.277
Base-Backbone interact. energy: -0.172
local terms energy: -36.696070
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -7.687
flat angles P-C4'-P energy: -5.422
tors. eta vs tors. theta energy: -6.852
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: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -102.348997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.376696 (E_RNA)
where:
Base-Base interactions energy: -67.363
where: short stacking energy: -26.921
Base-Backbone interact. energy: -0.003
local terms energy: -35.010692
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -9.550
flat angles C4'-P-C4' energy: -7.393
flat angles P-C4'-P energy: -4.227
tors. eta vs tors. theta energy: -8.161
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -102.984505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.984505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.005559 (E_RNA)
where:
Base-Base interactions energy: -69.105
where: short stacking energy: -28.968
Base-Backbone interact. energy: -0.687
local terms energy: -33.213237
where:
bonds (distance) C4'-P energy: -7.613
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -8.370
flat angles P-C4'-P energy: -5.199
tors. eta vs tors. theta energy: -5.385
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -105.140420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.140420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.151949 (E_RNA)
where:
Base-Base interactions energy: -68.304
where: short stacking energy: -24.796
Base-Backbone interact. energy: -0.394
local terms energy: -36.454041
where:
bonds (distance) C4'-P energy: -5.633
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -7.754
flat angles P-C4'-P energy: -6.185
tors. eta vs tors. theta energy: -8.834
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: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -102.077226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.077226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.078325 (E_RNA)
where:
Base-Base interactions energy: -67.687
where: short stacking energy: -28.632
Base-Backbone interact. energy: -0.000
local terms energy: -34.390687
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -6.162
flat angles C4'-P-C4' energy: -7.953
flat angles P-C4'-P energy: -3.946
tors. eta vs tors. theta energy: -8.166
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: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -96.225201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.225201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.298827 (E_RNA)
where:
Base-Base interactions energy: -64.321
where: short stacking energy: -24.771
Base-Backbone interact. energy: -0.000
local terms energy: -31.977701
where:
bonds (distance) C4'-P energy: -5.724
bonds (distance) P-C4' energy: -6.309
flat angles C4'-P-C4' energy: -8.484
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: -6.451
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: 2
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -94.516497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.516497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.564573 (E_RNA)
where:
Base-Base interactions energy: -60.955
where: short stacking energy: -26.574
Base-Backbone interact. energy: -0.000
local terms energy: -33.608812
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -6.787
flat angles C4'-P-C4' energy: -5.329
flat angles P-C4'-P energy: -5.391
tors. eta vs tors. theta energy: -7.777
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: 3
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -97.816673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.816673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.844613 (E_RNA)
where:
Base-Base interactions energy: -65.123
where: short stacking energy: -24.308
Base-Backbone interact. energy: -0.063
local terms energy: -32.658538
where:
bonds (distance) C4'-P energy: -5.133
bonds (distance) P-C4' energy: -7.922
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -4.364
tors. eta vs tors. theta energy: -7.627
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: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -94.342311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.342311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.342311 (E_RNA)
where:
Base-Base interactions energy: -68.878
where: short stacking energy: -27.789
Base-Backbone interact. energy: -1.021
local terms energy: -24.443004
where:
bonds (distance) C4'-P energy: -3.797
bonds (distance) P-C4' energy: -5.311
flat angles C4'-P-C4' energy: -4.092
flat angles P-C4'-P energy: -2.941
tors. eta vs tors. theta energy: -8.302
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -108.099969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.099969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.099969 (E_RNA)
where:
Base-Base interactions energy: -74.759
where: short stacking energy: -32.179
Base-Backbone interact. energy: -1.042
local terms energy: -32.299194
where:
bonds (distance) C4'-P energy: -6.569
bonds (distance) P-C4' energy: -4.147
flat angles C4'-P-C4' energy: -6.748
flat angles P-C4'-P energy: -5.803
tors. eta vs tors. theta energy: -9.032
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -103.565732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.565732 (E_RNA)
where:
Base-Base interactions energy: -69.319
where: short stacking energy: -27.858
Base-Backbone interact. energy: -0.896
local terms energy: -33.350961
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.527
flat angles C4'-P-C4' energy: -7.838
flat angles P-C4'-P energy: -5.044
tors. eta vs tors. theta energy: -5.681
Dist. restrs. and SS energy: 0.000 (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: 34
Temperature: 1.000000
Total energy: -102.619188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.635428 (E_RNA)
where:
Base-Base interactions energy: -68.144
where: short stacking energy: -25.198
Base-Backbone interact. energy: -0.112
local terms energy: -34.379411
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -8.234
flat angles P-C4'-P energy: -4.033
tors. eta vs tors. theta energy: -5.069
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: 34
Temperature: 1.050000
Total energy: -104.441686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.441686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.441686 (E_RNA)
where:
Base-Base interactions energy: -69.594
where: short stacking energy: -27.706
Base-Backbone interact. energy: -0.041
local terms energy: -34.806545
where:
bonds (distance) C4'-P energy: -7.522
bonds (distance) P-C4' energy: -7.392
flat angles C4'-P-C4' energy: -6.532
flat angles P-C4'-P energy: -5.187
tors. eta vs tors. theta energy: -8.173
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -103.056032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.184685 (E_RNA)
where:
Base-Base interactions energy: -68.117
where: short stacking energy: -26.906
Base-Backbone interact. energy: 0.152
local terms energy: -35.220050
where:
bonds (distance) C4'-P energy: -5.489
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -7.451
flat angles P-C4'-P energy: -5.628
tors. eta vs tors. theta energy: -8.037
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: 6, replica: 5
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -103.309437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.309437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.315646 (E_RNA)
where:
Base-Base interactions energy: -70.674
where: short stacking energy: -30.066
Base-Backbone interact. energy: -0.706
local terms energy: -31.935956
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -4.181
flat angles C4'-P-C4' energy: -8.170
flat angles P-C4'-P energy: -5.604
tors. eta vs tors. theta energy: -6.020
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: 1
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -97.976234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.976234 (E_RNA)
where:
Base-Base interactions energy: -67.716
where: short stacking energy: -25.743
Base-Backbone interact. energy: -0.127
local terms energy: -30.132867
where:
bonds (distance) C4'-P energy: -6.015
bonds (distance) P-C4' energy: -6.780
flat angles C4'-P-C4' energy: -7.778
flat angles P-C4'-P energy: -2.372
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: 8, replica: 2
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -99.938102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.004968 (E_RNA)
where:
Base-Base interactions energy: -63.743
where: short stacking energy: -29.776
Base-Backbone interact. energy: -0.284
local terms energy: -35.977130
where:
bonds (distance) C4'-P energy: -4.943
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -8.525
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: -7.923
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: 3
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -95.072080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.072080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.110033 (E_RNA)
where:
Base-Base interactions energy: -65.990
where: short stacking energy: -27.593
Base-Backbone interact. energy: -0.622
local terms energy: -28.497905
where:
bonds (distance) C4'-P energy: -5.109
bonds (distance) P-C4' energy: -4.420
flat angles C4'-P-C4' energy: -7.317
flat angles P-C4'-P energy: -4.563
tors. eta vs tors. theta energy: -7.090
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: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -73.066716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.066716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.279759 (E_RNA)
where:
Base-Base interactions energy: -43.939
where: short stacking energy: -18.110
Base-Backbone interact. energy: -0.673
local terms energy: -28.668477
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -4.973
flat angles C4'-P-C4' energy: -6.357
flat angles P-C4'-P energy: -2.916
tors. eta vs tors. theta energy: -6.213
Dist. restrs. and SS energy: 0.213 (S_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: 35
Temperature: 0.900000
Total energy: -103.261728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.261728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.268735 (E_RNA)
where:
Base-Base interactions energy: -68.619
where: short stacking energy: -29.522
Base-Backbone interact. energy: -0.000
local terms energy: -34.649863
where:
bonds (distance) C4'-P energy: -6.687
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.360
flat angles P-C4'-P energy: -5.315
tors. eta vs tors. theta energy: -6.229
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: 10
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -107.964450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.964450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.976999 (E_RNA)
where:
Base-Base interactions energy: -72.479
where: short stacking energy: -27.786
Base-Backbone interact. energy: -1.251
local terms energy: -34.247148
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.743
flat angles P-C4'-P energy: -3.703
tors. eta vs tors. theta energy: -6.050
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: 35
Temperature: 1.000000
Total energy: -108.067182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.077706 (E_RNA)
where:
Base-Base interactions energy: -70.185
where: short stacking energy: -28.630
Base-Backbone interact. energy: -0.357
local terms energy: -37.536056
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -8.847
flat angles P-C4'-P energy: -4.568
tors. eta vs tors. theta energy: -7.855
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: 9
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -100.842920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.842920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.842920 (E_RNA)
where:
Base-Base interactions energy: -66.396
where: short stacking energy: -27.906
Base-Backbone interact. energy: -0.000
local terms energy: -34.446159
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -7.248
flat angles C4'-P-C4' energy: -7.529
flat angles P-C4'-P energy: -5.742
tors. eta vs tors. theta energy: -6.038
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -101.380336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.422378 (E_RNA)
where:
Base-Base interactions energy: -64.641
where: short stacking energy: -30.112
Base-Backbone interact. energy: -0.001
local terms energy: -36.780796
where:
bonds (distance) C4'-P energy: -5.932
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.602
flat angles P-C4'-P energy: -5.332
tors. eta vs tors. theta energy: -9.278
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: 1
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -98.883764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.883764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.056873 (E_RNA)
where:
Base-Base interactions energy: -62.701
where: short stacking energy: -23.265
Base-Backbone interact. energy: -0.001
local terms energy: -36.355321
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -6.367
flat angles P-C4'-P energy: -5.621
tors. eta vs tors. theta energy: -7.395
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -102.788558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.788558 (E_RNA)
where:
Base-Base interactions energy: -65.209
where: short stacking energy: -28.355
Base-Backbone interact. energy: -0.053
local terms energy: -37.526138
where:
bonds (distance) C4'-P energy: -8.217
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.451
flat angles P-C4'-P energy: -6.224
tors. eta vs tors. theta energy: -6.735
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -96.464030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.464030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.488840 (E_RNA)
where:
Base-Base interactions energy: -62.115
where: short stacking energy: -21.045
Base-Backbone interact. energy: -1.495
local terms energy: -32.879094
where:
bonds (distance) C4'-P energy: -6.873
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.370
flat angles P-C4'-P energy: -3.507
tors. eta vs tors. theta energy: -7.253
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -95.128184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.136878 (E_RNA)
where:
Base-Base interactions energy: -68.101
where: short stacking energy: -26.731
Base-Backbone interact. energy: 0.503
local terms energy: -27.538642
where:
bonds (distance) C4'-P energy: -3.609
bonds (distance) P-C4' energy: -6.966
flat angles C4'-P-C4' energy: -6.180
flat angles P-C4'-P energy: -3.898
tors. eta vs tors. theta energy: -6.884
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: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -90.720183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.729236 (E_RNA)
where:
Base-Base interactions energy: -62.380
where: short stacking energy: -24.398
Base-Backbone interact. energy: 0.753
local terms energy: -29.102191
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.122
flat angles C4'-P-C4' energy: -5.794
flat angles P-C4'-P energy: -2.386
tors. eta vs tors. theta energy: -4.466
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -107.326460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.326460 (E_RNA)
where:
Base-Base interactions energy: -72.551
where: short stacking energy: -27.253
Base-Backbone interact. energy: -0.010
local terms energy: -34.766137
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -8.054
flat angles P-C4'-P energy: -2.429
tors. eta vs tors. theta energy: -6.773
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: 2, replica: 4
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -105.813416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.813416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.830307 (E_RNA)
where:
Base-Base interactions energy: -71.034
where: short stacking energy: -25.230
Base-Backbone interact. energy: -0.000
local terms energy: -34.796113
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -7.071
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -7.480
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -100.822049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.822049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.822049 (E_RNA)
where:
Base-Base interactions energy: -67.488
where: short stacking energy: -31.703
Base-Backbone interact. energy: -0.041
local terms energy: -33.292935
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -7.287
flat angles C4'-P-C4' energy: -8.269
flat angles P-C4'-P energy: -4.371
tors. eta vs tors. theta energy: -6.755
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -107.550591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.740838 (E_RNA)
where:
Base-Base interactions energy: -68.417
where: short stacking energy: -26.425
Base-Backbone interact. energy: -0.000
local terms energy: -39.323544
where:
bonds (distance) C4'-P energy: -7.811
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.616
flat angles P-C4'-P energy: -6.425
tors. eta vs tors. theta energy: -7.669
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: 5, replica: 1
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -108.387008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.387008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.387008 (E_RNA)
where:
Base-Base interactions energy: -74.080
where: short stacking energy: -31.402
Base-Backbone interact. energy: -0.305
local terms energy: -34.001641
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -6.812
flat angles C4'-P-C4' energy: -8.025
flat angles P-C4'-P energy: -4.778
tors. eta vs tors. theta energy: -6.347
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -97.155350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.155350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.317855 (E_RNA)
where:
Base-Base interactions energy: -62.239
where: short stacking energy: -21.634
Base-Backbone interact. energy: -0.004
local terms energy: -35.074664
where:
bonds (distance) C4'-P energy: -6.885
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.408
flat angles P-C4'-P energy: -5.143
tors. eta vs tors. theta energy: -6.061
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -100.322168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.423408 (E_RNA)
where:
Base-Base interactions energy: -64.228
where: short stacking energy: -29.380
Base-Backbone interact. energy: -0.585
local terms energy: -35.611056
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -7.348
flat angles P-C4'-P energy: -4.020
tors. eta vs tors. theta energy: -8.235
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: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -96.115787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.184296 (E_RNA)
where:
Base-Base interactions energy: -60.902
where: short stacking energy: -21.974
Base-Backbone interact. energy: -1.709
local terms energy: -33.573460
where:
bonds (distance) C4'-P energy: -5.833
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -6.305
flat angles P-C4'-P energy: -6.789
tors. eta vs tors. theta energy: -6.629
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -90.209146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.209146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.282726 (E_RNA)
where:
Base-Base interactions energy: -58.662
where: short stacking energy: -24.688
Base-Backbone interact. energy: -0.000
local terms energy: -31.620500
where:
bonds (distance) C4'-P energy: -6.612
bonds (distance) P-C4' energy: -6.972
flat angles C4'-P-C4' energy: -7.459
flat angles P-C4'-P energy: -6.581
tors. eta vs tors. theta energy: -3.997
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: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -90.656778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.737414 (E_RNA)
where:
Base-Base interactions energy: -57.745
where: short stacking energy: -23.158
Base-Backbone interact. energy: -0.046
local terms energy: -32.946242
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -5.374
flat angles C4'-P-C4' energy: -7.740
flat angles P-C4'-P energy: -6.203
tors. eta vs tors. theta energy: -6.546
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: 1, replica: 10
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -105.562679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.562679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.581875 (E_RNA)
where:
Base-Base interactions energy: -73.013
where: short stacking energy: -27.180
Base-Backbone interact. energy: -0.007
local terms energy: -32.562000
where:
bonds (distance) C4'-P energy: -7.605
bonds (distance) P-C4' energy: -6.772
flat angles C4'-P-C4' energy: -7.158
flat angles P-C4'-P energy: -5.109
tors. eta vs tors. theta energy: -5.918
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -104.821844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.897439 (E_RNA)
where:
Base-Base interactions energy: -67.538
where: short stacking energy: -25.499
Base-Backbone interact. energy: -0.306
local terms energy: -37.053711
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.526
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -7.177
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: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -103.186275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.186275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.186275 (E_RNA)
where:
Base-Base interactions energy: -70.318
where: short stacking energy: -29.731
Base-Backbone interact. energy: -0.260
local terms energy: -32.608263
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -6.943
flat angles C4'-P-C4' energy: -7.665
flat angles P-C4'-P energy: -4.584
tors. eta vs tors. theta energy: -6.160
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -106.858634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.858634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.858634 (E_RNA)
where:
Base-Base interactions energy: -70.817
where: short stacking energy: -28.892
Base-Backbone interact. energy: -0.517
local terms energy: -35.524724
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.094
flat angles P-C4'-P energy: -6.591
tors. eta vs tors. theta energy: -8.635
Dist. restrs. and SS energy: 0.000 (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: 37
Temperature: 1.100000
Total energy: -100.343708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.343708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.343708 (E_RNA)
where:
Base-Base interactions energy: -64.270
where: short stacking energy: -26.537
Base-Backbone interact. energy: -1.264
local terms energy: -34.809860
where:
bonds (distance) C4'-P energy: -4.719
bonds (distance) P-C4' energy: -8.886
flat angles C4'-P-C4' energy: -8.411
flat angles P-C4'-P energy: -5.186
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -94.757694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.757694 (E_RNA)
where:
Base-Base interactions energy: -64.449
where: short stacking energy: -24.591
Base-Backbone interact. energy: -0.005
local terms energy: -30.303160
where:
bonds (distance) C4'-P energy: -3.568
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -5.092
flat angles P-C4'-P energy: -4.616
tors. eta vs tors. theta energy: -7.900
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -94.532820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.532820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.582324 (E_RNA)
where:
Base-Base interactions energy: -60.360
where: short stacking energy: -24.884
Base-Backbone interact. energy: -0.489
local terms energy: -33.732868
where:
bonds (distance) C4'-P energy: -7.157
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -6.459
flat angles P-C4'-P energy: -4.726
tors. eta vs tors. theta energy: -6.826
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: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -92.098318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.098318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.098318 (E_RNA)
where:
Base-Base interactions energy: -64.831
where: short stacking energy: -24.712
Base-Backbone interact. energy: -0.580
local terms energy: -26.687524
where:
bonds (distance) C4'-P energy: -5.187
bonds (distance) P-C4' energy: -6.615
flat angles C4'-P-C4' energy: -7.843
flat angles P-C4'-P energy: -4.798
tors. eta vs tors. theta energy: -2.245
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -90.511172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.511172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.557831 (E_RNA)
where:
Base-Base interactions energy: -55.664
where: short stacking energy: -21.879
Base-Backbone interact. energy: -0.140
local terms energy: -34.754161
where:
bonds (distance) C4'-P energy: -6.607
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -8.581
flat angles P-C4'-P energy: -6.931
tors. eta vs tors. theta energy: -4.446
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -91.200930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.200930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.223567 (E_RNA)
where:
Base-Base interactions energy: -60.826
where: short stacking energy: -21.379
Base-Backbone interact. energy: -0.880
local terms energy: -29.517539
where:
bonds (distance) C4'-P energy: -5.573
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -5.350
flat angles P-C4'-P energy: -4.097
tors. eta vs tors. theta energy: -6.287
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: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -107.332077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.332077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.332077 (E_RNA)
where:
Base-Base interactions energy: -68.335
where: short stacking energy: -25.464
Base-Backbone interact. energy: -2.568
local terms energy: -36.429252
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.054
flat angles C4'-P-C4' energy: -6.789
flat angles P-C4'-P energy: -6.698
tors. eta vs tors. theta energy: -6.679
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -104.982083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.982083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.989161 (E_RNA)
where:
Base-Base interactions energy: -69.740
where: short stacking energy: -27.181
Base-Backbone interact. energy: -0.259
local terms energy: -34.989860
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -8.404
flat angles P-C4'-P energy: -3.124
tors. eta vs tors. theta energy: -5.889
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: 1
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -110.185986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.185986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.185986 (E_RNA)
where:
Base-Base interactions energy: -71.284
where: short stacking energy: -28.516
Base-Backbone interact. energy: -1.150
local terms energy: -37.751956
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.966
flat angles P-C4'-P energy: -5.391
tors. eta vs tors. theta energy: -8.705
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -100.246741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.246741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.325281 (E_RNA)
where:
Base-Base interactions energy: -66.433
where: short stacking energy: -27.809
Base-Backbone interact. energy: -0.030
local terms energy: -33.861697
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -5.542
flat angles C4'-P-C4' energy: -8.006
flat angles P-C4'-P energy: -6.509
tors. eta vs tors. theta energy: -6.092
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -96.370950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.370950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.439168 (E_RNA)
where:
Base-Base interactions energy: -67.099
where: short stacking energy: -27.855
Base-Backbone interact. energy: -0.584
local terms energy: -28.756387
where:
bonds (distance) C4'-P energy: -4.250
bonds (distance) P-C4' energy: -5.576
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -6.395
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -97.275645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.275645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.369166 (E_RNA)
where:
Base-Base interactions energy: -63.238
where: short stacking energy: -24.204
Base-Backbone interact. energy: -0.861
local terms energy: -33.270177
where:
bonds (distance) C4'-P energy: -6.023
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -8.332
flat angles P-C4'-P energy: -2.143
tors. eta vs tors. theta energy: -8.463
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -95.808641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.809984 (E_RNA)
where:
Base-Base interactions energy: -67.829
where: short stacking energy: -26.975
Base-Backbone interact. energy: -0.687
local terms energy: -27.293992
where:
bonds (distance) C4'-P energy: -5.601
bonds (distance) P-C4' energy: -5.977
flat angles C4'-P-C4' energy: -5.565
flat angles P-C4'-P energy: -3.704
tors. eta vs tors. theta energy: -6.447
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -95.103774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.103774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.174303 (E_RNA)
where:
Base-Base interactions energy: -62.084
where: short stacking energy: -27.953
Base-Backbone interact. energy: -0.000
local terms energy: -33.090631
where:
bonds (distance) C4'-P energy: -7.258
bonds (distance) P-C4' energy: -7.868
flat angles C4'-P-C4' energy: -5.032
flat angles P-C4'-P energy: -4.794
tors. eta vs tors. theta energy: -8.138
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: 9, replica: 3
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -87.681645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.681645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.749834 (E_RNA)
where:
Base-Base interactions energy: -61.820
where: short stacking energy: -25.218
Base-Backbone interact. energy: -0.019
local terms energy: -25.911074
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -6.551
flat angles C4'-P-C4' energy: -4.815
flat angles P-C4'-P energy: -1.504
tors. eta vs tors. theta energy: -6.360
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: 10, replica: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -76.550455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.550455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.034406 (E_RNA)
where:
Base-Base interactions energy: -48.226
where: short stacking energy: -19.316
Base-Backbone interact. energy: 0.202
local terms energy: -29.010367
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -9.120
flat angles C4'-P-C4' energy: -7.182
flat angles P-C4'-P energy: -3.444
tors. eta vs tors. theta energy: -2.474
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -107.537223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.537223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.569967 (E_RNA)
where:
Base-Base interactions energy: -72.617
where: short stacking energy: -30.839
Base-Backbone interact. energy: -0.705
local terms energy: -34.247256
where:
bonds (distance) C4'-P energy: -6.867
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -7.000
flat angles P-C4'-P energy: -4.387
tors. eta vs tors. theta energy: -8.470
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: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -103.470594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.470594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.482010 (E_RNA)
where:
Base-Base interactions energy: -69.501
where: short stacking energy: -29.423
Base-Backbone interact. energy: -0.291
local terms energy: -33.689789
where:
bonds (distance) C4'-P energy: -2.802
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -8.370
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -8.268
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: 10
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -106.232502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.232502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.232502 (E_RNA)
where:
Base-Base interactions energy: -72.790
where: short stacking energy: -29.723
Base-Backbone interact. energy: -0.456
local terms energy: -32.986091
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -4.251
flat angles P-C4'-P energy: -6.479
tors. eta vs tors. theta energy: -6.545
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: 4, replica: 2
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -105.398037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.398037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.398037 (E_RNA)
where:
Base-Base interactions energy: -68.902
where: short stacking energy: -25.430
Base-Backbone interact. energy: -0.967
local terms energy: -35.529569
where:
bonds (distance) C4'-P energy: -7.791
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -7.649
flat angles P-C4'-P energy: -5.423
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -96.330773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.338396 (E_RNA)
where:
Base-Base interactions energy: -65.497
where: short stacking energy: -24.910
Base-Backbone interact. energy: -0.002
local terms energy: -30.839348
where:
bonds (distance) C4'-P energy: -7.372
bonds (distance) P-C4' energy: -7.081
flat angles C4'-P-C4' energy: -4.914
flat angles P-C4'-P energy: -5.025
tors. eta vs tors. theta energy: -6.446
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: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -99.464975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.464975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.520927 (E_RNA)
where:
Base-Base interactions energy: -67.527
where: short stacking energy: -28.997
Base-Backbone interact. energy: -0.407
local terms energy: -31.586225
where:
bonds (distance) C4'-P energy: -5.722
bonds (distance) P-C4' energy: -7.045
flat angles C4'-P-C4' energy: -6.486
flat angles P-C4'-P energy: -4.251
tors. eta vs tors. theta energy: -8.083
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: 7, replica: 7
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -96.234694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.234694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.234694 (E_RNA)
where:
Base-Base interactions energy: -63.976
where: short stacking energy: -26.311
Base-Backbone interact. energy: -0.515
local terms energy: -31.743452
where:
bonds (distance) C4'-P energy: -5.051
bonds (distance) P-C4' energy: -6.821
flat angles C4'-P-C4' energy: -6.899
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -6.969
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -94.579455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.579455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.788359 (E_RNA)
where:
Base-Base interactions energy: -61.190
where: short stacking energy: -26.209
Base-Backbone interact. energy: -0.001
local terms energy: -33.597490
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -6.379
flat angles C4'-P-C4' energy: -7.776
flat angles P-C4'-P energy: -4.391
tors. eta vs tors. theta energy: -7.402
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: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -90.416083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.493854 (E_RNA)
where:
Base-Base interactions energy: -59.114
where: short stacking energy: -21.792
Base-Backbone interact. energy: -0.096
local terms energy: -31.283075
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -5.394
flat angles P-C4'-P energy: -3.730
tors. eta vs tors. theta energy: -4.782
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: 10, replica: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -92.713430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.891039 (E_RNA)
where:
Base-Base interactions energy: -59.163
where: short stacking energy: -27.677
Base-Backbone interact. energy: 0.973
local terms energy: -34.700812
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -8.183
flat angles P-C4'-P energy: -5.634
tors. eta vs tors. theta energy: -6.992
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: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -108.610813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.610813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.610813 (E_RNA)
where:
Base-Base interactions energy: -71.847
where: short stacking energy: -27.469
Base-Backbone interact. energy: -0.403
local terms energy: -36.360756
where:
bonds (distance) C4'-P energy: -7.936
bonds (distance) P-C4' energy: -5.843
flat angles C4'-P-C4' energy: -9.130
flat angles P-C4'-P energy: -4.239
tors. eta vs tors. theta energy: -9.213
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -108.942166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.942166 (E_RNA)
where:
Base-Base interactions energy: -69.820
where: short stacking energy: -26.950
Base-Backbone interact. energy: -0.975
local terms energy: -38.147846
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.489
flat angles C4'-P-C4' energy: -8.195
flat angles P-C4'-P energy: -5.770
tors. eta vs tors. theta energy: -8.956
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -100.525647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.525647 (E_RNA)
where:
Base-Base interactions energy: -70.175
where: short stacking energy: -26.898
Base-Backbone interact. energy: -0.533
local terms energy: -29.818211
where:
bonds (distance) C4'-P energy: -7.728
bonds (distance) P-C4' energy: -5.815
flat angles C4'-P-C4' energy: -6.314
flat angles P-C4'-P energy: -4.448
tors. eta vs tors. theta energy: -5.513
Dist. restrs. and SS energy: -0.000 (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: 40
Temperature: 1.050000
Total energy: -100.527835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.527835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.538886 (E_RNA)
where:
Base-Base interactions energy: -67.348
where: short stacking energy: -28.141
Base-Backbone interact. energy: -0.171
local terms energy: -33.019281
where:
bonds (distance) C4'-P energy: -7.501
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -6.360
flat angles P-C4'-P energy: -4.128
tors. eta vs tors. theta energy: -6.156
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: 4
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -99.606452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.689458 (E_RNA)
where:
Base-Base interactions energy: -70.288
where: short stacking energy: -25.372
Base-Backbone interact. energy: -0.709
local terms energy: -28.692141
where:
bonds (distance) C4'-P energy: -7.908
bonds (distance) P-C4' energy: -3.655
flat angles C4'-P-C4' energy: -4.305
flat angles P-C4'-P energy: -4.214
tors. eta vs tors. theta energy: -8.610
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: 8
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -100.124835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.124835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.159516 (E_RNA)
where:
Base-Base interactions energy: -67.124
where: short stacking energy: -29.947
Base-Backbone interact. energy: -0.085
local terms energy: -32.950778
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -7.048
flat angles C4'-P-C4' energy: -8.268
flat angles P-C4'-P energy: -2.396
tors. eta vs tors. theta energy: -6.326
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: 3
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -98.084445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.147238 (E_RNA)
where:
Base-Base interactions energy: -63.376
where: short stacking energy: -24.365
Base-Backbone interact. energy: -0.116
local terms energy: -34.654692
where:
bonds (distance) C4'-P energy: -7.430
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.450
flat angles P-C4'-P energy: -5.436
tors. eta vs tors. theta energy: -6.677
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: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -99.436420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.436420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.436420 (E_RNA)
where:
Base-Base interactions energy: -65.591
where: short stacking energy: -27.043
Base-Backbone interact. energy: -0.010
local terms energy: -33.835157
where:
bonds (distance) C4'-P energy: -5.580
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.015
flat angles P-C4'-P energy: -3.781
tors. eta vs tors. theta energy: -7.376
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -98.254194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.254194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.270962 (E_RNA)
where:
Base-Base interactions energy: -68.784
where: short stacking energy: -28.782
Base-Backbone interact. energy: -1.433
local terms energy: -28.054182
where:
bonds (distance) C4'-P energy: -6.860
bonds (distance) P-C4' energy: -5.542
flat angles C4'-P-C4' energy: -7.153
flat angles P-C4'-P energy: -3.620
tors. eta vs tors. theta energy: -4.879
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -91.723271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.741842 (E_RNA)
where:
Base-Base interactions energy: -64.261
where: short stacking energy: -23.275
Base-Backbone interact. energy: -0.015
local terms energy: -27.465505
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.552
flat angles P-C4'-P energy: -2.518
tors. eta vs tors. theta energy: -3.759
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -108.761877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.761877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.788962 (E_RNA)
where:
Base-Base interactions energy: -70.915
where: short stacking energy: -31.912
Base-Backbone interact. energy: -1.058
local terms energy: -36.815814
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -7.086
flat angles P-C4'-P energy: -3.208
tors. eta vs tors. theta energy: -9.952
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: 2
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -107.997868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.997868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.997868 (E_RNA)
where:
Base-Base interactions energy: -67.915
where: short stacking energy: -30.294
Base-Backbone interact. energy: -1.542
local terms energy: -38.541130
where:
bonds (distance) C4'-P energy: -6.218
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.752
flat angles P-C4'-P energy: -7.217
tors. eta vs tors. theta energy: -9.267
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -107.248114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.248114 (E_RNA)
where:
Base-Base interactions energy: -70.177
where: short stacking energy: -30.320
Base-Backbone interact. energy: -0.752
local terms energy: -36.318560
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -7.016
flat angles P-C4'-P energy: -5.471
tors. eta vs tors. theta energy: -7.103
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -105.389341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.389341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.500658 (E_RNA)
where:
Base-Base interactions energy: -70.576
where: short stacking energy: -32.061
Base-Backbone interact. energy: -0.367
local terms energy: -34.557313
where:
bonds (distance) C4'-P energy: -6.747
bonds (distance) P-C4' energy: -7.209
flat angles C4'-P-C4' energy: -5.369
flat angles P-C4'-P energy: -5.715
tors. eta vs tors. theta energy: -9.516
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -97.591290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.591290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.608139 (E_RNA)
where:
Base-Base interactions energy: -65.262
where: short stacking energy: -25.411
Base-Backbone interact. energy: -0.002
local terms energy: -32.343354
where:
bonds (distance) C4'-P energy: -7.323
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -8.147
flat angles P-C4'-P energy: -4.246
tors. eta vs tors. theta energy: -3.969
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: 3
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -100.208311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.208311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.208311 (E_RNA)
where:
Base-Base interactions energy: -67.670
where: short stacking energy: -30.688
Base-Backbone interact. energy: -0.000
local terms energy: -32.537432
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -5.009
flat angles C4'-P-C4' energy: -8.216
flat angles P-C4'-P energy: -5.368
tors. eta vs tors. theta energy: -7.094
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: 7, replica: 8
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -100.024571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.024571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.087446 (E_RNA)
where:
Base-Base interactions energy: -63.083
where: short stacking energy: -24.057
Base-Backbone interact. energy: -0.664
local terms energy: -36.341089
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -6.571
flat angles P-C4'-P energy: -5.875
tors. eta vs tors. theta energy: -6.929
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: 8, replica: 5
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -95.073604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.093239 (E_RNA)
where:
Base-Base interactions energy: -64.201
where: short stacking energy: -23.122
Base-Backbone interact. energy: 0.953
local terms energy: -31.845166
where:
bonds (distance) C4'-P energy: -4.446
bonds (distance) P-C4' energy: -7.527
flat angles C4'-P-C4' energy: -7.864
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -6.524
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -90.856183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.856183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.883594 (E_RNA)
where:
Base-Base interactions energy: -64.408
where: short stacking energy: -27.215
Base-Backbone interact. energy: -0.278
local terms energy: -26.197543
where:
bonds (distance) C4'-P energy: -2.928
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -5.803
flat angles P-C4'-P energy: -2.589
tors. eta vs tors. theta energy: -5.301
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -87.653324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.653324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.267928 (E_RNA)
where:
Base-Base interactions energy: -58.225
where: short stacking energy: -23.926
Base-Backbone interact. energy: -0.320
local terms energy: -29.722548
where:
bonds (distance) C4'-P energy: -6.871
bonds (distance) P-C4' energy: -5.041
flat angles C4'-P-C4' energy: -5.719
flat angles P-C4'-P energy: -2.893
tors. eta vs tors. theta energy: -9.199
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -106.703764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.703764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.862117 (E_RNA)
where:
Base-Base interactions energy: -69.559
where: short stacking energy: -25.979
Base-Backbone interact. energy: -0.030
local terms energy: -37.272695
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -8.511
flat angles P-C4'-P energy: -4.317
tors. eta vs tors. theta energy: -8.982
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -106.678173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.678173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.678173 (E_RNA)
where:
Base-Base interactions energy: -70.059
where: short stacking energy: -29.538
Base-Backbone interact. energy: -0.157
local terms energy: -36.461938
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -8.705
flat angles P-C4'-P energy: -5.329
tors. eta vs tors. theta energy: -7.044
Dist. restrs. and SS energy: -0.000 (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: 42
Temperature: 1.000000
Total energy: -107.792733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.792733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.799790 (E_RNA)
where:
Base-Base interactions energy: -69.296
where: short stacking energy: -25.517
Base-Backbone interact. energy: -0.390
local terms energy: -38.113862
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -9.053
flat angles P-C4'-P energy: -4.620
tors. eta vs tors. theta energy: -8.898
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -108.656342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.656342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.681058 (E_RNA)
where:
Base-Base interactions energy: -73.211
where: short stacking energy: -29.750
Base-Backbone interact. energy: -0.464
local terms energy: -35.005462
where:
bonds (distance) C4'-P energy: -7.099
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.419
flat angles P-C4'-P energy: -4.422
tors. eta vs tors. theta energy: -7.429
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: 42
Temperature: 1.100000
Total energy: -102.945357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.945357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.958132 (E_RNA)
where:
Base-Base interactions energy: -71.076
where: short stacking energy: -26.017
Base-Backbone interact. energy: -1.116
local terms energy: -30.765212
where:
bonds (distance) C4'-P energy: -5.953
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -5.697
flat angles P-C4'-P energy: -5.205
tors. eta vs tors. theta energy: -6.105
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -95.655309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.655309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.662993 (E_RNA)
where:
Base-Base interactions energy: -68.293
where: short stacking energy: -23.111
Base-Backbone interact. energy: -0.325
local terms energy: -27.045020
where:
bonds (distance) C4'-P energy: -5.848
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -3.463
flat angles P-C4'-P energy: -4.544
tors. eta vs tors. theta energy: -4.095
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: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -101.880885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.880885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.909462 (E_RNA)
where:
Base-Base interactions energy: -66.215
where: short stacking energy: -27.129
Base-Backbone interact. energy: -1.297
local terms energy: -34.397292
where:
bonds (distance) C4'-P energy: -6.561
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -6.602
flat angles P-C4'-P energy: -7.132
tors. eta vs tors. theta energy: -5.272
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: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -95.293004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.380919 (E_RNA)
where:
Base-Base interactions energy: -63.695
where: short stacking energy: -24.273
Base-Backbone interact. energy: 0.579
local terms energy: -32.265185
where:
bonds (distance) C4'-P energy: -6.421
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -7.319
flat angles P-C4'-P energy: -4.928
tors. eta vs tors. theta energy: -4.798
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: 9, replica: 6
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -98.878594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.878594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.878594 (E_RNA)
where:
Base-Base interactions energy: -62.510
where: short stacking energy: -20.533
Base-Backbone interact. energy: -0.175
local terms energy: -36.193697
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.854
flat angles P-C4'-P energy: -5.065
tors. eta vs tors. theta energy: -5.820
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -91.484271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.509913 (E_RNA)
where:
Base-Base interactions energy: -55.746
where: short stacking energy: -27.720
Base-Backbone interact. energy: -0.574
local terms energy: -35.189638
where:
bonds (distance) C4'-P energy: -7.989
bonds (distance) P-C4' energy: -9.330
flat angles C4'-P-C4' energy: -8.360
flat angles P-C4'-P energy: -6.211
tors. eta vs tors. theta energy: -3.298
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: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -107.486874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.486874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.620823 (E_RNA)
where:
Base-Base interactions energy: -72.061
where: short stacking energy: -32.361
Base-Backbone interact. energy: -1.099
local terms energy: -34.461075
where:
bonds (distance) C4'-P energy: -6.093
bonds (distance) P-C4' energy: -8.183
flat angles C4'-P-C4' energy: -6.768
flat angles P-C4'-P energy: -5.675
tors. eta vs tors. theta energy: -7.742
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -106.130188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.130188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.130188 (E_RNA)
where:
Base-Base interactions energy: -72.753
where: short stacking energy: -30.108
Base-Backbone interact. energy: -1.025
local terms energy: -32.352529
where:
bonds (distance) C4'-P energy: -6.548
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -6.210
flat angles P-C4'-P energy: -3.872
tors. eta vs tors. theta energy: -7.610
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -106.067324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.067324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.067324 (E_RNA)
where:
Base-Base interactions energy: -69.218
where: short stacking energy: -27.562
Base-Backbone interact. energy: -0.815
local terms energy: -36.033766
where:
bonds (distance) C4'-P energy: -6.942
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -7.438
flat angles P-C4'-P energy: -7.373
tors. eta vs tors. theta energy: -5.452
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -104.717059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.717059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.851414 (E_RNA)
where:
Base-Base interactions energy: -69.821
where: short stacking energy: -26.782
Base-Backbone interact. energy: -0.020
local terms energy: -35.010124
where:
bonds (distance) C4'-P energy: -6.569
bonds (distance) P-C4' energy: -7.696
flat angles C4'-P-C4' energy: -8.656
flat angles P-C4'-P energy: -4.013
tors. eta vs tors. theta energy: -8.076
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -101.719207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.719207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.719225 (E_RNA)
where:
Base-Base interactions energy: -69.508
where: short stacking energy: -27.689
Base-Backbone interact. energy: -1.194
local terms energy: -31.016953
where:
bonds (distance) C4'-P energy: -6.434
bonds (distance) P-C4' energy: -7.696
flat angles C4'-P-C4' energy: -6.815
flat angles P-C4'-P energy: -4.050
tors. eta vs tors. theta energy: -6.023
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -99.545939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.545939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.597673 (E_RNA)
where:
Base-Base interactions energy: -65.608
where: short stacking energy: -27.659
Base-Backbone interact. energy: -0.004
local terms energy: -33.985750
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -7.223
flat angles C4'-P-C4' energy: -6.998
flat angles P-C4'-P energy: -7.089
tors. eta vs tors. theta energy: -4.902
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -98.920715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.920715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.920715 (E_RNA)
where:
Base-Base interactions energy: -61.827
where: short stacking energy: -25.164
Base-Backbone interact. energy: -1.051
local terms energy: -36.042624
where:
bonds (distance) C4'-P energy: -6.363
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.928
flat angles P-C4'-P energy: -6.274
tors. eta vs tors. theta energy: -5.899
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -89.845414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.972666 (E_RNA)
where:
Base-Base interactions energy: -60.411
where: short stacking energy: -19.767
Base-Backbone interact. energy: -0.021
local terms energy: -29.540386
where:
bonds (distance) C4'-P energy: -5.278
bonds (distance) P-C4' energy: -5.855
flat angles C4'-P-C4' energy: -8.602
flat angles P-C4'-P energy: -4.079
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -98.084905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.084905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.084905 (E_RNA)
where:
Base-Base interactions energy: -63.508
where: short stacking energy: -24.285
Base-Backbone interact. energy: -0.661
local terms energy: -33.916172
where:
bonds (distance) C4'-P energy: -5.171
bonds (distance) P-C4' energy: -6.794
flat angles C4'-P-C4' energy: -7.877
flat angles P-C4'-P energy: -5.233
tors. eta vs tors. theta energy: -8.841
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: 10, replica: 7
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -90.769676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.779652 (E_RNA)
where:
Base-Base interactions energy: -60.526
where: short stacking energy: -23.418
Base-Backbone interact. energy: -0.976
local terms energy: -29.277813
where:
bonds (distance) C4'-P energy: -4.674
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.136
flat angles P-C4'-P energy: -4.801
tors. eta vs tors. theta energy: -3.850
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: 1
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -106.910997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.910997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.915382 (E_RNA)
where:
Base-Base interactions energy: -69.405
where: short stacking energy: -27.777
Base-Backbone interact. energy: -0.584
local terms energy: -36.926240
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -7.863
flat angles P-C4'-P energy: -4.057
tors. eta vs tors. theta energy: -7.697
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -107.005066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.075885 (E_RNA)
where:
Base-Base interactions energy: -66.213
where: short stacking energy: -25.735
Base-Backbone interact. energy: -1.295
local terms energy: -39.568422
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -7.867
flat angles P-C4'-P energy: -7.741
tors. eta vs tors. theta energy: -7.386
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: 3, replica: 3
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -103.376924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.376924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.393207 (E_RNA)
where:
Base-Base interactions energy: -66.646
where: short stacking energy: -27.600
Base-Backbone interact. energy: -1.643
local terms energy: -35.103719
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -8.259
flat angles C4'-P-C4' energy: -5.646
flat angles P-C4'-P energy: -5.357
tors. eta vs tors. theta energy: -9.053
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: 44
Temperature: 1.050000
Total energy: -103.475503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.475503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.498489 (E_RNA)
where:
Base-Base interactions energy: -68.394
where: short stacking energy: -26.639
Base-Backbone interact. energy: -0.430
local terms energy: -34.673872
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -7.275
flat angles P-C4'-P energy: -3.908
tors. eta vs tors. theta energy: -6.760
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -104.441207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.441207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.483963 (E_RNA)
where:
Base-Base interactions energy: -68.712
where: short stacking energy: -28.694
Base-Backbone interact. energy: -0.881
local terms energy: -34.891204
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.280
flat angles P-C4'-P energy: -4.764
tors. eta vs tors. theta energy: -5.635
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: 9
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -100.889988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.051988 (E_RNA)
where:
Base-Base interactions energy: -65.286
where: short stacking energy: -26.404
Base-Backbone interact. energy: -0.001
local terms energy: -35.765409
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -6.710
flat angles C4'-P-C4' energy: -8.090
flat angles P-C4'-P energy: -6.102
tors. eta vs tors. theta energy: -8.060
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -97.908902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.908902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.052354 (E_RNA)
where:
Base-Base interactions energy: -64.945
where: short stacking energy: -26.314
Base-Backbone interact. energy: -0.427
local terms energy: -32.680471
where:
bonds (distance) C4'-P energy: -4.649
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -8.484
flat angles P-C4'-P energy: -6.006
tors. eta vs tors. theta energy: -4.933
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -97.085161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.085161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.117580 (E_RNA)
where:
Base-Base interactions energy: -65.025
where: short stacking energy: -24.864
Base-Backbone interact. energy: -0.007
local terms energy: -32.085101
where:
bonds (distance) C4'-P energy: -5.961
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -5.927
flat angles P-C4'-P energy: -4.694
tors. eta vs tors. theta energy: -7.715
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: 44
Temperature: 1.300000
Total energy: -95.206663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.206663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.228582 (E_RNA)
where:
Base-Base interactions energy: -64.008
where: short stacking energy: -26.087
Base-Backbone interact. energy: -0.550
local terms energy: -30.669893
where:
bonds (distance) C4'-P energy: -8.342
bonds (distance) P-C4' energy: -6.516
flat angles C4'-P-C4' energy: -8.073
flat angles P-C4'-P energy: -3.110
tors. eta vs tors. theta energy: -4.629
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: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -86.376828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.376828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.376828 (E_RNA)
where:
Base-Base interactions energy: -61.894
where: short stacking energy: -24.500
Base-Backbone interact. energy: -0.376
local terms energy: -24.106808
where:
bonds (distance) C4'-P energy: -4.094
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -6.953
flat angles P-C4'-P energy: -1.438
tors. eta vs tors. theta energy: -4.715
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -105.654666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.654666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.654666 (E_RNA)
where:
Base-Base interactions energy: -71.475
where: short stacking energy: -23.748
Base-Backbone interact. energy: -0.454
local terms energy: -33.725609
where:
bonds (distance) C4'-P energy: -5.552
bonds (distance) P-C4' energy: -8.199
flat angles C4'-P-C4' energy: -7.428
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -7.668
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -106.114220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.114220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.117647 (E_RNA)
where:
Base-Base interactions energy: -71.832
where: short stacking energy: -30.142
Base-Backbone interact. energy: -0.021
local terms energy: -34.265407
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -7.501
flat angles C4'-P-C4' energy: -7.152
flat angles P-C4'-P energy: -4.587
tors. eta vs tors. theta energy: -7.652
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -106.388303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.388303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.388303 (E_RNA)
where:
Base-Base interactions energy: -69.008
where: short stacking energy: -29.648
Base-Backbone interact. energy: -1.336
local terms energy: -36.044331
where:
bonds (distance) C4'-P energy: -6.913
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.797
flat angles P-C4'-P energy: -5.730
tors. eta vs tors. theta energy: -6.545
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: 4, replica: 5
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -100.202787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.202787 (E_RNA)
where:
Base-Base interactions energy: -69.815
where: short stacking energy: -27.193
Base-Backbone interact. energy: -1.194
local terms energy: -29.193685
where:
bonds (distance) C4'-P energy: -2.607
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -7.984
flat angles P-C4'-P energy: -5.974
tors. eta vs tors. theta energy: -5.131
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -96.880143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.887089 (E_RNA)
where:
Base-Base interactions energy: -71.592
where: short stacking energy: -31.045
Base-Backbone interact. energy: -0.002
local terms energy: -25.293848
where:
bonds (distance) C4'-P energy: -3.797
bonds (distance) P-C4' energy: -4.792
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: -3.543
tors. eta vs tors. theta energy: -4.929
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: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -101.380767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.380767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.380767 (E_RNA)
where:
Base-Base interactions energy: -69.581
where: short stacking energy: -29.393
Base-Backbone interact. energy: -0.160
local terms energy: -31.640575
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.351
flat angles P-C4'-P energy: -0.865
tors. eta vs tors. theta energy: -8.093
Dist. restrs. and SS energy: -0.000 (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: 45
Temperature: 1.200000
Total energy: -98.662133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.662133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.680253 (E_RNA)
where:
Base-Base interactions energy: -65.844
where: short stacking energy: -25.183
Base-Backbone interact. energy: -0.027
local terms energy: -32.809369
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -2.636
tors. eta vs tors. theta energy: -7.102
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: 7
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -98.001967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.001967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.031549 (E_RNA)
where:
Base-Base interactions energy: -60.543
where: short stacking energy: -24.830
Base-Backbone interact. energy: -0.331
local terms energy: -37.156876
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -8.268
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -4.556
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -87.724623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.724623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.724623 (E_RNA)
where:
Base-Base interactions energy: -58.905
where: short stacking energy: -18.497
Base-Backbone interact. energy: -0.218
local terms energy: -28.600966
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -5.605
flat angles P-C4'-P energy: -3.398
tors. eta vs tors. theta energy: -3.266
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: 10, replica: 8
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -95.468767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.468767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.468767 (E_RNA)
where:
Base-Base interactions energy: -63.615
where: short stacking energy: -23.545
Base-Backbone interact. energy: -0.137
local terms energy: -31.715958
where:
bonds (distance) C4'-P energy: -4.114
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.999
flat angles P-C4'-P energy: -3.958
tors. eta vs tors. theta energy: -7.296
Dist. restrs. and SS energy: 0.000 (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: 46
Temperature: 0.900000
Total energy: -108.041827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.041827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.041827 (E_RNA)
where:
Base-Base interactions energy: -74.917
where: short stacking energy: -32.977
Base-Backbone interact. energy: -0.486
local terms energy: -32.638576
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -1.828
flat angles P-C4'-P energy: -5.930
tors. eta vs tors. theta energy: -8.544
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -110.883635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.883635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.884149 (E_RNA)
where:
Base-Base interactions energy: -72.246
where: short stacking energy: -29.281
Base-Backbone interact. energy: -1.071
local terms energy: -37.566845
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -8.897
flat angles P-C4'-P energy: -4.452
tors. eta vs tors. theta energy: -7.383
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: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -107.809017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.809017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.857193 (E_RNA)
where:
Base-Base interactions energy: -71.939
where: short stacking energy: -28.678
Base-Backbone interact. energy: -0.610
local terms energy: -35.308305
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.542
flat angles P-C4'-P energy: -3.072
tors. eta vs tors. theta energy: -9.532
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: 4, replica: 5
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -106.600624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.600624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.893810 (E_RNA)
where:
Base-Base interactions energy: -70.361
where: short stacking energy: -28.723
Base-Backbone interact. energy: -1.245
local terms energy: -35.288509
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -5.002
flat angles P-C4'-P energy: -6.904
tors. eta vs tors. theta energy: -7.290
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -104.037122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.082417 (E_RNA)
where:
Base-Base interactions energy: -67.594
where: short stacking energy: -27.869
Base-Backbone interact. energy: -0.069
local terms energy: -36.419327
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -6.616
flat angles C4'-P-C4' energy: -9.360
flat angles P-C4'-P energy: -4.843
tors. eta vs tors. theta energy: -7.693
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: 6
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -98.115465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.160533 (E_RNA)
where:
Base-Base interactions energy: -64.733
where: short stacking energy: -26.706
Base-Backbone interact. energy: -0.031
local terms energy: -33.396872
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -4.834
flat angles P-C4'-P energy: -6.570
tors. eta vs tors. theta energy: -6.478
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: 46
Temperature: 1.200000
Total energy: -97.556788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.556788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.556788 (E_RNA)
where:
Base-Base interactions energy: -67.121
where: short stacking energy: -26.701
Base-Backbone interact. energy: -0.751
local terms energy: -29.684779
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -4.192
flat angles C4'-P-C4' energy: -4.899
flat angles P-C4'-P energy: -4.393
tors. eta vs tors. theta energy: -8.017
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -97.861004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.861004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.989426 (E_RNA)
where:
Base-Base interactions energy: -68.132
where: short stacking energy: -28.955
Base-Backbone interact. energy: -0.893
local terms energy: -28.963978
where:
bonds (distance) C4'-P energy: -8.077
bonds (distance) P-C4' energy: -6.128
flat angles C4'-P-C4' energy: -4.698
flat angles P-C4'-P energy: -5.121
tors. eta vs tors. theta energy: -4.940
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -97.587917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.751064 (E_RNA)
where:
Base-Base interactions energy: -63.827
where: short stacking energy: -27.173
Base-Backbone interact. energy: -0.260
local terms energy: -33.664179
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -7.407
flat angles P-C4'-P energy: -5.791
tors. eta vs tors. theta energy: -5.827
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -89.571869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.571869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.631515 (E_RNA)
where:
Base-Base interactions energy: -58.779
where: short stacking energy: -24.780
Base-Backbone interact. energy: -0.780
local terms energy: -30.072625
where:
bonds (distance) C4'-P energy: -3.726
bonds (distance) P-C4' energy: -6.475
flat angles C4'-P-C4' energy: -6.424
flat angles P-C4'-P energy: -6.778
tors. eta vs tors. theta energy: -6.670
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: 3
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -106.600418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.743290 (E_RNA)
where:
Base-Base interactions energy: -72.104
where: short stacking energy: -30.350
Base-Backbone interact. energy: -0.638
local terms energy: -34.001781
where:
bonds (distance) C4'-P energy: -5.954
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -6.850
flat angles P-C4'-P energy: -5.384
tors. eta vs tors. theta energy: -7.392
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -107.620794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.620794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.668043 (E_RNA)
where:
Base-Base interactions energy: -70.581
where: short stacking energy: -27.567
Base-Backbone interact. energy: -0.311
local terms energy: -36.775978
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.454
flat angles P-C4'-P energy: -4.157
tors. eta vs tors. theta energy: -8.867
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -107.110657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.110657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.127923 (E_RNA)
where:
Base-Base interactions energy: -69.855
where: short stacking energy: -27.752
Base-Backbone interact. energy: -0.012
local terms energy: -37.261617
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -7.920
flat angles C4'-P-C4' energy: -7.773
flat angles P-C4'-P energy: -6.280
tors. eta vs tors. theta energy: -8.603
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: 4
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -101.626010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.626010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.626010 (E_RNA)
where:
Base-Base interactions energy: -67.597
where: short stacking energy: -27.685
Base-Backbone interact. energy: -1.059
local terms energy: -32.969693
where:
bonds (distance) C4'-P energy: -7.245
bonds (distance) P-C4' energy: -9.334
flat angles C4'-P-C4' energy: -7.264
flat angles P-C4'-P energy: -4.252
tors. eta vs tors. theta energy: -4.876
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -100.227810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.227810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.227810 (E_RNA)
where:
Base-Base interactions energy: -67.639
where: short stacking energy: -26.618
Base-Backbone interact. energy: -0.502
local terms energy: -32.086560
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -5.609
flat angles C4'-P-C4' energy: -7.843
flat angles P-C4'-P energy: -1.634
tors. eta vs tors. theta energy: -8.915
Dist. restrs. and SS energy: -0.000 (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: 47
Temperature: 1.150000
Total energy: -103.416727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.416727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.600496 (E_RNA)
where:
Base-Base interactions energy: -67.754
where: short stacking energy: -31.139
Base-Backbone interact. energy: -0.528
local terms energy: -35.318279
where:
bonds (distance) C4'-P energy: -7.097
bonds (distance) P-C4' energy: -6.259
flat angles C4'-P-C4' energy: -7.662
flat angles P-C4'-P energy: -7.308
tors. eta vs tors. theta energy: -6.993
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -97.199849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.351086 (E_RNA)
where:
Base-Base interactions energy: -65.402
where: short stacking energy: -25.440
Base-Backbone interact. energy: -0.509
local terms energy: -31.440102
where:
bonds (distance) C4'-P energy: -6.028
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -5.955
flat angles P-C4'-P energy: -5.132
tors. eta vs tors. theta energy: -5.001
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: 8, replica: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -93.123149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.123149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.229023 (E_RNA)
where:
Base-Base interactions energy: -66.056
where: short stacking energy: -25.877
Base-Backbone interact. energy: -1.484
local terms energy: -25.688785
where:
bonds (distance) C4'-P energy: -5.357
bonds (distance) P-C4' energy: -3.889
flat angles C4'-P-C4' energy: -1.187
flat angles P-C4'-P energy: -5.629
tors. eta vs tors. theta energy: -9.627
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -94.951435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.951435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.021955 (E_RNA)
where:
Base-Base interactions energy: -58.260
where: short stacking energy: -20.363
Base-Backbone interact. energy: -0.334
local terms energy: -36.428031
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.949
flat angles P-C4'-P energy: -5.532
tors. eta vs tors. theta energy: -7.099
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: 8
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -89.597413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.695686 (E_RNA)
where:
Base-Base interactions energy: -59.593
where: short stacking energy: -21.829
Base-Backbone interact. energy: -1.263
local terms energy: -28.840395
where:
bonds (distance) C4'-P energy: -3.851
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -6.774
flat angles P-C4'-P energy: -5.120
tors. eta vs tors. theta energy: -5.101
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: 1, replica: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -106.895814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.026623 (E_RNA)
where:
Base-Base interactions energy: -66.990
where: short stacking energy: -27.810
Base-Backbone interact. energy: -1.287
local terms energy: -38.750135
where:
bonds (distance) C4'-P energy: -8.288
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -7.405
tors. eta vs tors. theta energy: -6.705
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: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -109.378298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.392833 (E_RNA)
where:
Base-Base interactions energy: -68.189
where: short stacking energy: -29.548
Base-Backbone interact. energy: -1.636
local terms energy: -39.567021
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -8.559
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -7.757
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: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -106.642381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.642381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.647143 (E_RNA)
where:
Base-Base interactions energy: -68.027
where: short stacking energy: -26.588
Base-Backbone interact. energy: -1.385
local terms energy: -37.235389
where:
bonds (distance) C4'-P energy: -6.061
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.944
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: -8.100
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -104.780208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.780208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.780208 (E_RNA)
where:
Base-Base interactions energy: -69.263
where: short stacking energy: -28.914
Base-Backbone interact. energy: -0.772
local terms energy: -34.745359
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.117
flat angles P-C4'-P energy: -6.774
tors. eta vs tors. theta energy: -5.171
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -102.957378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.957378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.984185 (E_RNA)
where:
Base-Base interactions energy: -67.430
where: short stacking energy: -25.638
Base-Backbone interact. energy: -0.427
local terms energy: -35.127698
where:
bonds (distance) C4'-P energy: -7.137
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -7.200
flat angles P-C4'-P energy: -5.776
tors. eta vs tors. theta energy: -6.633
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -96.176793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.394823 (E_RNA)
where:
Base-Base interactions energy: -61.896
where: short stacking energy: -32.020
Base-Backbone interact. energy: -0.080
local terms energy: -34.419435
where:
bonds (distance) C4'-P energy: -7.662
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.159
flat angles P-C4'-P energy: -4.675
tors. eta vs tors. theta energy: -5.798
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: 7, replica: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -102.226972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.226972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.230009 (E_RNA)
where:
Base-Base interactions energy: -66.806
where: short stacking energy: -28.299
Base-Backbone interact. energy: -0.414
local terms energy: -35.009755
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -6.291
flat angles P-C4'-P energy: -4.759
tors. eta vs tors. theta energy: -7.352
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: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -91.006058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.006058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.006058 (E_RNA)
where:
Base-Base interactions energy: -61.398
where: short stacking energy: -27.444
Base-Backbone interact. energy: -0.025
local terms energy: -29.582383
where:
bonds (distance) C4'-P energy: -6.976
bonds (distance) P-C4' energy: -6.321
flat angles C4'-P-C4' energy: -5.786
flat angles P-C4'-P energy: -4.505
tors. eta vs tors. theta energy: -5.996
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -97.235423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.235423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.354885 (E_RNA)
where:
Base-Base interactions energy: -62.315
where: short stacking energy: -22.915
Base-Backbone interact. energy: -0.963
local terms energy: -34.076766
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.883
flat angles P-C4'-P energy: -6.042
tors. eta vs tors. theta energy: -3.847
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -91.180677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.301969 (E_RNA)
where:
Base-Base interactions energy: -58.199
where: short stacking energy: -24.486
Base-Backbone interact. energy: -0.482
local terms energy: -32.620955
where:
bonds (distance) C4'-P energy: -7.195
bonds (distance) P-C4' energy: -4.268
flat angles C4'-P-C4' energy: -7.600
flat angles P-C4'-P energy: -6.137
tors. eta vs tors. theta energy: -7.420
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: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -109.786068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.786068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.794925 (E_RNA)
where:
Base-Base interactions energy: -73.109
where: short stacking energy: -29.194
Base-Backbone interact. energy: -0.764
local terms energy: -35.922216
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -4.557
tors. eta vs tors. theta energy: -7.855
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: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -108.302716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.302716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.320035 (E_RNA)
where:
Base-Base interactions energy: -71.828
where: short stacking energy: -30.179
Base-Backbone interact. energy: -0.014
local terms energy: -36.478515
where:
bonds (distance) C4'-P energy: -6.913
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -8.835
flat angles P-C4'-P energy: -4.089
tors. eta vs tors. theta energy: -9.333
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: 3
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -101.729412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.729412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.734170 (E_RNA)
where:
Base-Base interactions energy: -66.693
where: short stacking energy: -29.408
Base-Backbone interact. energy: -0.002
local terms energy: -35.038636
where:
bonds (distance) C4'-P energy: -5.573
bonds (distance) P-C4' energy: -7.607
flat angles C4'-P-C4' energy: -8.310
flat angles P-C4'-P energy: -4.276
tors. eta vs tors. theta energy: -9.273
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -105.361713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.361713 (E_RNA)
where:
Base-Base interactions energy: -72.072
where: short stacking energy: -27.158
Base-Backbone interact. energy: -1.423
local terms energy: -31.866921
where:
bonds (distance) C4'-P energy: -5.377
bonds (distance) P-C4' energy: -6.752
flat angles C4'-P-C4' energy: -6.182
flat angles P-C4'-P energy: -4.218
tors. eta vs tors. theta energy: -9.337
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -99.870177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.941389 (E_RNA)
where:
Base-Base interactions energy: -67.698
where: short stacking energy: -29.342
Base-Backbone interact. energy: -0.793
local terms energy: -31.450786
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -5.076
flat angles P-C4'-P energy: -6.603
tors. eta vs tors. theta energy: -5.444
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -98.490373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.490373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.535103 (E_RNA)
where:
Base-Base interactions energy: -68.365
where: short stacking energy: -28.642
Base-Backbone interact. energy: -0.403
local terms energy: -29.766705
where:
bonds (distance) C4'-P energy: -6.958
bonds (distance) P-C4' energy: -7.935
flat angles C4'-P-C4' energy: -5.209
flat angles P-C4'-P energy: -2.536
tors. eta vs tors. theta energy: -7.129
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: 6
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -102.355461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.377994 (E_RNA)
where:
Base-Base interactions energy: -67.367
where: short stacking energy: -27.828
Base-Backbone interact. energy: -1.225
local terms energy: -33.785748
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -5.910
flat angles P-C4'-P energy: -4.200
tors. eta vs tors. theta energy: -7.490
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: 8
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -95.463219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.463219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.520598 (E_RNA)
where:
Base-Base interactions energy: -63.935
where: short stacking energy: -25.639
Base-Backbone interact. energy: -0.001
local terms energy: -31.585110
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -8.389
flat angles C4'-P-C4' energy: -6.498
flat angles P-C4'-P energy: -1.195
tors. eta vs tors. theta energy: -9.193
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: 49
Temperature: 1.300000
Total energy: -95.548076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.654064 (E_RNA)
where:
Base-Base interactions energy: -66.952
where: short stacking energy: -27.190
Base-Backbone interact. energy: -0.163
local terms energy: -28.539000
where:
bonds (distance) C4'-P energy: -6.188
bonds (distance) P-C4' energy: -6.171
flat angles C4'-P-C4' energy: -9.203
flat angles P-C4'-P energy: -2.184
tors. eta vs tors. theta energy: -4.793
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: 10, replica: 7
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -83.904032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.417306 (E_RNA)
where:
Base-Base interactions energy: -53.002
where: short stacking energy: -23.693
Base-Backbone interact. energy: -0.026
local terms energy: -31.389336
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -6.061
flat angles P-C4'-P energy: -3.125
tors. eta vs tors. theta energy: -5.691
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -108.847283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.847283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.847283 (E_RNA)
where:
Base-Base interactions energy: -70.548
where: short stacking energy: -30.213
Base-Backbone interact. energy: -1.002
local terms energy: -37.297743
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -7.888
flat angles P-C4'-P energy: -4.498
tors. eta vs tors. theta energy: -8.066
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: 2, replica: 1
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -110.201465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.201465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.210718 (E_RNA)
where:
Base-Base interactions energy: -72.630
where: short stacking energy: -29.950
Base-Backbone interact. energy: -0.688
local terms energy: -36.892318
where:
bonds (distance) C4'-P energy: -6.951
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -6.280
flat angles P-C4'-P energy: -5.488
tors. eta vs tors. theta energy: -9.298
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: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -102.848269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.848269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.889068 (E_RNA)
where:
Base-Base interactions energy: -65.610
where: short stacking energy: -22.375
Base-Backbone interact. energy: -0.001
local terms energy: -37.278438
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -6.063
tors. eta vs tors. theta energy: -7.629
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: 4, replica: 3
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -101.660034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.660034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.700595 (E_RNA)
where:
Base-Base interactions energy: -68.596
where: short stacking energy: -27.244
Base-Backbone interact. energy: -1.420
local terms energy: -31.684160
where:
bonds (distance) C4'-P energy: -8.086
bonds (distance) P-C4' energy: -7.001
flat angles C4'-P-C4' energy: -5.973
flat angles P-C4'-P energy: -4.601
tors. eta vs tors. theta energy: -6.023
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: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -100.884800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.884800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.999147 (E_RNA)
where:
Base-Base interactions energy: -72.202
where: short stacking energy: -29.826
Base-Backbone interact. energy: 1.454
local terms energy: -30.250706
where:
bonds (distance) C4'-P energy: -6.345
bonds (distance) P-C4' energy: -6.271
flat angles C4'-P-C4' energy: -7.265
flat angles P-C4'-P energy: -3.833
tors. eta vs tors. theta energy: -6.536
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -94.387484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.432303 (E_RNA)
where:
Base-Base interactions energy: -61.695
where: short stacking energy: -24.093
Base-Backbone interact. energy: -0.018
local terms energy: -32.719661
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -6.043
flat angles C4'-P-C4' energy: -7.109
flat angles P-C4'-P energy: -6.217
tors. eta vs tors. theta energy: -4.439
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: 50
Temperature: 1.200000
Total energy: -95.680301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.701609 (E_RNA)
where:
Base-Base interactions energy: -68.070
where: short stacking energy: -26.288
Base-Backbone interact. energy: -0.013
local terms energy: -27.619127
where:
bonds (distance) C4'-P energy: -3.994
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -7.387
flat angles P-C4'-P energy: -2.127
tors. eta vs tors. theta energy: -6.779
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -85.546849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.546849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.625744 (E_RNA)
where:
Base-Base interactions energy: -55.993
where: short stacking energy: -18.211
Base-Backbone interact. energy: -0.519
local terms energy: -29.114376
where:
bonds (distance) C4'-P energy: -4.300
bonds (distance) P-C4' energy: -6.925
flat angles C4'-P-C4' energy: -7.265
flat angles P-C4'-P energy: -4.555
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: 9, replica: 7
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -93.550746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.550746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.688749 (E_RNA)
where:
Base-Base interactions energy: -54.594
where: short stacking energy: -22.340
Base-Backbone interact. energy: -0.001
local terms energy: -39.093690
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -8.454
flat angles C4'-P-C4' energy: -7.492
flat angles P-C4'-P energy: -5.436
tors. eta vs tors. theta energy: -8.559
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: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -93.099693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.113854 (E_RNA)
where:
Base-Base interactions energy: -64.633
where: short stacking energy: -24.017
Base-Backbone interact. energy: -0.048
local terms energy: -28.432366
where:
bonds (distance) C4'-P energy: -7.452
bonds (distance) P-C4' energy: -4.185
flat angles C4'-P-C4' energy: -6.916
flat angles P-C4'-P energy: -5.674
tors. eta vs tors. theta energy: -4.206
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: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -110.387060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.387060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.387060 (E_RNA)
where:
Base-Base interactions energy: -73.618
where: short stacking energy: -30.405
Base-Backbone interact. energy: -0.829
local terms energy: -35.940199
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -8.057
flat angles P-C4'-P energy: -2.990
tors. eta vs tors. theta energy: -6.494
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: 2, replica: 1
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -104.975575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.975575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.007329 (E_RNA)
where:
Base-Base interactions energy: -71.202
where: short stacking energy: -30.496
Base-Backbone interact. energy: -0.916
local terms energy: -32.888694
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.331
flat angles C4'-P-C4' energy: -9.091
flat angles P-C4'-P energy: -3.152
tors. eta vs tors. theta energy: -5.548
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -104.370359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.427517 (E_RNA)
where:
Base-Base interactions energy: -71.913
where: short stacking energy: -30.501
Base-Backbone interact. energy: -0.003
local terms energy: -32.510769
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -8.908
flat angles C4'-P-C4' energy: -6.033
flat angles P-C4'-P energy: -2.812
tors. eta vs tors. theta energy: -8.147
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: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -105.566639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.566639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.580246 (E_RNA)
where:
Base-Base interactions energy: -68.169
where: short stacking energy: -26.567
Base-Backbone interact. energy: -0.062
local terms energy: -37.348929
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -7.609
flat angles C4'-P-C4' energy: -7.068
flat angles P-C4'-P energy: -4.830
tors. eta vs tors. theta energy: -9.054
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: 51
Temperature: 1.100000
Total energy: -102.298799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.308991 (E_RNA)
where:
Base-Base interactions energy: -65.242
where: short stacking energy: -23.871
Base-Backbone interact. energy: -1.573
local terms energy: -35.493650
where:
bonds (distance) C4'-P energy: -7.854
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -6.668
flat angles P-C4'-P energy: -6.264
tors. eta vs tors. theta energy: -5.853
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: 51
Temperature: 1.150000
Total energy: -102.592364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.592364 (E_RNA)
where:
Base-Base interactions energy: -68.758
where: short stacking energy: -28.975
Base-Backbone interact. energy: -0.729
local terms energy: -33.105314
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -6.490
flat angles P-C4'-P energy: -4.053
tors. eta vs tors. theta energy: -6.024
Dist. restrs. and SS energy: 0.000 (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: 51
Temperature: 1.200000
Total energy: -99.951338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.951338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.951338 (E_RNA)
where:
Base-Base interactions energy: -68.633
where: short stacking energy: -28.090
Base-Backbone interact. energy: -0.009
local terms energy: -31.309158
where:
bonds (distance) C4'-P energy: -7.312
bonds (distance) P-C4' energy: -6.091
flat angles C4'-P-C4' energy: -7.852
flat angles P-C4'-P energy: -2.817
tors. eta vs tors. theta energy: -7.237
Dist. restrs. and SS energy: -0.000 (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: 51
Temperature: 1.250000
Total energy: -84.227903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.227903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.768277 (E_RNA)
where:
Base-Base interactions energy: -54.504
where: short stacking energy: -21.537
Base-Backbone interact. energy: -1.380
local terms energy: -28.883658
where:
bonds (distance) C4'-P energy: -6.338
bonds (distance) P-C4' energy: -5.532
flat angles C4'-P-C4' energy: -4.588
flat angles P-C4'-P energy: -6.296
tors. eta vs tors. theta energy: -6.129
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -86.027214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.027214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.040919 (E_RNA)
where:
Base-Base interactions energy: -56.777
where: short stacking energy: -23.163
Base-Backbone interact. energy: -0.032
local terms energy: -29.231995
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -6.297
flat angles C4'-P-C4' energy: -6.935
flat angles P-C4'-P energy: -3.936
tors. eta vs tors. theta energy: -4.132
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -97.641157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.641157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.808456 (E_RNA)
where:
Base-Base interactions energy: -65.219
where: short stacking energy: -27.070
Base-Backbone interact. energy: -0.000
local terms energy: -32.589452
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -5.226
flat angles C4'-P-C4' energy: -6.463
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -6.641
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: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -107.114130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.114130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.151401 (E_RNA)
where:
Base-Base interactions energy: -67.741
where: short stacking energy: -27.282
Base-Backbone interact. energy: -0.396
local terms energy: -39.014230
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -6.777
tors. eta vs tors. theta energy: -7.660
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -106.739880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.739880 (E_RNA)
where:
Base-Base interactions energy: -69.533
where: short stacking energy: -29.210
Base-Backbone interact. energy: -1.300
local terms energy: -35.907525
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.910
flat angles P-C4'-P energy: -6.370
tors. eta vs tors. theta energy: -7.248
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -107.216341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.221422 (E_RNA)
where:
Base-Base interactions energy: -69.909
where: short stacking energy: -26.811
Base-Backbone interact. energy: -0.002
local terms energy: -37.310771
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -7.837
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -109.458481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.465409 (E_RNA)
where:
Base-Base interactions energy: -71.673
where: short stacking energy: -28.128
Base-Backbone interact. energy: -0.329
local terms energy: -37.463900
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -8.164
flat angles P-C4'-P energy: -4.839
tors. eta vs tors. theta energy: -7.946
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: 8
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -96.409444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.409444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.409444 (E_RNA)
where:
Base-Base interactions energy: -63.506
where: short stacking energy: -23.617
Base-Backbone interact. energy: -0.001
local terms energy: -32.903202
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -6.947
flat angles P-C4'-P energy: -4.262
tors. eta vs tors. theta energy: -6.183
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -103.909362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.909362 (E_RNA)
where:
Base-Base interactions energy: -68.602
where: short stacking energy: -29.186
Base-Backbone interact. energy: -1.064
local terms energy: -34.242918
where:
bonds (distance) C4'-P energy: -7.162
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -5.418
flat angles P-C4'-P energy: -5.675
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: 7, replica: 7
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -94.465890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.465890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.465890 (E_RNA)
where:
Base-Base interactions energy: -61.623
where: short stacking energy: -24.988
Base-Backbone interact. energy: -0.015
local terms energy: -32.827561
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -9.045
flat angles C4'-P-C4' energy: -4.413
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -7.887
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -98.307471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.307471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.677323 (E_RNA)
where:
Base-Base interactions energy: -60.942
where: short stacking energy: -24.167
Base-Backbone interact. energy: -0.090
local terms energy: -37.646108
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.617
flat angles P-C4'-P energy: -5.045
tors. eta vs tors. theta energy: -8.032
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -88.639891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.639891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.726296 (E_RNA)
where:
Base-Base interactions energy: -59.105
where: short stacking energy: -23.356
Base-Backbone interact. energy: -0.045
local terms energy: -29.576696
where:
bonds (distance) C4'-P energy: -5.580
bonds (distance) P-C4' energy: -7.082
flat angles C4'-P-C4' energy: -6.574
flat angles P-C4'-P energy: -4.475
tors. eta vs tors. theta energy: -5.866
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: 10, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -90.936143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.936143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.987333 (E_RNA)
where:
Base-Base interactions energy: -62.035
where: short stacking energy: -29.077
Base-Backbone interact. energy: -0.008
local terms energy: -28.943692
where:
bonds (distance) C4'-P energy: -6.607
bonds (distance) P-C4' energy: -5.695
flat angles C4'-P-C4' energy: -6.249
flat angles P-C4'-P energy: -4.775
tors. eta vs tors. theta energy: -5.618
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: 1, replica: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -106.530744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.530744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.549172 (E_RNA)
where:
Base-Base interactions energy: -68.471
where: short stacking energy: -27.953
Base-Backbone interact. energy: -0.002
local terms energy: -38.076647
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -6.536
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -5.699
tors. eta vs tors. theta energy: -9.167
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: 2, replica: 9
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -105.561412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.561412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.631066 (E_RNA)
where:
Base-Base interactions energy: -69.475
where: short stacking energy: -31.065
Base-Backbone interact. energy: -1.292
local terms energy: -34.863885
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -6.268
flat angles P-C4'-P energy: -4.641
tors. eta vs tors. theta energy: -8.597
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -107.556419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.556419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.619564 (E_RNA)
where:
Base-Base interactions energy: -70.925
where: short stacking energy: -29.751
Base-Backbone interact. energy: -0.299
local terms energy: -36.395616
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -6.189
tors. eta vs tors. theta energy: -5.481
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: 8
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -102.745051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.745051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.871062 (E_RNA)
where:
Base-Base interactions energy: -66.704
where: short stacking energy: -27.919
Base-Backbone interact. energy: -0.679
local terms energy: -35.487184
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.172
flat angles P-C4'-P energy: -6.993
tors. eta vs tors. theta energy: -4.740
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: 5, replica: 4
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -103.375416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.375416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.430856 (E_RNA)
where:
Base-Base interactions energy: -65.243
where: short stacking energy: -27.452
Base-Backbone interact. energy: -0.039
local terms energy: -38.149277
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -7.297
flat angles C4'-P-C4' energy: -7.862
flat angles P-C4'-P energy: -4.165
tors. eta vs tors. theta energy: -9.788
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: 6, replica: 7
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -99.179112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.202205 (E_RNA)
where:
Base-Base interactions energy: -63.953
where: short stacking energy: -27.219
Base-Backbone interact. energy: -0.754
local terms energy: -34.495537
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -5.277
flat angles P-C4'-P energy: -6.454
tors. eta vs tors. theta energy: -8.792
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: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -93.403562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.403562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.525323 (E_RNA)
where:
Base-Base interactions energy: -60.954
where: short stacking energy: -23.577
Base-Backbone interact. energy: -1.531
local terms energy: -31.039668
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -6.149
flat angles C4'-P-C4' energy: -5.600
flat angles P-C4'-P energy: -4.973
tors. eta vs tors. theta energy: -6.108
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -100.118009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.118009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.135625 (E_RNA)
where:
Base-Base interactions energy: -64.065
where: short stacking energy: -26.567
Base-Backbone interact. energy: -0.403
local terms energy: -35.667389
where:
bonds (distance) C4'-P energy: -6.558
bonds (distance) P-C4' energy: -8.345
flat angles C4'-P-C4' energy: -7.974
flat angles P-C4'-P energy: -3.709
tors. eta vs tors. theta energy: -9.081
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: 9, replica: 5
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -90.965345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.293673 (E_RNA)
where:
Base-Base interactions energy: -55.829
where: short stacking energy: -25.502
Base-Backbone interact. energy: -0.090
local terms energy: -35.374764
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -5.133
flat angles P-C4'-P energy: -6.046
tors. eta vs tors. theta energy: -8.426
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: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -74.276411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.276411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.437018 (E_RNA)
where:
Base-Base interactions energy: -52.249
where: short stacking energy: -22.614
Base-Backbone interact. energy: -0.290
local terms energy: -21.898347
where:
bonds (distance) C4'-P energy: -1.114
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -5.633
flat angles P-C4'-P energy: -3.589
tors. eta vs tors. theta energy: -2.950
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: 54
Temperature: 0.900000
Total energy: -108.174303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.174303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.209787 (E_RNA)
where:
Base-Base interactions energy: -72.226
where: short stacking energy: -30.518
Base-Backbone interact. energy: -0.000
local terms energy: -35.983849
where:
bonds (distance) C4'-P energy: -6.222
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.701
flat angles P-C4'-P energy: -5.298
tors. eta vs tors. theta energy: -8.181
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -107.354600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.354600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.354600 (E_RNA)
where:
Base-Base interactions energy: -73.546
where: short stacking energy: -32.213
Base-Backbone interact. energy: -0.020
local terms energy: -33.788459
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -6.713
flat angles C4'-P-C4' energy: -7.845
flat angles P-C4'-P energy: -3.450
tors. eta vs tors. theta energy: -8.860
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -106.760739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.760739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.809269 (E_RNA)
where:
Base-Base interactions energy: -70.629
where: short stacking energy: -29.049
Base-Backbone interact. energy: -1.260
local terms energy: -34.919519
where:
bonds (distance) C4'-P energy: -5.738
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -6.488
flat angles P-C4'-P energy: -5.003
tors. eta vs tors. theta energy: -8.789
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -101.712442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.712442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.733199 (E_RNA)
where:
Base-Base interactions energy: -67.169
where: short stacking energy: -28.608
Base-Backbone interact. energy: -0.054
local terms energy: -34.510227
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.196
flat angles P-C4'-P energy: -4.670
tors. eta vs tors. theta energy: -7.712
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: 7
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -102.504554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.504554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.550144 (E_RNA)
where:
Base-Base interactions energy: -67.522
where: short stacking energy: -27.013
Base-Backbone interact. energy: -1.249
local terms energy: -33.778905
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.040
flat angles C4'-P-C4' energy: -6.530
flat angles P-C4'-P energy: -5.190
tors. eta vs tors. theta energy: -7.493
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: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -101.134065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.134065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.285574 (E_RNA)
where:
Base-Base interactions energy: -69.587
where: short stacking energy: -26.552
Base-Backbone interact. energy: -0.040
local terms energy: -31.658713
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -6.967
flat angles C4'-P-C4' energy: -7.284
flat angles P-C4'-P energy: -1.418
tors. eta vs tors. theta energy: -7.656
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: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -102.982236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.982236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.982236 (E_RNA)
where:
Base-Base interactions energy: -64.857
where: short stacking energy: -23.770
Base-Backbone interact. energy: -2.112
local terms energy: -36.012871
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -7.242
flat angles C4'-P-C4' energy: -7.325
flat angles P-C4'-P energy: -7.271
tors. eta vs tors. theta energy: -6.153
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -98.287511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.287511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.367018 (E_RNA)
where:
Base-Base interactions energy: -67.042
where: short stacking energy: -23.896
Base-Backbone interact. energy: -0.286
local terms energy: -31.039850
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -7.766
flat angles C4'-P-C4' energy: -4.998
flat angles P-C4'-P energy: -3.613
tors. eta vs tors. theta energy: -7.485
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: 9, replica: 6
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -91.234512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.234512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.305037 (E_RNA)
where:
Base-Base interactions energy: -55.712
where: short stacking energy: -24.653
Base-Backbone interact. energy: -0.001
local terms energy: -35.591211
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.817
flat angles P-C4'-P energy: -5.259
tors. eta vs tors. theta energy: -7.811
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: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -85.964439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.977184 (E_RNA)
where:
Base-Base interactions energy: -61.772
where: short stacking energy: -22.161
Base-Backbone interact. energy: -0.003
local terms energy: -24.201925
where:
bonds (distance) C4'-P energy: -4.662
bonds (distance) P-C4' energy: -6.967
flat angles C4'-P-C4' energy: -6.584
flat angles P-C4'-P energy: -3.496
tors. eta vs tors. theta energy: -2.493
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: 1, replica: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -107.992089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.992089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.992089 (E_RNA)
where:
Base-Base interactions energy: -72.554
where: short stacking energy: -31.180
Base-Backbone interact. energy: -1.380
local terms energy: -34.057558
where:
bonds (distance) C4'-P energy: -4.943
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.381
flat angles P-C4'-P energy: -4.859
tors. eta vs tors. theta energy: -9.183
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -103.404414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.435537 (E_RNA)
where:
Base-Base interactions energy: -70.902
where: short stacking energy: -29.506
Base-Backbone interact. energy: -0.002
local terms energy: -32.531474
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -5.433
flat angles P-C4'-P energy: -2.836
tors. eta vs tors. theta energy: -6.214
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -103.179032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.179032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.233381 (E_RNA)
where:
Base-Base interactions energy: -65.963
where: short stacking energy: -27.219
Base-Backbone interact. energy: -0.008
local terms energy: -37.262167
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -8.863
flat angles P-C4'-P energy: -3.185
tors. eta vs tors. theta energy: -6.938
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: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -104.497194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.497194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.546584 (E_RNA)
where:
Base-Base interactions energy: -69.395
where: short stacking energy: -27.833
Base-Backbone interact. energy: -0.130
local terms energy: -35.022140
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -6.305
flat angles C4'-P-C4' energy: -6.662
flat angles P-C4'-P energy: -6.142
tors. eta vs tors. theta energy: -8.618
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -105.168697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.168697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.381966 (E_RNA)
where:
Base-Base interactions energy: -66.962
where: short stacking energy: -28.713
Base-Backbone interact. energy: -0.850
local terms energy: -37.569736
where:
bonds (distance) C4'-P energy: -5.966
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -9.081
flat angles P-C4'-P energy: -7.561
tors. eta vs tors. theta energy: -6.099
Dist. restrs. and SS energy: 0.213 (S_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: 55
Temperature: 1.150000
Total energy: -100.029541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.038866 (E_RNA)
where:
Base-Base interactions energy: -67.786
where: short stacking energy: -28.511
Base-Backbone interact. energy: -0.762
local terms energy: -31.490755
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -9.134
flat angles C4'-P-C4' energy: -5.699
flat angles P-C4'-P energy: -3.266
tors. eta vs tors. theta energy: -7.323
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: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -94.346707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.361446 (E_RNA)
where:
Base-Base interactions energy: -63.838
where: short stacking energy: -25.344
Base-Backbone interact. energy: -0.239
local terms energy: -30.284355
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -7.038
flat angles C4'-P-C4' energy: -7.831
flat angles P-C4'-P energy: -2.331
tors. eta vs tors. theta energy: -4.341
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -94.724068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.749442 (E_RNA)
where:
Base-Base interactions energy: -60.811
where: short stacking energy: -24.177
Base-Backbone interact. energy: 0.887
local terms energy: -34.825602
where:
bonds (distance) C4'-P energy: -6.495
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.581
flat angles P-C4'-P energy: -5.496
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -91.724935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.724935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.744834 (E_RNA)
where:
Base-Base interactions energy: -63.654
where: short stacking energy: -23.582
Base-Backbone interact. energy: -0.374
local terms energy: -27.716426
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -6.457
flat angles C4'-P-C4' energy: -6.111
flat angles P-C4'-P energy: -1.708
tors. eta vs tors. theta energy: -7.070
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: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -84.161052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.161052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.167096 (E_RNA)
where:
Base-Base interactions energy: -54.228
where: short stacking energy: -25.192
Base-Backbone interact. energy: -0.297
local terms energy: -30.641950
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -4.078
flat angles C4'-P-C4' energy: -7.746
flat angles P-C4'-P energy: -7.108
tors. eta vs tors. theta energy: -4.141
Dist. restrs. and SS energy: 1.006 (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: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -112.123337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.123337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.123337 (E_RNA)
where:
Base-Base interactions energy: -73.552
where: short stacking energy: -31.080
Base-Backbone interact. energy: -0.032
local terms energy: -38.539927
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -8.778
flat angles C4'-P-C4' energy: -8.952
flat angles P-C4'-P energy: -4.497
tors. eta vs tors. theta energy: -9.380
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -105.792979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.792979 (E_RNA)
where:
Base-Base interactions energy: -69.506
where: short stacking energy: -29.633
Base-Backbone interact. energy: -0.005
local terms energy: -36.282810
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.401
flat angles P-C4'-P energy: -4.147
tors. eta vs tors. theta energy: -7.348
Dist. restrs. and SS energy: 0.000 (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: 56
Temperature: 1.000000
Total energy: -107.081279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.081279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.091635 (E_RNA)
where:
Base-Base interactions energy: -69.986
where: short stacking energy: -27.721
Base-Backbone interact. energy: -1.938
local terms energy: -35.168355
where:
bonds (distance) C4'-P energy: -8.056
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -5.637
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -7.835
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -105.352680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.352680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.557988 (E_RNA)
where:
Base-Base interactions energy: -67.779
where: short stacking energy: -28.710
Base-Backbone interact. energy: -0.461
local terms energy: -37.318452
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -7.692
flat angles C4'-P-C4' energy: -7.890
flat angles P-C4'-P energy: -5.571
tors. eta vs tors. theta energy: -8.117
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -103.334977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.358963 (E_RNA)
where:
Base-Base interactions energy: -70.002
where: short stacking energy: -30.256
Base-Backbone interact. energy: 1.288
local terms energy: -34.645062
where:
bonds (distance) C4'-P energy: -6.528
bonds (distance) P-C4' energy: -7.016
flat angles C4'-P-C4' energy: -8.562
flat angles P-C4'-P energy: -5.624
tors. eta vs tors. theta energy: -6.916
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: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -99.109451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.109451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.109451 (E_RNA)
where:
Base-Base interactions energy: -65.487
where: short stacking energy: -30.066
Base-Backbone interact. energy: -0.002
local terms energy: -33.620691
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -5.559
flat angles P-C4'-P energy: -5.149
tors. eta vs tors. theta energy: -5.670
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -99.059103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.059103 (E_RNA)
where:
Base-Base interactions energy: -62.688
where: short stacking energy: -26.684
Base-Backbone interact. energy: -0.914
local terms energy: -35.456986
where:
bonds (distance) C4'-P energy: -6.044
bonds (distance) P-C4' energy: -7.343
flat angles C4'-P-C4' energy: -8.668
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -8.247
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -100.672856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.672856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.672856 (E_RNA)
where:
Base-Base interactions energy: -66.263
where: short stacking energy: -27.977
Base-Backbone interact. energy: -0.001
local terms energy: -34.409031
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -5.022
flat angles P-C4'-P energy: -4.610
tors. eta vs tors. theta energy: -8.546
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -93.818190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.818190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.938707 (E_RNA)
where:
Base-Base interactions energy: -65.502
where: short stacking energy: -23.528
Base-Backbone interact. energy: -0.807
local terms energy: -27.629383
where:
bonds (distance) C4'-P energy: -6.309
bonds (distance) P-C4' energy: -4.318
flat angles C4'-P-C4' energy: -6.437
flat angles P-C4'-P energy: -3.719
tors. eta vs tors. theta energy: -6.846
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: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -88.286409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.286409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.306091 (E_RNA)
where:
Base-Base interactions energy: -56.333
where: short stacking energy: -17.797
Base-Backbone interact. energy: -0.688
local terms energy: -31.285702
where:
bonds (distance) C4'-P energy: -6.209
bonds (distance) P-C4' energy: -8.044
flat angles C4'-P-C4' energy: -6.642
flat angles P-C4'-P energy: -5.472
tors. eta vs tors. theta energy: -4.919
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -108.496610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.496610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.500665 (E_RNA)
where:
Base-Base interactions energy: -70.338
where: short stacking energy: -25.108
Base-Backbone interact. energy: -1.119
local terms energy: -37.043659
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -8.176
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -7.577
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -106.352399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.352399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.363033 (E_RNA)
where:
Base-Base interactions energy: -70.518
where: short stacking energy: -30.779
Base-Backbone interact. energy: -0.892
local terms energy: -34.952554
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -4.651
flat angles P-C4'-P energy: -5.461
tors. eta vs tors. theta energy: -7.827
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: 1
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -106.193563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.218643 (E_RNA)
where:
Base-Base interactions energy: -73.987
where: short stacking energy: -28.130
Base-Backbone interact. energy: -0.000
local terms energy: -32.231183
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.768
flat angles P-C4'-P energy: -1.213
tors. eta vs tors. theta energy: -9.353
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -103.739675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.739675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.739675 (E_RNA)
where:
Base-Base interactions energy: -64.082
where: short stacking energy: -20.588
Base-Backbone interact. energy: -1.860
local terms energy: -37.797224
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.451
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -4.556
tors. eta vs tors. theta energy: -8.798
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -100.010250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.010250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.027663 (E_RNA)
where:
Base-Base interactions energy: -60.943
where: short stacking energy: -25.595
Base-Backbone interact. energy: -0.321
local terms energy: -38.763550
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -7.676
flat angles P-C4'-P energy: -7.406
tors. eta vs tors. theta energy: -7.501
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: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -97.784513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.784513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.892979 (E_RNA)
where:
Base-Base interactions energy: -63.344
where: short stacking energy: -26.599
Base-Backbone interact. energy: -0.489
local terms energy: -34.059410
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.271
flat angles C4'-P-C4' energy: -8.703
flat angles P-C4'-P energy: -2.967
tors. eta vs tors. theta energy: -6.469
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -101.614441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.633969 (E_RNA)
where:
Base-Base interactions energy: -65.871
where: short stacking energy: -26.967
Base-Backbone interact. energy: -0.869
local terms energy: -34.893687
where:
bonds (distance) C4'-P energy: -6.851
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -4.497
tors. eta vs tors. theta energy: -6.997
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: 5
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -99.420341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.420341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.439372 (E_RNA)
where:
Base-Base interactions energy: -67.530
where: short stacking energy: -29.275
Base-Backbone interact. energy: -0.516
local terms energy: -31.393537
where:
bonds (distance) C4'-P energy: -6.919
bonds (distance) P-C4' energy: -6.234
flat angles C4'-P-C4' energy: -6.795
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -5.167
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: 4
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -89.521552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.521552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.597138 (E_RNA)
where:
Base-Base interactions energy: -58.655
where: short stacking energy: -24.535
Base-Backbone interact. energy: -0.008
local terms energy: -30.933929
where:
bonds (distance) C4'-P energy: -6.586
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -5.709
flat angles P-C4'-P energy: -4.271
tors. eta vs tors. theta energy: -6.252
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: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -91.653381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.653919 (E_RNA)
where:
Base-Base interactions energy: -61.743
where: short stacking energy: -21.671
Base-Backbone interact. energy: 0.355
local terms energy: -30.266042
where:
bonds (distance) C4'-P energy: -5.216
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.156
flat angles P-C4'-P energy: -1.880
tors. eta vs tors. theta energy: -6.213
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: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -103.679543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.679543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.812599 (E_RNA)
where:
Base-Base interactions energy: -68.033
where: short stacking energy: -25.565
Base-Backbone interact. energy: -0.019
local terms energy: -35.760587
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.889
flat angles P-C4'-P energy: -2.385
tors. eta vs tors. theta energy: -7.818
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -104.091445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.091445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.323228 (E_RNA)
where:
Base-Base interactions energy: -66.825
where: short stacking energy: -29.615
Base-Backbone interact. energy: -1.386
local terms energy: -36.111751
where:
bonds (distance) C4'-P energy: -8.458
bonds (distance) P-C4' energy: -6.512
flat angles C4'-P-C4' energy: -7.001
flat angles P-C4'-P energy: -5.790
tors. eta vs tors. theta energy: -8.351
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -111.973064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.973064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.980380 (E_RNA)
where:
Base-Base interactions energy: -73.683
where: short stacking energy: -31.116
Base-Backbone interact. energy: -0.093
local terms energy: -38.204557
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -9.150
flat angles P-C4'-P energy: -3.585
tors. eta vs tors. theta energy: -9.066
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -100.964338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.964338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.971360 (E_RNA)
where:
Base-Base interactions energy: -68.204
where: short stacking energy: -29.148
Base-Backbone interact. energy: -0.444
local terms energy: -32.324057
where:
bonds (distance) C4'-P energy: -7.394
bonds (distance) P-C4' energy: -7.061
flat angles C4'-P-C4' energy: -6.559
flat angles P-C4'-P energy: -1.578
tors. eta vs tors. theta energy: -9.733
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: 9
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -105.289805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.289805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.289805 (E_RNA)
where:
Base-Base interactions energy: -68.347
where: short stacking energy: -28.455
Base-Backbone interact. energy: -0.003
local terms energy: -36.939290
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -8.284
flat angles P-C4'-P energy: -3.781
tors. eta vs tors. theta energy: -9.801
Dist. restrs. and SS energy: -0.000 (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: 58
Temperature: 1.150000
Total energy: -98.443954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.443954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.712009 (E_RNA)
where:
Base-Base interactions energy: -65.464
where: short stacking energy: -26.364
Base-Backbone interact. energy: -0.007
local terms energy: -33.240707
where:
bonds (distance) C4'-P energy: -4.710
bonds (distance) P-C4' energy: -7.791
flat angles C4'-P-C4' energy: -7.818
flat angles P-C4'-P energy: -5.774
tors. eta vs tors. theta energy: -7.148
Dist. restrs. and SS energy: 0.268 (S_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: 58
Temperature: 1.200000
Total energy: -93.588844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.588844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.664725 (E_RNA)
where:
Base-Base interactions energy: -58.571
where: short stacking energy: -23.459
Base-Backbone interact. energy: -0.119
local terms energy: -34.975198
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -6.368
flat angles C4'-P-C4' energy: -7.203
flat angles P-C4'-P energy: -5.689
tors. eta vs tors. theta energy: -8.058
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -98.909680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.909680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.027936 (E_RNA)
where:
Base-Base interactions energy: -64.454
where: short stacking energy: -25.911
Base-Backbone interact. energy: -0.616
local terms energy: -33.957567
where:
bonds (distance) C4'-P energy: -8.706
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -4.057
flat angles P-C4'-P energy: -5.703
tors. eta vs tors. theta energy: -6.948
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: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -88.133795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.133795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.311898 (E_RNA)
where:
Base-Base interactions energy: -59.536
where: short stacking energy: -20.407
Base-Backbone interact. energy: -0.005
local terms energy: -28.771393
where:
bonds (distance) C4'-P energy: -6.540
bonds (distance) P-C4' energy: -6.837
flat angles C4'-P-C4' energy: -5.091
flat angles P-C4'-P energy: -5.376
tors. eta vs tors. theta energy: -4.927
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: 58
Temperature: 1.350000
Total energy: -91.875485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.033807 (E_RNA)
where:
Base-Base interactions energy: -59.321
where: short stacking energy: -21.395
Base-Backbone interact. energy: -1.826
local terms energy: -30.886213
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -8.354
flat angles C4'-P-C4' energy: -3.147
flat angles P-C4'-P energy: -5.661
tors. eta vs tors. theta energy: -6.545
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -108.105476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.105476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.229848 (E_RNA)
where:
Base-Base interactions energy: -70.821
where: short stacking energy: -29.400
Base-Backbone interact. energy: -1.443
local terms energy: -35.965540
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -7.187
flat angles P-C4'-P energy: -5.590
tors. eta vs tors. theta energy: -8.094
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -112.606210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.606210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.687403 (E_RNA)
where:
Base-Base interactions energy: -70.811
where: short stacking energy: -29.613
Base-Backbone interact. energy: -1.275
local terms energy: -40.601130
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -9.095
flat angles P-C4'-P energy: -6.973
tors. eta vs tors. theta energy: -7.113
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -101.214335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.214335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.274250 (E_RNA)
where:
Base-Base interactions energy: -64.529
where: short stacking energy: -28.456
Base-Backbone interact. energy: -0.209
local terms energy: -36.536209
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -8.519
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -6.998
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: 4, replica: 9
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -103.018437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.018437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.026466 (E_RNA)
where:
Base-Base interactions energy: -68.105
where: short stacking energy: -30.491
Base-Backbone interact. energy: -1.422
local terms energy: -33.499587
where:
bonds (distance) C4'-P energy: -7.116
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -2.548
flat angles P-C4'-P energy: -6.705
tors. eta vs tors. theta energy: -7.782
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -103.164995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.164995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.164995 (E_RNA)
where:
Base-Base interactions energy: -68.991
where: short stacking energy: -28.772
Base-Backbone interact. energy: -1.918
local terms energy: -32.256458
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -5.959
flat angles C4'-P-C4' energy: -4.811
flat angles P-C4'-P energy: -4.092
tors. eta vs tors. theta energy: -9.061
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -98.233538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.308819 (E_RNA)
where:
Base-Base interactions energy: -65.943
where: short stacking energy: -27.776
Base-Backbone interact. energy: -0.727
local terms energy: -31.638633
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -4.469
flat angles P-C4'-P energy: -5.994
tors. eta vs tors. theta energy: -5.884
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: 10
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -94.479283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.479283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.479289 (E_RNA)
where:
Base-Base interactions energy: -59.845
where: short stacking energy: -22.228
Base-Backbone interact. energy: 1.062
local terms energy: -35.696453
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.608
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -4.735
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -98.405030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.405030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.405030 (E_RNA)
where:
Base-Base interactions energy: -68.200
where: short stacking energy: -27.153
Base-Backbone interact. energy: -1.092
local terms energy: -29.112668
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -3.850
flat angles P-C4'-P energy: -2.554
tors. eta vs tors. theta energy: -6.878
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -95.740048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.740048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.764582 (E_RNA)
where:
Base-Base interactions energy: -64.593
where: short stacking energy: -24.675
Base-Backbone interact. energy: -0.041
local terms energy: -31.131191
where:
bonds (distance) C4'-P energy: -7.203
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.196
flat angles P-C4'-P energy: -1.697
tors. eta vs tors. theta energy: -6.656
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: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -88.968594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.968594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.009774 (E_RNA)
where:
Base-Base interactions energy: -59.019
where: short stacking energy: -20.661
Base-Backbone interact. energy: -0.828
local terms energy: -29.162831
where:
bonds (distance) C4'-P energy: -6.325
bonds (distance) P-C4' energy: -5.904
flat angles C4'-P-C4' energy: -8.194
flat angles P-C4'-P energy: -4.760
tors. eta vs tors. theta energy: -3.979
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: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -109.500788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.500788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.500788 (E_RNA)
where:
Base-Base interactions energy: -71.702
where: short stacking energy: -30.142
Base-Backbone interact. energy: -1.669
local terms energy: -36.129353
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -7.105
flat angles C4'-P-C4' energy: -5.856
flat angles P-C4'-P energy: -6.201
tors. eta vs tors. theta energy: -8.518
Dist. restrs. and SS energy: 0.000 (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: 60
Temperature: 0.950000
Total energy: -110.909813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.909813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.909846 (E_RNA)
where:
Base-Base interactions energy: -74.708
where: short stacking energy: -30.421
Base-Backbone interact. energy: -0.718
local terms energy: -35.483858
where:
bonds (distance) C4'-P energy: -7.298
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -7.839
flat angles P-C4'-P energy: -5.251
tors. eta vs tors. theta energy: -6.212
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -106.154750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.154750 (E_RNA)
where:
Base-Base interactions energy: -69.652
where: short stacking energy: -26.957
Base-Backbone interact. energy: -0.347
local terms energy: -36.155624
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -8.376
flat angles P-C4'-P energy: -1.488
tors. eta vs tors. theta energy: -9.285
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -98.232676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.232676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.232676 (E_RNA)
where:
Base-Base interactions energy: -69.984
where: short stacking energy: -28.185
Base-Backbone interact. energy: -0.169
local terms energy: -28.079376
where:
bonds (distance) C4'-P energy: -5.954
bonds (distance) P-C4' energy: -6.512
flat angles C4'-P-C4' energy: -7.645
flat angles P-C4'-P energy: -1.902
tors. eta vs tors. theta energy: -6.067
Dist. restrs. and SS energy: -0.000 (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: 60
Temperature: 1.100000
Total energy: -103.664364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.664364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.779669 (E_RNA)
where:
Base-Base interactions energy: -69.160
where: short stacking energy: -28.798
Base-Backbone interact. energy: -0.066
local terms energy: -34.553917
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -6.665
flat angles P-C4'-P energy: -5.421
tors. eta vs tors. theta energy: -8.066
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: 6, replica: 1
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -98.100589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.100589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.100589 (E_RNA)
where:
Base-Base interactions energy: -64.806
where: short stacking energy: -26.249
Base-Backbone interact. energy: -0.254
local terms energy: -33.041210
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -4.533
flat angles P-C4'-P energy: -4.847
tors. eta vs tors. theta energy: -6.185
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -102.473670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.473670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.507064 (E_RNA)
where:
Base-Base interactions energy: -68.238
where: short stacking energy: -30.628
Base-Backbone interact. energy: -0.000
local terms energy: -34.269101
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -6.248
flat angles P-C4'-P energy: -3.883
tors. eta vs tors. theta energy: -9.525
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: 10
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -94.800021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.800021 (E_RNA)
where:
Base-Base interactions energy: -63.652
where: short stacking energy: -24.176
Base-Backbone interact. energy: -0.478
local terms energy: -30.669802
where:
bonds (distance) C4'-P energy: -6.173
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -6.714
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -3.801
Dist. restrs. and SS energy: -0.000 (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: 60
Temperature: 1.300000
Total energy: -87.240428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.240428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.277753 (E_RNA)
where:
Base-Base interactions energy: -54.737
where: short stacking energy: -23.232
Base-Backbone interact. energy: -0.730
local terms energy: -31.811640
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.901
flat angles P-C4'-P energy: -3.274
tors. eta vs tors. theta energy: -3.965
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -85.694275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.694275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.877462 (E_RNA)
where:
Base-Base interactions energy: -59.919
where: short stacking energy: -18.282
Base-Backbone interact. energy: -0.211
local terms energy: -25.747781
where:
bonds (distance) C4'-P energy: -7.836
bonds (distance) P-C4' energy: -7.506
flat angles C4'-P-C4' energy: -8.226
flat angles P-C4'-P energy: 0.091
tors. eta vs tors. theta energy: -2.272
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: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -108.659965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.659965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.685011 (E_RNA)
where:
Base-Base interactions energy: -69.266
where: short stacking energy: -28.917
Base-Backbone interact. energy: -0.614
local terms energy: -38.805570
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -9.184
flat angles P-C4'-P energy: -4.067
tors. eta vs tors. theta energy: -7.349
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -105.703270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.703270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.703270 (E_RNA)
where:
Base-Base interactions energy: -71.634
where: short stacking energy: -29.294
Base-Backbone interact. energy: -0.579
local terms energy: -33.490937
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -7.041
flat angles C4'-P-C4' energy: -5.982
flat angles P-C4'-P energy: -5.645
tors. eta vs tors. theta energy: -7.147
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -106.158111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.158111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.158111 (E_RNA)
where:
Base-Base interactions energy: -70.430
where: short stacking energy: -32.102
Base-Backbone interact. energy: -0.000
local terms energy: -35.727135
where:
bonds (distance) C4'-P energy: -5.704
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -5.903
flat angles P-C4'-P energy: -6.159
tors. eta vs tors. theta energy: -8.137
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -106.867648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.867648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.009094 (E_RNA)
where:
Base-Base interactions energy: -68.789
where: short stacking energy: -28.639
Base-Backbone interact. energy: -0.942
local terms energy: -37.278184
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -8.100
flat angles P-C4'-P energy: -5.445
tors. eta vs tors. theta energy: -7.085
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -100.902002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.902002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.902002 (E_RNA)
where:
Base-Base interactions energy: -69.605
where: short stacking energy: -26.448
Base-Backbone interact. energy: -1.231
local terms energy: -30.066304
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -7.138
flat angles P-C4'-P energy: -1.208
tors. eta vs tors. theta energy: -4.888
Dist. restrs. and SS energy: -0.000 (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: -98.837372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.837372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.858495 (E_RNA)
where:
Base-Base interactions energy: -67.260
where: short stacking energy: -28.233
Base-Backbone interact. energy: -0.354
local terms energy: -31.244870
where:
bonds (distance) C4'-P energy: -7.729
bonds (distance) P-C4' energy: -4.788
flat angles C4'-P-C4' energy: -7.920
flat angles P-C4'-P energy: -5.835
tors. eta vs tors. theta energy: -4.972
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: 1
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -97.798535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.798535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.898772 (E_RNA)
where:
Base-Base interactions energy: -62.945
where: short stacking energy: -25.376
Base-Backbone interact. energy: -0.093
local terms energy: -34.860816
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -6.104
flat angles P-C4'-P energy: -6.250
tors. eta vs tors. theta energy: -6.981
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: 4
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -98.985815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.985815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.985815 (E_RNA)
where:
Base-Base interactions energy: -65.958
where: short stacking energy: -25.722
Base-Backbone interact. energy: -0.272
local terms energy: -32.756064
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -6.821
flat angles C4'-P-C4' energy: -7.800
flat angles P-C4'-P energy: -2.627
tors. eta vs tors. theta energy: -7.700
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -84.923625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.927089 (E_RNA)
where:
Base-Base interactions energy: -56.469
where: short stacking energy: -21.555
Base-Backbone interact. energy: -0.086
local terms energy: -28.372203
where:
bonds (distance) C4'-P energy: -4.951
bonds (distance) P-C4' energy: -7.128
flat angles C4'-P-C4' energy: -7.633
flat angles P-C4'-P energy: -4.937
tors. eta vs tors. theta energy: -3.723
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: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -90.661843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.661843 (E_RNA)
where:
Base-Base interactions energy: -56.804
where: short stacking energy: -21.556
Base-Backbone interact. energy: -0.138
local terms energy: -33.720331
where:
bonds (distance) C4'-P energy: -6.540
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -5.623
flat angles P-C4'-P energy: -5.728
tors. eta vs tors. theta energy: -7.446
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -109.096061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.096061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.191268 (E_RNA)
where:
Base-Base interactions energy: -72.860
where: short stacking energy: -28.972
Base-Backbone interact. energy: -1.820
local terms energy: -34.511709
where:
bonds (distance) C4'-P energy: -7.907
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -5.165
flat angles P-C4'-P energy: -6.602
tors. eta vs tors. theta energy: -6.201
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: 2, replica: 2
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -107.275615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.415892 (E_RNA)
where:
Base-Base interactions energy: -69.119
where: short stacking energy: -29.523
Base-Backbone interact. energy: -0.951
local terms energy: -37.345763
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -9.546
flat angles C4'-P-C4' energy: -8.354
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -4.484
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: 3, replica: 7
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -104.554745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.574825 (E_RNA)
where:
Base-Base interactions energy: -71.317
where: short stacking energy: -29.380
Base-Backbone interact. energy: -0.001
local terms energy: -33.257158
where:
bonds (distance) C4'-P energy: -7.757
bonds (distance) P-C4' energy: -6.977
flat angles C4'-P-C4' energy: -3.880
flat angles P-C4'-P energy: -5.374
tors. eta vs tors. theta energy: -9.269
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: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -102.407099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.407099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.515262 (E_RNA)
where:
Base-Base interactions energy: -64.744
where: short stacking energy: -27.974
Base-Backbone interact. energy: -0.099
local terms energy: -37.672014
where:
bonds (distance) C4'-P energy: -5.883
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.519
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -9.786
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: 5, replica: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -99.943618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.943618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.051350 (E_RNA)
where:
Base-Base interactions energy: -61.990
where: short stacking energy: -23.594
Base-Backbone interact. energy: -0.001
local terms energy: -38.060467
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.316
flat angles P-C4'-P energy: -5.555
tors. eta vs tors. theta energy: -8.655
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: 6, replica: 9
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -101.317348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.317348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.367678 (E_RNA)
where:
Base-Base interactions energy: -66.566
where: short stacking energy: -26.300
Base-Backbone interact. energy: -0.641
local terms energy: -34.160385
where:
bonds (distance) C4'-P energy: -7.021
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -7.642
flat angles P-C4'-P energy: -3.018
tors. eta vs tors. theta energy: -9.149
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -98.668669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.668669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.703785 (E_RNA)
where:
Base-Base interactions energy: -65.792
where: short stacking energy: -29.339
Base-Backbone interact. energy: -0.781
local terms energy: -32.130679
where:
bonds (distance) C4'-P energy: -2.930
bonds (distance) P-C4' energy: -6.721
flat angles C4'-P-C4' energy: -8.026
flat angles P-C4'-P energy: -6.611
tors. eta vs tors. theta energy: -7.843
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -95.706157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.747437 (E_RNA)
where:
Base-Base interactions energy: -64.008
where: short stacking energy: -24.268
Base-Backbone interact. energy: -0.694
local terms energy: -31.045994
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.855
flat angles P-C4'-P energy: -5.075
tors. eta vs tors. theta energy: -4.283
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: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -99.262544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.262544 (E_RNA)
where:
Base-Base interactions energy: -66.729
where: short stacking energy: -27.471
Base-Backbone interact. energy: -0.369
local terms energy: -32.164974
where:
bonds (distance) C4'-P energy: -5.606
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -6.737
flat angles P-C4'-P energy: -6.342
tors. eta vs tors. theta energy: -6.386
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -87.461556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.461556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.616295 (E_RNA)
where:
Base-Base interactions energy: -57.761
where: short stacking energy: -20.324
Base-Backbone interact. energy: -0.611
local terms energy: -29.243735
where:
bonds (distance) C4'-P energy: -6.459
bonds (distance) P-C4' energy: -5.050
flat angles C4'-P-C4' energy: -6.572
flat angles P-C4'-P energy: -5.117
tors. eta vs tors. theta energy: -6.046
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: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -107.487748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.487748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.487748 (E_RNA)
where:
Base-Base interactions energy: -69.640
where: short stacking energy: -32.956
Base-Backbone interact. energy: -0.011
local terms energy: -37.836702
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.448
flat angles C4'-P-C4' energy: -8.235
flat angles P-C4'-P energy: -7.546
tors. eta vs tors. theta energy: -7.842
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -108.742474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.742474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.742474 (E_RNA)
where:
Base-Base interactions energy: -69.789
where: short stacking energy: -30.158
Base-Backbone interact. energy: -1.241
local terms energy: -37.713376
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -5.627
flat angles P-C4'-P energy: -6.155
tors. eta vs tors. theta energy: -9.568
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: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -103.687011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.687011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.735345 (E_RNA)
where:
Base-Base interactions energy: -70.302
where: short stacking energy: -29.926
Base-Backbone interact. energy: -0.369
local terms energy: -33.064610
where:
bonds (distance) C4'-P energy: -4.740
bonds (distance) P-C4' energy: -6.727
flat angles C4'-P-C4' energy: -9.051
flat angles P-C4'-P energy: -4.282
tors. eta vs tors. theta energy: -8.265
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: 4, replica: 5
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -106.077688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.077688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.217904 (E_RNA)
where:
Base-Base interactions energy: -68.858
where: short stacking energy: -28.647
Base-Backbone interact. energy: -0.687
local terms energy: -36.672588
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -6.731
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: -7.208
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: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -99.472693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.472693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.472693 (E_RNA)
where:
Base-Base interactions energy: -65.792
where: short stacking energy: -25.729
Base-Backbone interact. energy: -0.007
local terms energy: -33.674268
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -9.292
flat angles P-C4'-P energy: -1.582
tors. eta vs tors. theta energy: -7.410
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: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -99.210999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.210999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.266477 (E_RNA)
where:
Base-Base interactions energy: -68.200
where: short stacking energy: -26.490
Base-Backbone interact. energy: -0.784
local terms energy: -30.282219
where:
bonds (distance) C4'-P energy: -4.888
bonds (distance) P-C4' energy: -7.043
flat angles C4'-P-C4' energy: -6.424
flat angles P-C4'-P energy: -3.263
tors. eta vs tors. theta energy: -8.664
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: 9
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -95.064033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.064033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.332395 (E_RNA)
where:
Base-Base interactions energy: -59.644
where: short stacking energy: -23.250
Base-Backbone interact. energy: -0.175
local terms energy: -35.513790
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.171
flat angles C4'-P-C4' energy: -6.743
flat angles P-C4'-P energy: -6.482
tors. eta vs tors. theta energy: -6.917
Dist. restrs. and SS energy: 0.268 (S_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: 63
Temperature: 1.250000
Total energy: -95.252204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.300977 (E_RNA)
where:
Base-Base interactions energy: -64.627
where: short stacking energy: -24.156
Base-Backbone interact. energy: -0.200
local terms energy: -30.473935
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -6.911
flat angles C4'-P-C4' energy: -4.758
flat angles P-C4'-P energy: -5.756
tors. eta vs tors. theta energy: -6.260
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: 9, replica: 1
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -91.621000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.621000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.621000 (E_RNA)
where:
Base-Base interactions energy: -65.258
where: short stacking energy: -23.837
Base-Backbone interact. energy: -0.101
local terms energy: -26.261543
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -5.131
flat angles P-C4'-P energy: -2.883
tors. eta vs tors. theta energy: -3.601
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -90.378197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.378197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.386071 (E_RNA)
where:
Base-Base interactions energy: -58.942
where: short stacking energy: -28.287
Base-Backbone interact. energy: -0.062
local terms energy: -31.382385
where:
bonds (distance) C4'-P energy: -6.044
bonds (distance) P-C4' energy: -6.122
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -4.632
tors. eta vs tors. theta energy: -6.919
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -107.702858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.702858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.704308 (E_RNA)
where:
Base-Base interactions energy: -72.217
where: short stacking energy: -30.139
Base-Backbone interact. energy: -0.320
local terms energy: -35.166983
where:
bonds (distance) C4'-P energy: -8.280
bonds (distance) P-C4' energy: -8.076
flat angles C4'-P-C4' energy: -8.103
flat angles P-C4'-P energy: -3.448
tors. eta vs tors. theta energy: -7.260
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: 64
Temperature: 0.950000
Total energy: -104.247734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.247734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.274013 (E_RNA)
where:
Base-Base interactions energy: -70.281
where: short stacking energy: -32.583
Base-Backbone interact. energy: -0.031
local terms energy: -33.962046
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -6.410
flat angles C4'-P-C4' energy: -8.376
flat angles P-C4'-P energy: -3.972
tors. eta vs tors. theta energy: -7.786
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -105.896555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.896555 (E_RNA)
where:
Base-Base interactions energy: -74.643
where: short stacking energy: -32.023
Base-Backbone interact. energy: 3.369
local terms energy: -34.622297
where:
bonds (distance) C4'-P energy: -6.110
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -5.154
flat angles P-C4'-P energy: -5.880
tors. eta vs tors. theta energy: -9.335
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -104.294172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.294172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.294172 (E_RNA)
where:
Base-Base interactions energy: -68.933
where: short stacking energy: -27.984
Base-Backbone interact. energy: -0.121
local terms energy: -35.240348
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.487
flat angles P-C4'-P energy: -5.725
tors. eta vs tors. theta energy: -6.052
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -102.571419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.571419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.628011 (E_RNA)
where:
Base-Base interactions energy: -65.958
where: short stacking energy: -25.610
Base-Backbone interact. energy: -1.167
local terms energy: -35.503463
where:
bonds (distance) C4'-P energy: -7.017
bonds (distance) P-C4' energy: -6.024
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -7.337
tors. eta vs tors. theta energy: -7.194
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: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -97.747646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.747646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.831561 (E_RNA)
where:
Base-Base interactions energy: -63.998
where: short stacking energy: -23.646
Base-Backbone interact. energy: -1.084
local terms energy: -32.748936
where:
bonds (distance) C4'-P energy: -5.082
bonds (distance) P-C4' energy: -6.889
flat angles C4'-P-C4' energy: -7.161
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -6.333
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: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -95.882010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.882010 (E_RNA)
where:
Base-Base interactions energy: -61.325
where: short stacking energy: -25.102
Base-Backbone interact. energy: -2.910
local terms energy: -31.646675
where:
bonds (distance) C4'-P energy: -3.423
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -5.807
flat angles P-C4'-P energy: -5.058
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: -0.000 (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: 64
Temperature: 1.250000
Total energy: -88.341510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.444385 (E_RNA)
where:
Base-Base interactions energy: -60.006
where: short stacking energy: -28.453
Base-Backbone interact. energy: -0.002
local terms energy: -28.435969
where:
bonds (distance) C4'-P energy: -5.207
bonds (distance) P-C4' energy: -7.330
flat angles C4'-P-C4' energy: -6.759
flat angles P-C4'-P energy: -2.559
tors. eta vs tors. theta energy: -6.581
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: 10
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -89.257983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.257983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.444730 (E_RNA)
where:
Base-Base interactions energy: -54.515
where: short stacking energy: -20.365
Base-Backbone interact. energy: 0.553
local terms energy: -35.482619
where:
bonds (distance) C4'-P energy: -8.159
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -8.035
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -4.705
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: 10, replica: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -77.545627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.240894 (E_RNA)
where:
Base-Base interactions energy: -47.663
where: short stacking energy: -16.593
Base-Backbone interact. energy: -0.718
local terms energy: -29.860338
where:
bonds (distance) C4'-P energy: -3.966
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.091
flat angles P-C4'-P energy: -4.896
tors. eta vs tors. theta energy: -4.584
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -109.219168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.219168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.303990 (E_RNA)
where:
Base-Base interactions energy: -71.229
where: short stacking energy: -29.879
Base-Backbone interact. energy: -1.290
local terms energy: -36.784821
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -8.039
flat angles P-C4'-P energy: -4.098
tors. eta vs tors. theta energy: -8.134
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -104.341415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.341415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.350382 (E_RNA)
where:
Base-Base interactions energy: -67.045
where: short stacking energy: -28.773
Base-Backbone interact. energy: -0.101
local terms energy: -37.204372
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -6.526
flat angles P-C4'-P energy: -6.995
tors. eta vs tors. theta energy: -6.353
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: 8
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -103.063319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.063319 (E_RNA)
where:
Base-Base interactions energy: -67.237
where: short stacking energy: -27.101
Base-Backbone interact. energy: -0.178
local terms energy: -35.648744
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.520
flat angles P-C4'-P energy: -5.367
tors. eta vs tors. theta energy: -7.501
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -103.257447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.334245 (E_RNA)
where:
Base-Base interactions energy: -70.105
where: short stacking energy: -28.012
Base-Backbone interact. energy: -0.965
local terms energy: -32.264459
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.030
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -5.775
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: 65
Temperature: 1.100000
Total energy: -104.844930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.844930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.901186 (E_RNA)
where:
Base-Base interactions energy: -72.255
where: short stacking energy: -31.497
Base-Backbone interact. energy: -1.109
local terms energy: -31.537633
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -7.041
flat angles C4'-P-C4' energy: -5.926
flat angles P-C4'-P energy: -4.853
tors. eta vs tors. theta energy: -6.146
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: 65
Temperature: 1.150000
Total energy: -95.045152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.045152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.114953 (E_RNA)
where:
Base-Base interactions energy: -63.399
where: short stacking energy: -22.483
Base-Backbone interact. energy: -0.292
local terms energy: -31.423825
where:
bonds (distance) C4'-P energy: -5.261
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -6.991
flat angles P-C4'-P energy: -5.879
tors. eta vs tors. theta energy: -5.407
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: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -99.914153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.914153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.004590 (E_RNA)
where:
Base-Base interactions energy: -68.394
where: short stacking energy: -29.742
Base-Backbone interact. energy: -0.748
local terms energy: -30.862582
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -5.921
flat angles P-C4'-P energy: -2.690
tors. eta vs tors. theta energy: -6.342
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -94.882122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.882122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.882122 (E_RNA)
where:
Base-Base interactions energy: -62.229
where: short stacking energy: -21.850
Base-Backbone interact. energy: -0.294
local terms energy: -32.359472
where:
bonds (distance) C4'-P energy: -6.085
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.624
flat angles P-C4'-P energy: -4.274
tors. eta vs tors. theta energy: -5.951
Dist. restrs. and SS energy: -0.000 (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: 65
Temperature: 1.300000
Total energy: -94.481166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.481166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.502177 (E_RNA)
where:
Base-Base interactions energy: -65.716
where: short stacking energy: -22.078
Base-Backbone interact. energy: -0.064
local terms energy: -28.722453
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -3.901
flat angles C4'-P-C4' energy: -8.243
flat angles P-C4'-P energy: -5.080
tors. eta vs tors. theta energy: -4.143
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -92.877647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.877647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.923888 (E_RNA)
where:
Base-Base interactions energy: -63.109
where: short stacking energy: -26.612
Base-Backbone interact. energy: -0.018
local terms energy: -29.796940
where:
bonds (distance) C4'-P energy: -5.625
bonds (distance) P-C4' energy: -8.612
flat angles C4'-P-C4' energy: -5.056
flat angles P-C4'-P energy: -2.850
tors. eta vs tors. theta energy: -7.653
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: 1, replica: 5
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -104.980195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.980195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.980195 (E_RNA)
where:
Base-Base interactions energy: -73.275
where: short stacking energy: -31.016
Base-Backbone interact. energy: -0.595
local terms energy: -31.109522
where:
bonds (distance) C4'-P energy: -6.457
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.011
flat angles P-C4'-P energy: -2.399
tors. eta vs tors. theta energy: -5.602
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: 7
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -105.734659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.734659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.766692 (E_RNA)
where:
Base-Base interactions energy: -69.912
where: short stacking energy: -32.524
Base-Backbone interact. energy: -0.835
local terms energy: -35.020148
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -7.519
flat angles C4'-P-C4' energy: -5.353
flat angles P-C4'-P energy: -5.223
tors. eta vs tors. theta energy: -7.888
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: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -101.509039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.509039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.604760 (E_RNA)
where:
Base-Base interactions energy: -69.023
where: short stacking energy: -29.816
Base-Backbone interact. energy: -0.005
local terms energy: -32.576677
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -7.040
flat angles C4'-P-C4' energy: -8.124
flat angles P-C4'-P energy: -3.963
tors. eta vs tors. theta energy: -6.201
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -107.177421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.177421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.177421 (E_RNA)
where:
Base-Base interactions energy: -67.056
where: short stacking energy: -29.195
Base-Backbone interact. energy: -1.683
local terms energy: -38.438922
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -7.769
flat angles C4'-P-C4' energy: -7.695
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -8.341
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: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -100.709880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.709880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.721900 (E_RNA)
where:
Base-Base interactions energy: -64.691
where: short stacking energy: -23.923
Base-Backbone interact. energy: -0.113
local terms energy: -35.917727
where:
bonds (distance) C4'-P energy: -6.015
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.062
flat angles P-C4'-P energy: -5.121
tors. eta vs tors. theta energy: -7.424
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: 6
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -102.256366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.256366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.256366 (E_RNA)
where:
Base-Base interactions energy: -69.608
where: short stacking energy: -27.621
Base-Backbone interact. energy: -0.001
local terms energy: -32.647198
where:
bonds (distance) C4'-P energy: -5.874
bonds (distance) P-C4' energy: -6.509
flat angles C4'-P-C4' energy: -6.022
flat angles P-C4'-P energy: -6.404
tors. eta vs tors. theta energy: -7.838
Dist. restrs. and SS energy: -0.000 (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: 66
Temperature: 1.200000
Total energy: -98.110738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.110738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.110738 (E_RNA)
where:
Base-Base interactions energy: -65.496
where: short stacking energy: -26.107
Base-Backbone interact. energy: -1.171
local terms energy: -31.443799
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -6.876
flat angles C4'-P-C4' energy: -8.070
flat angles P-C4'-P energy: -3.058
tors. eta vs tors. theta energy: -5.885
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: 8, replica: 4
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -92.120005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.149129 (E_RNA)
where:
Base-Base interactions energy: -63.066
where: short stacking energy: -22.522
Base-Backbone interact. energy: -0.620
local terms energy: -28.463935
where:
bonds (distance) C4'-P energy: -3.992
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.437
flat angles P-C4'-P energy: -2.946
tors. eta vs tors. theta energy: -4.961
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -92.646736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.646736 (E_RNA)
where:
Base-Base interactions energy: -62.453
where: short stacking energy: -22.660
Base-Backbone interact. energy: -1.751
local terms energy: -28.442741
where:
bonds (distance) C4'-P energy: -4.860
bonds (distance) P-C4' energy: -4.306
flat angles C4'-P-C4' energy: -7.568
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -5.530
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -90.457628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.457628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.532561 (E_RNA)
where:
Base-Base interactions energy: -57.151
where: short stacking energy: -19.674
Base-Backbone interact. energy: -0.770
local terms energy: -32.611404
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -7.324
flat angles P-C4'-P energy: -3.243
tors. eta vs tors. theta energy: -5.993
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: 1, replica: 5
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -106.860408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.860408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.870998 (E_RNA)
where:
Base-Base interactions energy: -73.562
where: short stacking energy: -26.331
Base-Backbone interact. energy: -0.000
local terms energy: -33.309261
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.503
flat angles P-C4'-P energy: -3.390
tors. eta vs tors. theta energy: -5.712
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: 67
Temperature: 0.950000
Total energy: -105.035812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.035812 (E_RNA)
where:
Base-Base interactions energy: -66.007
where: short stacking energy: -22.845
Base-Backbone interact. energy: -0.654
local terms energy: -38.375337
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -6.992
tors. eta vs tors. theta energy: -7.171
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -108.259189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.259189 (E_RNA)
where:
Base-Base interactions energy: -72.786
where: short stacking energy: -29.601
Base-Backbone interact. energy: -0.121
local terms energy: -35.352758
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.178
flat angles C4'-P-C4' energy: -7.954
flat angles P-C4'-P energy: -3.830
tors. eta vs tors. theta energy: -8.190
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -102.084330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.084330 (E_RNA)
where:
Base-Base interactions energy: -68.380
where: short stacking energy: -27.092
Base-Backbone interact. energy: -0.693
local terms energy: -33.011407
where:
bonds (distance) C4'-P energy: -6.590
bonds (distance) P-C4' energy: -7.251
flat angles C4'-P-C4' energy: -8.053
flat angles P-C4'-P energy: -4.559
tors. eta vs tors. theta energy: -6.558
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -106.322680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.322680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.340959 (E_RNA)
where:
Base-Base interactions energy: -68.822
where: short stacking energy: -28.804
Base-Backbone interact. energy: -0.397
local terms energy: -37.122398
where:
bonds (distance) C4'-P energy: -5.792
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -8.737
flat angles P-C4'-P energy: -4.741
tors. eta vs tors. theta energy: -8.514
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: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -103.098121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.098121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.098121 (E_RNA)
where:
Base-Base interactions energy: -72.706
where: short stacking energy: -30.085
Base-Backbone interact. energy: -0.000
local terms energy: -30.391990
where:
bonds (distance) C4'-P energy: -2.715
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -7.077
flat angles P-C4'-P energy: -5.669
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -97.891627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.891627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.951115 (E_RNA)
where:
Base-Base interactions energy: -64.056
where: short stacking energy: -29.363
Base-Backbone interact. energy: -0.002
local terms energy: -33.893530
where:
bonds (distance) C4'-P energy: -8.672
bonds (distance) P-C4' energy: -7.432
flat angles C4'-P-C4' energy: -5.073
flat angles P-C4'-P energy: -6.272
tors. eta vs tors. theta energy: -6.444
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: 8, replica: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -93.488596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.872540 (E_RNA)
where:
Base-Base interactions energy: -63.363
where: short stacking energy: -28.473
Base-Backbone interact. energy: -0.912
local terms energy: -29.597560
where:
bonds (distance) C4'-P energy: -6.769
bonds (distance) P-C4' energy: -7.854
flat angles C4'-P-C4' energy: -7.122
flat angles P-C4'-P energy: -1.088
tors. eta vs tors. theta energy: -6.764
Dist. restrs. and SS energy: 0.384 (S_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: -90.266316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.266316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.268643 (E_RNA)
where:
Base-Base interactions energy: -59.355
where: short stacking energy: -22.142
Base-Backbone interact. energy: -0.002
local terms energy: -30.912343
where:
bonds (distance) C4'-P energy: -5.021
bonds (distance) P-C4' energy: -7.470
flat angles C4'-P-C4' energy: -8.655
flat angles P-C4'-P energy: -3.791
tors. eta vs tors. theta energy: -5.975
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: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -76.389735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.389735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.501616 (E_RNA)
where:
Base-Base interactions energy: -46.152
where: short stacking energy: -16.088
Base-Backbone interact. energy: -0.061
local terms energy: -30.289097
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -7.566
flat angles C4'-P-C4' energy: -6.253
flat angles P-C4'-P energy: -5.169
tors. eta vs tors. theta energy: -3.995
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: 68
Temperature: 0.900000
Total energy: -108.252182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.252182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.262583 (E_RNA)
where:
Base-Base interactions energy: -68.725
where: short stacking energy: -25.162
Base-Backbone interact. energy: -0.289
local terms energy: -39.249185
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.560
flat angles C4'-P-C4' energy: -8.498
flat angles P-C4'-P energy: -4.466
tors. eta vs tors. theta energy: -8.284
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: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -109.470012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.470012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.494940 (E_RNA)
where:
Base-Base interactions energy: -72.405
where: short stacking energy: -30.074
Base-Backbone interact. energy: -0.874
local terms energy: -36.216276
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.193
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: -6.334
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: 3
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -105.389169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.389169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.452995 (E_RNA)
where:
Base-Base interactions energy: -68.602
where: short stacking energy: -28.738
Base-Backbone interact. energy: -1.005
local terms energy: -35.846341
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.905
flat angles C4'-P-C4' energy: -5.320
flat angles P-C4'-P energy: -6.786
tors. eta vs tors. theta energy: -6.039
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -104.071317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.071317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.071317 (E_RNA)
where:
Base-Base interactions energy: -72.242
where: short stacking energy: -28.569
Base-Backbone interact. energy: -0.510
local terms energy: -31.319409
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -7.731
flat angles C4'-P-C4' energy: -4.797
flat angles P-C4'-P energy: -5.794
tors. eta vs tors. theta energy: -6.929
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -96.581258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.581258 (E_RNA)
where:
Base-Base interactions energy: -63.158
where: short stacking energy: -26.998
Base-Backbone interact. energy: -0.331
local terms energy: -33.092412
where:
bonds (distance) C4'-P energy: -5.998
bonds (distance) P-C4' energy: -7.132
flat angles C4'-P-C4' energy: -7.262
flat angles P-C4'-P energy: -6.952
tors. eta vs tors. theta energy: -5.748
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -94.495793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.495793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.555579 (E_RNA)
where:
Base-Base interactions energy: -63.417
where: short stacking energy: -24.111
Base-Backbone interact. energy: -0.078
local terms energy: -31.060230
where:
bonds (distance) C4'-P energy: -5.449
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -6.568
flat angles P-C4'-P energy: -5.339
tors. eta vs tors. theta energy: -6.801
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: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -97.477243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.477243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.482035 (E_RNA)
where:
Base-Base interactions energy: -63.494
where: short stacking energy: -25.555
Base-Backbone interact. energy: -0.109
local terms energy: -33.878821
where:
bonds (distance) C4'-P energy: -7.489
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.276
flat angles P-C4'-P energy: -2.951
tors. eta vs tors. theta energy: -7.814
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: 6
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -99.410518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.410518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.478600 (E_RNA)
where:
Base-Base interactions energy: -64.818
where: short stacking energy: -24.351
Base-Backbone interact. energy: -0.202
local terms energy: -34.458307
where:
bonds (distance) C4'-P energy: -5.916
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -7.271
flat angles P-C4'-P energy: -5.236
tors. eta vs tors. theta energy: -8.280
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: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -90.860169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.928625 (E_RNA)
where:
Base-Base interactions energy: -65.298
where: short stacking energy: -26.780
Base-Backbone interact. energy: -1.586
local terms energy: -24.044508
where:
bonds (distance) C4'-P energy: -3.808
bonds (distance) P-C4' energy: -2.292
flat angles C4'-P-C4' energy: -8.095
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -5.054
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: 10, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -90.953180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.214727 (E_RNA)
where:
Base-Base interactions energy: -58.351
where: short stacking energy: -20.968
Base-Backbone interact. energy: -0.299
local terms energy: -32.565359
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -6.740
flat angles P-C4'-P energy: -6.348
tors. eta vs tors. theta energy: -3.656
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: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -109.473828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.473828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.480114 (E_RNA)
where:
Base-Base interactions energy: -70.205
where: short stacking energy: -29.469
Base-Backbone interact. energy: -0.429
local terms energy: -38.846178
where:
bonds (distance) C4'-P energy: -7.224
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -8.068
flat angles P-C4'-P energy: -5.690
tors. eta vs tors. theta energy: -8.290
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: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -102.070483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.070483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.126017 (E_RNA)
where:
Base-Base interactions energy: -69.514
where: short stacking energy: -30.967
Base-Backbone interact. energy: -0.404
local terms energy: -32.208055
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.492
flat angles P-C4'-P energy: -2.445
tors. eta vs tors. theta energy: -6.826
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -108.214200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.214200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.240222 (E_RNA)
where:
Base-Base interactions energy: -72.547
where: short stacking energy: -28.427
Base-Backbone interact. energy: -0.583
local terms energy: -35.110320
where:
bonds (distance) C4'-P energy: -7.444
bonds (distance) P-C4' energy: -7.174
flat angles C4'-P-C4' energy: -7.019
flat angles P-C4'-P energy: -5.621
tors. eta vs tors. theta energy: -7.852
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: 4, replica: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -106.878278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.878278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.878278 (E_RNA)
where:
Base-Base interactions energy: -70.364
where: short stacking energy: -29.311
Base-Backbone interact. energy: -1.594
local terms energy: -34.920889
where:
bonds (distance) C4'-P energy: -6.797
bonds (distance) P-C4' energy: -8.281
flat angles C4'-P-C4' energy: -5.754
flat angles P-C4'-P energy: -6.412
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -100.216352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.216352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.216352 (E_RNA)
where:
Base-Base interactions energy: -64.830
where: short stacking energy: -26.052
Base-Backbone interact. energy: -0.004
local terms energy: -35.382309
where:
bonds (distance) C4'-P energy: -7.381
bonds (distance) P-C4' energy: -7.793
flat angles C4'-P-C4' energy: -7.638
flat angles P-C4'-P energy: -7.544
tors. eta vs tors. theta energy: -5.027
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -100.696905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.696905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.744328 (E_RNA)
where:
Base-Base interactions energy: -68.116
where: short stacking energy: -31.241
Base-Backbone interact. energy: -0.481
local terms energy: -32.146598
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -4.729
flat angles C4'-P-C4' energy: -7.655
flat angles P-C4'-P energy: -5.858
tors. eta vs tors. theta energy: -7.426
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: 7, replica: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -96.668496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.672585 (E_RNA)
where:
Base-Base interactions energy: -66.330
where: short stacking energy: -24.457
Base-Backbone interact. energy: -0.687
local terms energy: -29.655583
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -6.404
flat angles C4'-P-C4' energy: -8.097
flat angles P-C4'-P energy: -4.115
tors. eta vs tors. theta energy: -5.547
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -93.211830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.211830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.629078 (E_RNA)
where:
Base-Base interactions energy: -61.677
where: short stacking energy: -25.841
Base-Backbone interact. energy: -2.195
local terms energy: -29.756406
where:
bonds (distance) C4'-P energy: -4.338
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -7.689
flat angles P-C4'-P energy: -1.637
tors. eta vs tors. theta energy: -7.585
Dist. restrs. and SS energy: 0.417 (S_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: 69
Temperature: 1.300000
Total energy: -92.482334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.482334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.508035 (E_RNA)
where:
Base-Base interactions energy: -60.786
where: short stacking energy: -23.909
Base-Backbone interact. energy: -0.000
local terms energy: -31.722154
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -4.124
flat angles C4'-P-C4' energy: -8.019
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -5.697
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -91.774199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.785707 (E_RNA)
where:
Base-Base interactions energy: -61.987
where: short stacking energy: -26.225
Base-Backbone interact. energy: -0.003
local terms energy: -29.796067
where:
bonds (distance) C4'-P energy: -6.868
bonds (distance) P-C4' energy: -5.923
flat angles C4'-P-C4' energy: -6.442
flat angles P-C4'-P energy: -3.813
tors. eta vs tors. theta energy: -6.750
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -109.842645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.842645 (E_RNA)
where:
Base-Base interactions energy: -71.576
where: short stacking energy: -30.979
Base-Backbone interact. energy: -0.000
local terms energy: -38.265980
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -6.933
flat angles P-C4'-P energy: -5.040
tors. eta vs tors. theta energy: -9.510
Dist. restrs. and SS energy: 0.000 (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: 70
Temperature: 0.950000
Total energy: -109.442057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.523365 (E_RNA)
where:
Base-Base interactions energy: -70.666
where: short stacking energy: -29.623
Base-Backbone interact. energy: -1.157
local terms energy: -37.700435
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -8.478
flat angles P-C4'-P energy: -4.777
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -101.632888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.632888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.649466 (E_RNA)
where:
Base-Base interactions energy: -69.692
where: short stacking energy: -24.759
Base-Backbone interact. energy: -1.273
local terms energy: -30.684389
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -4.460
flat angles P-C4'-P energy: -4.504
tors. eta vs tors. theta energy: -4.551
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: 3
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -104.955010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.955010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.955010 (E_RNA)
where:
Base-Base interactions energy: -68.683
where: short stacking energy: -30.852
Base-Backbone interact. energy: -0.571
local terms energy: -35.701117
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -6.082
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -5.669
tors. eta vs tors. theta energy: -8.453
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -99.234480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.280050 (E_RNA)
where:
Base-Base interactions energy: -62.996
where: short stacking energy: -26.034
Base-Backbone interact. energy: -1.597
local terms energy: -34.687182
where:
bonds (distance) C4'-P energy: -6.627
bonds (distance) P-C4' energy: -7.913
flat angles C4'-P-C4' energy: -6.715
flat angles P-C4'-P energy: -6.853
tors. eta vs tors. theta energy: -6.578
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: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -99.003119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.003119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.091262 (E_RNA)
where:
Base-Base interactions energy: -63.800
where: short stacking energy: -22.924
Base-Backbone interact. energy: -0.253
local terms energy: -35.038128
where:
bonds (distance) C4'-P energy: -7.423
bonds (distance) P-C4' energy: -8.119
flat angles C4'-P-C4' energy: -8.771
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: -6.369
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: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -92.307952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.431584 (E_RNA)
where:
Base-Base interactions energy: -58.601
where: short stacking energy: -19.551
Base-Backbone interact. energy: -0.108
local terms energy: -33.723134
where:
bonds (distance) C4'-P energy: -6.653
bonds (distance) P-C4' energy: -8.504
flat angles C4'-P-C4' energy: -7.842
flat angles P-C4'-P energy: -6.348
tors. eta vs tors. theta energy: -4.376
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -98.690575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.690575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.713018 (E_RNA)
where:
Base-Base interactions energy: -64.314
where: short stacking energy: -19.197
Base-Backbone interact. energy: -0.883
local terms energy: -33.515358
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.417
flat angles P-C4'-P energy: -4.051
tors. eta vs tors. theta energy: -6.197
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: 1
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -96.504501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.504501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.504501 (E_RNA)
where:
Base-Base interactions energy: -62.928
where: short stacking energy: -23.076
Base-Backbone interact. energy: 0.147
local terms energy: -33.723713
where:
bonds (distance) C4'-P energy: -5.360
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -6.353
flat angles P-C4'-P energy: -4.968
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -97.525213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.525213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.529965 (E_RNA)
where:
Base-Base interactions energy: -64.177
where: short stacking energy: -23.345
Base-Backbone interact. energy: -0.473
local terms energy: -32.879109
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.390
flat angles P-C4'-P energy: -4.696
tors. eta vs tors. theta energy: -3.511
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: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -106.554606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.554606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.554606 (E_RNA)
where:
Base-Base interactions energy: -69.158
where: short stacking energy: -28.978
Base-Backbone interact. energy: -1.424
local terms energy: -35.972316
where:
bonds (distance) C4'-P energy: -6.333
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -7.618
flat angles P-C4'-P energy: -3.698
tors. eta vs tors. theta energy: -9.185
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -106.093552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.093552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.093552 (E_RNA)
where:
Base-Base interactions energy: -71.357
where: short stacking energy: -27.651
Base-Backbone interact. energy: -0.049
local terms energy: -34.687598
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -8.304
flat angles P-C4'-P energy: -2.717
tors. eta vs tors. theta energy: -8.178
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -102.664050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.670597 (E_RNA)
where:
Base-Base interactions energy: -69.325
where: short stacking energy: -28.732
Base-Backbone interact. energy: -0.851
local terms energy: -32.494973
where:
bonds (distance) C4'-P energy: -4.988
bonds (distance) P-C4' energy: -8.302
flat angles C4'-P-C4' energy: -7.130
flat angles P-C4'-P energy: -4.310
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -101.790185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.790185 (E_RNA)
where:
Base-Base interactions energy: -68.607
where: short stacking energy: -26.930
Base-Backbone interact. energy: -1.333
local terms energy: -31.849594
where:
bonds (distance) C4'-P energy: -3.793
bonds (distance) P-C4' energy: -9.289
flat angles C4'-P-C4' energy: -7.193
flat angles P-C4'-P energy: -4.911
tors. eta vs tors. theta energy: -6.664
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -103.082550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.082550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.092547 (E_RNA)
where:
Base-Base interactions energy: -69.600
where: short stacking energy: -30.694
Base-Backbone interact. energy: -0.002
local terms energy: -33.490709
where:
bonds (distance) C4'-P energy: -6.132
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -5.052
flat angles P-C4'-P energy: -5.445
tors. eta vs tors. theta energy: -8.236
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: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -98.183602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.183602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.276889 (E_RNA)
where:
Base-Base interactions energy: -64.651
where: short stacking energy: -27.379
Base-Backbone interact. energy: -0.386
local terms energy: -33.239968
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -4.748
flat angles P-C4'-P energy: -4.345
tors. eta vs tors. theta energy: -8.713
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -96.459052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.459052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.470123 (E_RNA)
where:
Base-Base interactions energy: -70.242
where: short stacking energy: -31.525
Base-Backbone interact. energy: -0.005
local terms energy: -26.223468
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -7.534
flat angles C4'-P-C4' energy: -6.590
flat angles P-C4'-P energy: 3.007
tors. eta vs tors. theta energy: -7.766
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: 8, replica: 1
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -98.924985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.924985 (E_RNA)
where:
Base-Base interactions energy: -66.374
where: short stacking energy: -27.665
Base-Backbone interact. energy: -0.025
local terms energy: -32.525945
where:
bonds (distance) C4'-P energy: -5.473
bonds (distance) P-C4' energy: -7.146
flat angles C4'-P-C4' energy: -8.317
flat angles P-C4'-P energy: -3.833
tors. eta vs tors. theta energy: -7.757
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -91.083661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.083661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.098711 (E_RNA)
where:
Base-Base interactions energy: -61.513
where: short stacking energy: -22.284
Base-Backbone interact. energy: -0.825
local terms energy: -28.761502
where:
bonds (distance) C4'-P energy: -6.875
bonds (distance) P-C4' energy: -6.882
flat angles C4'-P-C4' energy: -4.795
flat angles P-C4'-P energy: -5.651
tors. eta vs tors. theta energy: -4.559
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -93.777332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.777332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.791993 (E_RNA)
where:
Base-Base interactions energy: -57.026
where: short stacking energy: -22.141
Base-Backbone interact. energy: -0.482
local terms energy: -36.283788
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.346
flat angles P-C4'-P energy: -6.555
tors. eta vs tors. theta energy: -6.926
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -110.633665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.633665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.633665 (E_RNA)
where:
Base-Base interactions energy: -74.156
where: short stacking energy: -31.356
Base-Backbone interact. energy: -1.372
local terms energy: -35.105675
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -9.334
flat angles C4'-P-C4' energy: -5.473
flat angles P-C4'-P energy: -6.651
tors. eta vs tors. theta energy: -6.034
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -106.778529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.778529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.807777 (E_RNA)
where:
Base-Base interactions energy: -72.638
where: short stacking energy: -28.410
Base-Backbone interact. energy: -1.534
local terms energy: -32.635290
where:
bonds (distance) C4'-P energy: -3.034
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.926
flat angles P-C4'-P energy: -7.339
tors. eta vs tors. theta energy: -5.780
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: 3, replica: 8
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -104.017713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.017713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.075552 (E_RNA)
where:
Base-Base interactions energy: -74.808
where: short stacking energy: -31.342
Base-Backbone interact. energy: -0.000
local terms energy: -29.267590
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -5.750
flat angles C4'-P-C4' energy: -5.300
flat angles P-C4'-P energy: -3.895
tors. eta vs tors. theta energy: -6.550
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: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -106.610464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.610464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.610464 (E_RNA)
where:
Base-Base interactions energy: -69.038
where: short stacking energy: -28.920
Base-Backbone interact. energy: -0.004
local terms energy: -37.569297
where:
bonds (distance) C4'-P energy: -8.487
bonds (distance) P-C4' energy: -7.524
flat angles C4'-P-C4' energy: -8.406
flat angles P-C4'-P energy: -5.826
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: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -100.416780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.416780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.416780 (E_RNA)
where:
Base-Base interactions energy: -68.788
where: short stacking energy: -28.170
Base-Backbone interact. energy: -0.154
local terms energy: -31.475353
where:
bonds (distance) C4'-P energy: -8.032
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -8.322
flat angles P-C4'-P energy: -3.122
tors. eta vs tors. theta energy: -5.350
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -104.909667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.917434 (E_RNA)
where:
Base-Base interactions energy: -71.823
where: short stacking energy: -31.089
Base-Backbone interact. energy: -0.676
local terms energy: -32.418006
where:
bonds (distance) C4'-P energy: -6.201
bonds (distance) P-C4' energy: -7.037
flat angles C4'-P-C4' energy: -8.124
flat angles P-C4'-P energy: -6.039
tors. eta vs tors. theta energy: -5.016
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -95.607872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.607872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.659523 (E_RNA)
where:
Base-Base interactions energy: -66.736
where: short stacking energy: -33.051
Base-Backbone interact. energy: -0.000
local terms energy: -28.923803
where:
bonds (distance) C4'-P energy: -5.253
bonds (distance) P-C4' energy: -7.439
flat angles C4'-P-C4' energy: -6.613
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: -4.752
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: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -90.047349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.047349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.114732 (E_RNA)
where:
Base-Base interactions energy: -59.339
where: short stacking energy: -25.402
Base-Backbone interact. energy: -0.003
local terms energy: -30.773010
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.571
flat angles P-C4'-P energy: -4.916
tors. eta vs tors. theta energy: -4.716
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: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -89.391361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.391361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.425128 (E_RNA)
where:
Base-Base interactions energy: -61.235
where: short stacking energy: -25.899
Base-Backbone interact. energy: -0.153
local terms energy: -28.036951
where:
bonds (distance) C4'-P energy: -5.625
bonds (distance) P-C4' energy: -7.138
flat angles C4'-P-C4' energy: -5.950
flat angles P-C4'-P energy: -3.072
tors. eta vs tors. theta energy: -6.252
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: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -93.610240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.610240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.698029 (E_RNA)
where:
Base-Base interactions energy: -59.291
where: short stacking energy: -18.616
Base-Backbone interact. energy: -0.052
local terms energy: -34.354967
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -7.026
flat angles C4'-P-C4' energy: -8.854
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: -3.813
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: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -108.018418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.018418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.019777 (E_RNA)
where:
Base-Base interactions energy: -71.874
where: short stacking energy: -27.554
Base-Backbone interact. energy: -0.047
local terms energy: -36.098436
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.267
flat angles C4'-P-C4' energy: -7.800
flat angles P-C4'-P energy: -3.480
tors. eta vs tors. theta energy: -8.449
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: 73
Temperature: 0.950000
Total energy: -105.095775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.095775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.120955 (E_RNA)
where:
Base-Base interactions energy: -71.989
where: short stacking energy: -28.998
Base-Backbone interact. energy: 0.290
local terms energy: -33.421598
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -7.805
flat angles C4'-P-C4' energy: -8.185
flat angles P-C4'-P energy: -4.121
tors. eta vs tors. theta energy: -4.729
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: 73
Temperature: 1.000000
Total energy: -102.983629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.983629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.992113 (E_RNA)
where:
Base-Base interactions energy: -65.445
where: short stacking energy: -24.521
Base-Backbone interact. energy: -0.027
local terms energy: -37.519990
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -6.022
flat angles P-C4'-P energy: -6.514
tors. eta vs tors. theta energy: -7.335
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -99.956359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.956359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.956359 (E_RNA)
where:
Base-Base interactions energy: -62.789
where: short stacking energy: -24.426
Base-Backbone interact. energy: -1.051
local terms energy: -36.116312
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.035
flat angles C4'-P-C4' energy: -8.890
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: -4.921
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -94.027237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.027237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.027237 (E_RNA)
where:
Base-Base interactions energy: -61.679
where: short stacking energy: -22.357
Base-Backbone interact. energy: -0.297
local terms energy: -32.051100
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -9.035
flat angles C4'-P-C4' energy: -8.508
flat angles P-C4'-P energy: -2.941
tors. eta vs tors. theta energy: -4.634
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: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -101.023208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.023208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.023208 (E_RNA)
where:
Base-Base interactions energy: -67.937
where: short stacking energy: -30.704
Base-Backbone interact. energy: -0.240
local terms energy: -32.846282
where:
bonds (distance) C4'-P energy: -5.361
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.999
flat angles P-C4'-P energy: -3.862
tors. eta vs tors. theta energy: -6.496
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: 7, replica: 3
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -99.988477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.988477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.988477 (E_RNA)
where:
Base-Base interactions energy: -67.430
where: short stacking energy: -26.818
Base-Backbone interact. energy: -1.481
local terms energy: -31.076509
where:
bonds (distance) C4'-P energy: -4.884
bonds (distance) P-C4' energy: -6.864
flat angles C4'-P-C4' energy: -7.950
flat angles P-C4'-P energy: -5.669
tors. eta vs tors. theta energy: -5.709
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: 8, replica: 10
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -102.998416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.998416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.998416 (E_RNA)
where:
Base-Base interactions energy: -69.233
where: short stacking energy: -27.673
Base-Backbone interact. energy: -0.888
local terms energy: -32.877761
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -7.714
flat angles C4'-P-C4' energy: -4.976
flat angles P-C4'-P energy: -4.165
tors. eta vs tors. theta energy: -9.058
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: 9, replica: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -85.882572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.882572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.947035 (E_RNA)
where:
Base-Base interactions energy: -57.617
where: short stacking energy: -20.231
Base-Backbone interact. energy: -0.114
local terms energy: -28.216337
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -5.805
flat angles C4'-P-C4' energy: -6.981
flat angles P-C4'-P energy: -6.522
tors. eta vs tors. theta energy: -1.250
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -79.575998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.575998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.716855 (E_RNA)
where:
Base-Base interactions energy: -55.510
where: short stacking energy: -17.036
Base-Backbone interact. energy: 0.090
local terms energy: -24.296378
where:
bonds (distance) C4'-P energy: -4.968
bonds (distance) P-C4' energy: -7.488
flat angles C4'-P-C4' energy: -4.391
flat angles P-C4'-P energy: -0.778
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -104.261665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.261665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.278208 (E_RNA)
where:
Base-Base interactions energy: -73.183
where: short stacking energy: -26.131
Base-Backbone interact. energy: -0.252
local terms energy: -30.843189
where:
bonds (distance) C4'-P energy: -6.089
bonds (distance) P-C4' energy: -7.258
flat angles C4'-P-C4' energy: -7.659
flat angles P-C4'-P energy: -2.944
tors. eta vs tors. theta energy: -6.894
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -106.574607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.574607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.874259 (E_RNA)
where:
Base-Base interactions energy: -69.273
where: short stacking energy: -26.672
Base-Backbone interact. energy: -0.022
local terms energy: -37.579347
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -7.933
flat angles P-C4'-P energy: -4.185
tors. eta vs tors. theta energy: -8.180
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -105.798682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.798682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.817464 (E_RNA)
where:
Base-Base interactions energy: -65.868
where: short stacking energy: -22.985
Base-Backbone interact. energy: -0.667
local terms energy: -39.282971
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.474
flat angles P-C4'-P energy: -5.465
tors. eta vs tors. theta energy: -8.470
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: 5
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -102.017762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.017762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.017762 (E_RNA)
where:
Base-Base interactions energy: -70.266
where: short stacking energy: -29.925
Base-Backbone interact. energy: -0.504
local terms energy: -31.248166
where:
bonds (distance) C4'-P energy: -5.137
bonds (distance) P-C4' energy: -6.618
flat angles C4'-P-C4' energy: -6.297
flat angles P-C4'-P energy: -4.450
tors. eta vs tors. theta energy: -8.746
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -102.123428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.129764 (E_RNA)
where:
Base-Base interactions energy: -67.340
where: short stacking energy: -27.157
Base-Backbone interact. energy: -0.002
local terms energy: -34.787728
where:
bonds (distance) C4'-P energy: -6.284
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -8.054
flat angles P-C4'-P energy: -4.490
tors. eta vs tors. theta energy: -8.000
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: 74
Temperature: 1.150000
Total energy: -101.446695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.446695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.486552 (E_RNA)
where:
Base-Base interactions energy: -63.311
where: short stacking energy: -22.995
Base-Backbone interact. energy: -0.565
local terms energy: -37.610777
where:
bonds (distance) C4'-P energy: -7.960
bonds (distance) P-C4' energy: -8.806
flat angles C4'-P-C4' energy: -6.731
flat angles P-C4'-P energy: -5.016
tors. eta vs tors. theta energy: -9.098
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: 7, replica: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -97.122524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.122524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.122524 (E_RNA)
where:
Base-Base interactions energy: -62.443
where: short stacking energy: -25.921
Base-Backbone interact. energy: -1.064
local terms energy: -33.615997
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -7.800
flat angles P-C4'-P energy: -5.358
tors. eta vs tors. theta energy: -5.288
Dist. restrs. and SS energy: -0.000 (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: 74
Temperature: 1.250000
Total energy: -96.459406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.459406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.778756 (E_RNA)
where:
Base-Base interactions energy: -68.124
where: short stacking energy: -27.968
Base-Backbone interact. energy: 0.767
local terms energy: -29.420873
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -6.290
flat angles C4'-P-C4' energy: -6.612
flat angles P-C4'-P energy: -4.222
tors. eta vs tors. theta energy: -5.569
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -91.303006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.303006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.502450 (E_RNA)
where:
Base-Base interactions energy: -59.344
where: short stacking energy: -21.598
Base-Backbone interact. energy: -0.516
local terms energy: -31.642545
where:
bonds (distance) C4'-P energy: -6.155
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -7.020
flat angles P-C4'-P energy: -1.947
tors. eta vs tors. theta energy: -8.536
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -87.472722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.472722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.549671 (E_RNA)
where:
Base-Base interactions energy: -60.603
where: short stacking energy: -23.748
Base-Backbone interact. energy: 1.615
local terms energy: -28.561768
where:
bonds (distance) C4'-P energy: -5.509
bonds (distance) P-C4' energy: -8.076
flat angles C4'-P-C4' energy: -6.685
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: -3.891
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: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -105.157363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.157363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.157363 (E_RNA)
where:
Base-Base interactions energy: -74.856
where: short stacking energy: -27.853
Base-Backbone interact. energy: -0.044
local terms energy: -30.257502
where:
bonds (distance) C4'-P energy: -4.537
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -8.932
flat angles P-C4'-P energy: -2.607
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: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -107.394033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.394033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.394033 (E_RNA)
where:
Base-Base interactions energy: -70.636
where: short stacking energy: -28.351
Base-Backbone interact. energy: -0.814
local terms energy: -35.944023
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -4.717
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: -7.648
Dist. restrs. and SS energy: 0.000 (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: 75
Temperature: 1.000000
Total energy: -101.209982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.209982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.209982 (E_RNA)
where:
Base-Base interactions energy: -68.852
where: short stacking energy: -30.566
Base-Backbone interact. energy: -0.004
local terms energy: -32.354543
where:
bonds (distance) C4'-P energy: -6.760
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.465
flat angles P-C4'-P energy: -3.252
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: 4, replica: 1
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -103.014069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.014069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.016240 (E_RNA)
where:
Base-Base interactions energy: -66.254
where: short stacking energy: -29.211
Base-Backbone interact. energy: -0.062
local terms energy: -36.700436
where:
bonds (distance) C4'-P energy: -7.253
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -6.866
flat angles P-C4'-P energy: -3.735
tors. eta vs tors. theta energy: -9.756
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: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -101.955686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.955686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.981261 (E_RNA)
where:
Base-Base interactions energy: -66.989
where: short stacking energy: -25.137
Base-Backbone interact. energy: -0.403
local terms energy: -34.589172
where:
bonds (distance) C4'-P energy: -7.455
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -7.553
flat angles P-C4'-P energy: -3.545
tors. eta vs tors. theta energy: -7.985
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: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -103.326563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.326563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.470075 (E_RNA)
where:
Base-Base interactions energy: -71.169
where: short stacking energy: -29.790
Base-Backbone interact. energy: -0.000
local terms energy: -32.300628
where:
bonds (distance) C4'-P energy: -7.310
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -7.186
flat angles P-C4'-P energy: -3.465
tors. eta vs tors. theta energy: -7.668
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: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -103.910245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.910245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.910245 (E_RNA)
where:
Base-Base interactions energy: -71.601
where: short stacking energy: -28.845
Base-Backbone interact. energy: 0.413
local terms energy: -32.722225
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -6.678
flat angles C4'-P-C4' energy: -3.326
flat angles P-C4'-P energy: -5.361
tors. eta vs tors. theta energy: -8.846
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -98.330612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.330612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.339647 (E_RNA)
where:
Base-Base interactions energy: -68.716
where: short stacking energy: -24.080
Base-Backbone interact. energy: -0.029
local terms energy: -29.594362
where:
bonds (distance) C4'-P energy: -5.598
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -7.303
flat angles P-C4'-P energy: -1.289
tors. eta vs tors. theta energy: -7.096
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: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -96.998689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.998689 (E_RNA)
where:
Base-Base interactions energy: -65.204
where: short stacking energy: -25.157
Base-Backbone interact. energy: -0.290
local terms energy: -31.504885
where:
bonds (distance) C4'-P energy: -6.822
bonds (distance) P-C4' energy: -6.536
flat angles C4'-P-C4' energy: -8.549
flat angles P-C4'-P energy: -2.863
tors. eta vs tors. theta energy: -6.734
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -93.561182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.561182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.730260 (E_RNA)
where:
Base-Base interactions energy: -60.183
where: short stacking energy: -24.593
Base-Backbone interact. energy: -0.001
local terms energy: -33.546627
where:
bonds (distance) C4'-P energy: -5.459
bonds (distance) P-C4' energy: -7.867
flat angles C4'-P-C4' energy: -6.212
flat angles P-C4'-P energy: -7.555
tors. eta vs tors. theta energy: -6.454
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -106.059750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.082156 (E_RNA)
where:
Base-Base interactions energy: -70.653
where: short stacking energy: -28.699
Base-Backbone interact. energy: -0.024
local terms energy: -35.405131
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -6.954
flat angles P-C4'-P energy: -5.097
tors. eta vs tors. theta energy: -7.681
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -99.648682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.648682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.648682 (E_RNA)
where:
Base-Base interactions energy: -72.164
where: short stacking energy: -28.590
Base-Backbone interact. energy: -0.000
local terms energy: -27.483871
where:
bonds (distance) C4'-P energy: -2.865
bonds (distance) P-C4' energy: -7.203
flat angles C4'-P-C4' energy: -6.646
flat angles P-C4'-P energy: -5.043
tors. eta vs tors. theta energy: -5.727
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -102.647819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.647819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.688574 (E_RNA)
where:
Base-Base interactions energy: -67.195
where: short stacking energy: -29.810
Base-Backbone interact. energy: -0.008
local terms energy: -35.486281
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -7.921
flat angles P-C4'-P energy: -4.291
tors. eta vs tors. theta energy: -6.392
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: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -103.976227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.976227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.976227 (E_RNA)
where:
Base-Base interactions energy: -66.429
where: short stacking energy: -29.386
Base-Backbone interact. energy: -0.138
local terms energy: -37.408487
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -8.175
flat angles C4'-P-C4' energy: -7.071
flat angles P-C4'-P energy: -5.624
tors. eta vs tors. theta energy: -7.626
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -101.307657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.307657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.355324 (E_RNA)
where:
Base-Base interactions energy: -66.201
where: short stacking energy: -26.032
Base-Backbone interact. energy: -0.723
local terms energy: -34.431345
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -8.385
flat angles P-C4'-P energy: -4.301
tors. eta vs tors. theta energy: -5.355
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: 10
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -102.283051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.283051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.311502 (E_RNA)
where:
Base-Base interactions energy: -64.813
where: short stacking energy: -28.713
Base-Backbone interact. energy: -0.358
local terms energy: -37.140487
where:
bonds (distance) C4'-P energy: -6.566
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -5.763
flat angles P-C4'-P energy: -7.702
tors. eta vs tors. theta energy: -8.043
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: 7, replica: 9
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -97.269764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.269764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.344566 (E_RNA)
where:
Base-Base interactions energy: -67.220
where: short stacking energy: -29.950
Base-Backbone interact. energy: -0.486
local terms energy: -29.637957
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -5.191
flat angles C4'-P-C4' energy: -7.333
flat angles P-C4'-P energy: -4.149
tors. eta vs tors. theta energy: -5.378
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: 8, replica: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -102.864116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.864116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.882944 (E_RNA)
where:
Base-Base interactions energy: -65.716
where: short stacking energy: -27.866
Base-Backbone interact. energy: -0.000
local terms energy: -37.166559
where:
bonds (distance) C4'-P energy: -8.193
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -7.399
flat angles P-C4'-P energy: -7.515
tors. eta vs tors. theta energy: -5.895
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: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -94.609592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.609592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.644877 (E_RNA)
where:
Base-Base interactions energy: -63.195
where: short stacking energy: -22.459
Base-Backbone interact. energy: -1.370
local terms energy: -30.080091
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -4.170
flat angles C4'-P-C4' energy: -6.218
flat angles P-C4'-P energy: -4.581
tors. eta vs tors. theta energy: -6.547
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -72.247998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.247998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.570353 (E_RNA)
where:
Base-Base interactions energy: -50.947
where: short stacking energy: -28.134
Base-Backbone interact. energy: -0.926
local terms energy: -21.697634
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -1.724
flat angles C4'-P-C4' energy: -4.037
flat angles P-C4'-P energy: -2.893
tors. eta vs tors. theta energy: -5.475
Dist. restrs. and SS energy: 1.322 (S_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: 77
Temperature: 0.900000
Total energy: -109.865245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.865245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.865245 (E_RNA)
where:
Base-Base interactions energy: -70.642
where: short stacking energy: -27.668
Base-Backbone interact. energy: -1.650
local terms energy: -37.573980
where:
bonds (distance) C4'-P energy: -7.115
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -6.496
flat angles P-C4'-P energy: -7.326
tors. eta vs tors. theta energy: -8.465
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -105.971649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.971649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.044140 (E_RNA)
where:
Base-Base interactions energy: -70.680
where: short stacking energy: -31.085
Base-Backbone interact. energy: -1.370
local terms energy: -33.994441
where:
bonds (distance) C4'-P energy: -7.328
bonds (distance) P-C4' energy: -6.848
flat angles C4'-P-C4' energy: -7.460
flat angles P-C4'-P energy: -5.906
tors. eta vs tors. theta energy: -6.452
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -100.321600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.321600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.321600 (E_RNA)
where:
Base-Base interactions energy: -67.939
where: short stacking energy: -27.836
Base-Backbone interact. energy: -0.419
local terms energy: -31.963255
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -6.247
flat angles C4'-P-C4' energy: -7.328
flat angles P-C4'-P energy: -6.347
tors. eta vs tors. theta energy: -4.383
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -106.074008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.306529 (E_RNA)
where:
Base-Base interactions energy: -70.679
where: short stacking energy: -29.308
Base-Backbone interact. energy: -0.364
local terms energy: -35.263979
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.351
flat angles C4'-P-C4' energy: -7.871
flat angles P-C4'-P energy: -4.565
tors. eta vs tors. theta energy: -7.710
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -102.326461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.326461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.326461 (E_RNA)
where:
Base-Base interactions energy: -64.111
where: short stacking energy: -25.215
Base-Backbone interact. energy: -1.385
local terms energy: -36.830928
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -8.137
flat angles P-C4'-P energy: -5.760
tors. eta vs tors. theta energy: -5.693
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -97.170072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.170072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.239502 (E_RNA)
where:
Base-Base interactions energy: -64.348
where: short stacking energy: -26.033
Base-Backbone interact. energy: -0.495
local terms energy: -32.396017
where:
bonds (distance) C4'-P energy: -4.416
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -8.337
flat angles P-C4'-P energy: -4.375
tors. eta vs tors. theta energy: -7.078
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: 10
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -97.266247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.266247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.350323 (E_RNA)
where:
Base-Base interactions energy: -62.922
where: short stacking energy: -25.803
Base-Backbone interact. energy: -0.346
local terms energy: -34.083137
where:
bonds (distance) C4'-P energy: -7.074
bonds (distance) P-C4' energy: -6.547
flat angles C4'-P-C4' energy: -8.454
flat angles P-C4'-P energy: -3.591
tors. eta vs tors. theta energy: -8.416
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: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -102.608129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.608129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.767259 (E_RNA)
where:
Base-Base interactions energy: -66.153
where: short stacking energy: -32.059
Base-Backbone interact. energy: -0.001
local terms energy: -36.613312
where:
bonds (distance) C4'-P energy: -8.308
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -8.100
flat angles P-C4'-P energy: -5.190
tors. eta vs tors. theta energy: -7.232
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -85.202120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.202120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.038596 (E_RNA)
where:
Base-Base interactions energy: -51.923
where: short stacking energy: -27.733
Base-Backbone interact. energy: -0.047
local terms energy: -35.068354
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -7.227
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -3.837
Dist. restrs. and SS energy: 1.836 (S_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: 77
Temperature: 1.350000
Total energy: -52.596543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -52.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -53.871973 (E_RNA)
where:
Base-Base interactions energy: -29.766
where: short stacking energy: -16.749
Base-Backbone interact. energy: -0.082
local terms energy: -24.024668
where:
bonds (distance) C4'-P energy: -6.361
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -3.497
flat angles P-C4'-P energy: -3.541
tors. eta vs tors. theta energy: -2.479
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -108.892281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.892281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.892281 (E_RNA)
where:
Base-Base interactions energy: -73.629
where: short stacking energy: -31.074
Base-Backbone interact. energy: -0.056
local terms energy: -35.207290
where:
bonds (distance) C4'-P energy: -4.711
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -7.883
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -111.360237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.360237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.371612 (E_RNA)
where:
Base-Base interactions energy: -73.211
where: short stacking energy: -31.632
Base-Backbone interact. energy: -0.739
local terms energy: -37.421923
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -8.091
flat angles P-C4'-P energy: -5.112
tors. eta vs tors. theta energy: -6.864
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: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -104.763305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.763305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.801474 (E_RNA)
where:
Base-Base interactions energy: -65.538
where: short stacking energy: -30.356
Base-Backbone interact. energy: -0.000
local terms energy: -39.263000
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -7.074
flat angles P-C4'-P energy: -6.440
tors. eta vs tors. theta energy: -7.790
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: 8
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -103.162075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.162075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.162603 (E_RNA)
where:
Base-Base interactions energy: -70.314
where: short stacking energy: -30.964
Base-Backbone interact. energy: -1.542
local terms energy: -31.307325
where:
bonds (distance) C4'-P energy: -5.531
bonds (distance) P-C4' energy: -4.605
flat angles C4'-P-C4' energy: -6.845
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -9.043
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: 5
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -99.847443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.910543 (E_RNA)
where:
Base-Base interactions energy: -67.556
where: short stacking energy: -27.884
Base-Backbone interact. energy: -0.423
local terms energy: -31.930898
where:
bonds (distance) C4'-P energy: -4.731
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -8.653
flat angles P-C4'-P energy: -3.432
tors. eta vs tors. theta energy: -5.540
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -96.379447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.379447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.386021 (E_RNA)
where:
Base-Base interactions energy: -65.226
where: short stacking energy: -27.859
Base-Backbone interact. energy: -0.692
local terms energy: -30.468199
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -5.053
flat angles C4'-P-C4' energy: -7.750
flat angles P-C4'-P energy: -4.079
tors. eta vs tors. theta energy: -5.207
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: 6
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -99.240550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.240550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.292798 (E_RNA)
where:
Base-Base interactions energy: -60.853
where: short stacking energy: -21.465
Base-Backbone interact. energy: -0.096
local terms energy: -38.344468
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -8.780
flat angles P-C4'-P energy: -6.074
tors. eta vs tors. theta energy: -6.289
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: 10
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -97.300774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.344467 (E_RNA)
where:
Base-Base interactions energy: -61.604
where: short stacking energy: -21.756
Base-Backbone interact. energy: -1.118
local terms energy: -34.622661
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.061
flat angles P-C4'-P energy: -5.302
tors. eta vs tors. theta energy: -6.288
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: 9, replica: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -77.902254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.154868 (E_RNA)
where:
Base-Base interactions energy: -56.850
where: short stacking energy: -28.342
Base-Backbone interact. energy: -0.000
local terms energy: -21.304516
where:
bonds (distance) C4'-P energy: -1.300
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -5.425
flat angles P-C4'-P energy: -2.846
tors. eta vs tors. theta energy: -3.125
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -69.981808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.981808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -71.001507 (E_RNA)
where:
Base-Base interactions energy: -43.859
where: short stacking energy: -17.566
Base-Backbone interact. energy: -0.243
local terms energy: -26.899345
where:
bonds (distance) C4'-P energy: -1.850
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -7.113
flat angles P-C4'-P energy: -4.337
tors. eta vs tors. theta energy: -6.009
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -109.670564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.670564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.713083 (E_RNA)
where:
Base-Base interactions energy: -70.301
where: short stacking energy: -29.469
Base-Backbone interact. energy: -0.326
local terms energy: -39.085615
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.366
flat angles P-C4'-P energy: -5.678
tors. eta vs tors. theta energy: -7.091
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -105.631481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.631481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.631481 (E_RNA)
where:
Base-Base interactions energy: -69.850
where: short stacking energy: -26.543
Base-Backbone interact. energy: -0.029
local terms energy: -35.752615
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -8.136
flat angles P-C4'-P energy: -4.314
tors. eta vs tors. theta energy: -7.094
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -106.580091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.580091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.604680 (E_RNA)
where:
Base-Base interactions energy: -70.254
where: short stacking energy: -28.650
Base-Backbone interact. energy: 0.958
local terms energy: -37.308509
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -8.860
flat angles P-C4'-P energy: -6.429
tors. eta vs tors. theta energy: -4.462
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -99.452240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.531875 (E_RNA)
where:
Base-Base interactions energy: -66.533
where: short stacking energy: -27.163
Base-Backbone interact. energy: -0.037
local terms energy: -32.962162
where:
bonds (distance) C4'-P energy: -5.365
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -7.347
flat angles P-C4'-P energy: -5.885
tors. eta vs tors. theta energy: -5.052
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: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -98.139167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.139167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.139167 (E_RNA)
where:
Base-Base interactions energy: -66.932
where: short stacking energy: -27.806
Base-Backbone interact. energy: -0.031
local terms energy: -31.176035
where:
bonds (distance) C4'-P energy: -5.679
bonds (distance) P-C4' energy: -8.514
flat angles C4'-P-C4' energy: -7.468
flat angles P-C4'-P energy: -6.474
tors. eta vs tors. theta energy: -3.041
Dist. restrs. and SS energy: 0.000 (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: 79
Temperature: 1.150000
Total energy: -101.531933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.543584 (E_RNA)
where:
Base-Base interactions energy: -69.801
where: short stacking energy: -30.754
Base-Backbone interact. energy: -0.670
local terms energy: -31.071833
where:
bonds (distance) C4'-P energy: -3.990
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -6.508
flat angles P-C4'-P energy: -4.791
tors. eta vs tors. theta energy: -6.717
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -100.741860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.741860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.875808 (E_RNA)
where:
Base-Base interactions energy: -65.963
where: short stacking energy: -26.793
Base-Backbone interact. energy: -1.576
local terms energy: -33.336928
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -4.067
flat angles P-C4'-P energy: -6.118
tors. eta vs tors. theta energy: -6.848
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -90.402604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.429315 (E_RNA)
where:
Base-Base interactions energy: -59.787
where: short stacking energy: -23.170
Base-Backbone interact. energy: -0.017
local terms energy: -30.625930
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -8.883
flat angles P-C4'-P energy: -0.229
tors. eta vs tors. theta energy: -4.786
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: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -90.086265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.086265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.147588 (E_RNA)
where:
Base-Base interactions energy: -61.452
where: short stacking energy: -25.750
Base-Backbone interact. energy: 0.539
local terms energy: -29.234116
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -6.005
flat angles C4'-P-C4' energy: -6.663
flat angles P-C4'-P energy: -3.632
tors. eta vs tors. theta energy: -5.586
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -87.061399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.061399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.210648 (E_RNA)
where:
Base-Base interactions energy: -56.983
where: short stacking energy: -25.783
Base-Backbone interact. energy: -0.609
local terms energy: -29.618666
where:
bonds (distance) C4'-P energy: -4.089
bonds (distance) P-C4' energy: -5.744
flat angles C4'-P-C4' energy: -6.820
flat angles P-C4'-P energy: -7.167
tors. eta vs tors. theta energy: -5.798
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: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -112.790730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.832795 (E_RNA)
where:
Base-Base interactions energy: -76.302
where: short stacking energy: -32.967
Base-Backbone interact. energy: -0.020
local terms energy: -36.510457
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.841
flat angles P-C4'-P energy: -2.779
tors. eta vs tors. theta energy: -8.376
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: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -107.456641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.456641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.456641 (E_RNA)
where:
Base-Base interactions energy: -70.218
where: short stacking energy: -29.752
Base-Backbone interact. energy: -0.086
local terms energy: -37.151918
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -9.445
flat angles P-C4'-P energy: -2.703
tors. eta vs tors. theta energy: -8.872
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -106.826240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.826240 (E_RNA)
where:
Base-Base interactions energy: -70.008
where: short stacking energy: -29.557
Base-Backbone interact. energy: -1.091
local terms energy: -35.726968
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -9.338
flat angles C4'-P-C4' energy: -6.305
flat angles P-C4'-P energy: -5.435
tors. eta vs tors. theta energy: -8.614
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -110.073945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.073945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.073945 (E_RNA)
where:
Base-Base interactions energy: -70.864
where: short stacking energy: -30.081
Base-Backbone interact. energy: -0.001
local terms energy: -39.209248
where:
bonds (distance) C4'-P energy: -9.045
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -6.628
flat angles P-C4'-P energy: -4.335
tors. eta vs tors. theta energy: -9.909
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: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -102.914393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.914393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.931593 (E_RNA)
where:
Base-Base interactions energy: -67.044
where: short stacking energy: -27.881
Base-Backbone interact. energy: -0.539
local terms energy: -35.349217
where:
bonds (distance) C4'-P energy: -6.984
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.220
flat angles P-C4'-P energy: -5.592
tors. eta vs tors. theta energy: -7.339
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: 5
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -99.485668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.527684 (E_RNA)
where:
Base-Base interactions energy: -69.188
where: short stacking energy: -27.206
Base-Backbone interact. energy: -0.064
local terms energy: -30.275205
where:
bonds (distance) C4'-P energy: -6.260
bonds (distance) P-C4' energy: -8.305
flat angles C4'-P-C4' energy: -7.649
flat angles P-C4'-P energy: -3.545
tors. eta vs tors. theta energy: -4.516
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -101.388247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.388247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.417980 (E_RNA)
where:
Base-Base interactions energy: -68.886
where: short stacking energy: -28.387
Base-Backbone interact. energy: -0.766
local terms energy: -31.766378
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -3.490
flat angles C4'-P-C4' energy: -5.855
flat angles P-C4'-P energy: -7.058
tors. eta vs tors. theta energy: -8.185
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -91.559062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.559062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.586917 (E_RNA)
where:
Base-Base interactions energy: -64.568
where: short stacking energy: -25.089
Base-Backbone interact. energy: -0.029
local terms energy: -26.989735
where:
bonds (distance) C4'-P energy: -7.852
bonds (distance) P-C4' energy: -6.395
flat angles C4'-P-C4' energy: -6.711
flat angles P-C4'-P energy: -2.578
tors. eta vs tors. theta energy: -3.453
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -87.340124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.340124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.358981 (E_RNA)
where:
Base-Base interactions energy: -59.445
where: short stacking energy: -19.865
Base-Backbone interact. energy: -0.023
local terms energy: -27.891757
where:
bonds (distance) C4'-P energy: -5.306
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.689
flat angles P-C4'-P energy: -1.724
tors. eta vs tors. theta energy: -4.594
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: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -87.250814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.253719 (E_RNA)
where:
Base-Base interactions energy: -53.430
where: short stacking energy: -20.204
Base-Backbone interact. energy: -0.132
local terms energy: -33.691685
where:
bonds (distance) C4'-P energy: -8.913
bonds (distance) P-C4' energy: -5.088
flat angles C4'-P-C4' energy: -7.999
flat angles P-C4'-P energy: -6.113
tors. eta vs tors. theta energy: -5.578
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: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -109.500668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.500668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.536126 (E_RNA)
where:
Base-Base interactions energy: -73.692
where: short stacking energy: -29.814
Base-Backbone interact. energy: -1.029
local terms energy: -34.815230
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -6.563
flat angles P-C4'-P energy: -6.700
tors. eta vs tors. theta energy: -6.543
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -105.133319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.162429 (E_RNA)
where:
Base-Base interactions energy: -67.480
where: short stacking energy: -25.070
Base-Backbone interact. energy: -0.792
local terms energy: -36.891066
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.576
flat angles P-C4'-P energy: -4.665
tors. eta vs tors. theta energy: -6.808
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: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -108.338527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.338527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.349322 (E_RNA)
where:
Base-Base interactions energy: -70.967
where: short stacking energy: -33.186
Base-Backbone interact. energy: -0.108
local terms energy: -37.274383
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -7.558
flat angles P-C4'-P energy: -4.779
tors. eta vs tors. theta energy: -9.021
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: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -101.967948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.967948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.986565 (E_RNA)
where:
Base-Base interactions energy: -66.703
where: short stacking energy: -26.607
Base-Backbone interact. energy: -1.311
local terms energy: -33.972721
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.919
flat angles P-C4'-P energy: -6.151
tors. eta vs tors. theta energy: -5.392
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: 7
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -104.147254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.147254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.326227 (E_RNA)
where:
Base-Base interactions energy: -67.509
where: short stacking energy: -25.402
Base-Backbone interact. energy: -0.401
local terms energy: -36.415867
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -4.835
flat angles P-C4'-P energy: -5.134
tors. eta vs tors. theta energy: -8.736
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: 6, replica: 9
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -98.182010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.182010 (E_RNA)
where:
Base-Base interactions energy: -66.336
where: short stacking energy: -27.902
Base-Backbone interact. energy: -1.073
local terms energy: -30.772798
where:
bonds (distance) C4'-P energy: -4.818
bonds (distance) P-C4' energy: -6.784
flat angles C4'-P-C4' energy: -6.387
flat angles P-C4'-P energy: -7.030
tors. eta vs tors. theta energy: -5.754
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -97.242646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.242646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.348752 (E_RNA)
where:
Base-Base interactions energy: -67.186
where: short stacking energy: -28.706
Base-Backbone interact. energy: -0.189
local terms energy: -29.974357
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -4.954
flat angles C4'-P-C4' energy: -7.582
flat angles P-C4'-P energy: -4.085
tors. eta vs tors. theta energy: -6.051
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: 8, replica: 10
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -99.233927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.233927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.254770 (E_RNA)
where:
Base-Base interactions energy: -65.017
where: short stacking energy: -29.896
Base-Backbone interact. energy: -0.029
local terms energy: -34.207830
where:
bonds (distance) C4'-P energy: -7.816
bonds (distance) P-C4' energy: -6.680
flat angles C4'-P-C4' energy: -8.888
flat angles P-C4'-P energy: -4.651
tors. eta vs tors. theta energy: -6.172
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: 9, replica: 2
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -88.941492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.941492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.024363 (E_RNA)
where:
Base-Base interactions energy: -62.337
where: short stacking energy: -22.781
Base-Backbone interact. energy: -0.552
local terms energy: -26.135413
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -5.953
flat angles C4'-P-C4' energy: -5.685
flat angles P-C4'-P energy: -3.221
tors. eta vs tors. theta energy: -3.990
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: 10, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -94.655024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.655024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.670948 (E_RNA)
where:
Base-Base interactions energy: -61.977
where: short stacking energy: -24.552
Base-Backbone interact. energy: -0.001
local terms energy: -32.693100
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.105
flat angles P-C4'-P energy: -4.407
tors. eta vs tors. theta energy: -6.150
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: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -107.954546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.954546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.954546 (E_RNA)
where:
Base-Base interactions energy: -69.038
where: short stacking energy: -28.313
Base-Backbone interact. energy: -2.137
local terms energy: -36.779265
where:
bonds (distance) C4'-P energy: -7.414
bonds (distance) P-C4' energy: -6.899
flat angles C4'-P-C4' energy: -5.580
flat angles P-C4'-P energy: -7.100
tors. eta vs tors. theta energy: -9.786
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -106.111253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.111253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.152960 (E_RNA)
where:
Base-Base interactions energy: -72.953
where: short stacking energy: -30.427
Base-Backbone interact. energy: -0.677
local terms energy: -32.522689
where:
bonds (distance) C4'-P energy: -8.523
bonds (distance) P-C4' energy: -7.764
flat angles C4'-P-C4' energy: -7.088
flat angles P-C4'-P energy: -4.197
tors. eta vs tors. theta energy: -4.951
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: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -106.514625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.514625 (E_RNA)
where:
Base-Base interactions energy: -67.699
where: short stacking energy: -28.265
Base-Backbone interact. energy: -0.442
local terms energy: -38.374194
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.712
flat angles P-C4'-P energy: -7.127
tors. eta vs tors. theta energy: -6.360
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -101.127828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.157167 (E_RNA)
where:
Base-Base interactions energy: -68.918
where: short stacking energy: -28.420
Base-Backbone interact. energy: -0.000
local terms energy: -32.239320
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -6.172
flat angles P-C4'-P energy: -4.655
tors. eta vs tors. theta energy: -6.857
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: 9
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -102.394796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.394796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.479294 (E_RNA)
where:
Base-Base interactions energy: -67.514
where: short stacking energy: -30.063
Base-Backbone interact. energy: -0.002
local terms energy: -34.962805
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -8.043
flat angles P-C4'-P energy: -5.595
tors. eta vs tors. theta energy: -7.891
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: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -104.046820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.046820 (E_RNA)
where:
Base-Base interactions energy: -69.078
where: short stacking energy: -28.748
Base-Backbone interact. energy: -0.104
local terms energy: -34.865376
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -8.104
flat angles P-C4'-P energy: -4.659
tors. eta vs tors. theta energy: -8.509
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: 7, replica: 10
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -99.456969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.456969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.476260 (E_RNA)
where:
Base-Base interactions energy: -64.300
where: short stacking energy: -25.773
Base-Backbone interact. energy: 0.703
local terms energy: -35.878793
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -7.157
flat angles P-C4'-P energy: -5.660
tors. eta vs tors. theta energy: -7.023
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: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -88.177933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.177933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.266123 (E_RNA)
where:
Base-Base interactions energy: -58.273
where: short stacking energy: -20.344
Base-Backbone interact. energy: -0.097
local terms energy: -29.895756
where:
bonds (distance) C4'-P energy: -7.046
bonds (distance) P-C4' energy: -6.354
flat angles C4'-P-C4' energy: -7.259
flat angles P-C4'-P energy: -4.596
tors. eta vs tors. theta energy: -4.641
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: 9, replica: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -94.735289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.804412 (E_RNA)
where:
Base-Base interactions energy: -70.271
where: short stacking energy: -25.189
Base-Backbone interact. energy: -0.063
local terms energy: -24.470006
where:
bonds (distance) C4'-P energy: -6.685
bonds (distance) P-C4' energy: -2.577
flat angles C4'-P-C4' energy: -6.785
flat angles P-C4'-P energy: -1.218
tors. eta vs tors. theta energy: -7.205
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: 2
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -89.451928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.451928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.555404 (E_RNA)
where:
Base-Base interactions energy: -58.427
where: short stacking energy: -22.141
Base-Backbone interact. energy: -0.865
local terms energy: -30.263299
where:
bonds (distance) C4'-P energy: -4.433
bonds (distance) P-C4' energy: -7.725
flat angles C4'-P-C4' energy: -6.441
flat angles P-C4'-P energy: -5.185
tors. eta vs tors. theta energy: -6.480
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: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -110.740771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.740771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.741120 (E_RNA)
where:
Base-Base interactions energy: -71.627
where: short stacking energy: -28.727
Base-Backbone interact. energy: -0.541
local terms energy: -38.573424
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -9.314
flat angles C4'-P-C4' energy: -9.204
flat angles P-C4'-P energy: -4.049
tors. eta vs tors. theta energy: -7.682
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -102.854633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.854633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.905305 (E_RNA)
where:
Base-Base interactions energy: -71.367
where: short stacking energy: -25.485
Base-Backbone interact. energy: -0.778
local terms energy: -30.759453
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -4.906
flat angles P-C4'-P energy: -4.460
tors. eta vs tors. theta energy: -5.771
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: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -104.089469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.092677 (E_RNA)
where:
Base-Base interactions energy: -73.692
where: short stacking energy: -32.337
Base-Backbone interact. energy: -0.244
local terms energy: -30.157284
where:
bonds (distance) C4'-P energy: -4.996
bonds (distance) P-C4' energy: -8.389
flat angles C4'-P-C4' energy: -5.094
flat angles P-C4'-P energy: -3.169
tors. eta vs tors. theta energy: -8.510
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: 9
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -104.778304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.778304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.778304 (E_RNA)
where:
Base-Base interactions energy: -68.104
where: short stacking energy: -28.966
Base-Backbone interact. energy: -1.519
local terms energy: -35.155103
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -6.330
flat angles P-C4'-P energy: -5.023
tors. eta vs tors. theta energy: -7.615
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -97.499276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.499276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.538973 (E_RNA)
where:
Base-Base interactions energy: -64.366
where: short stacking energy: -25.647
Base-Backbone interact. energy: -0.125
local terms energy: -33.047514
where:
bonds (distance) C4'-P energy: -6.533
bonds (distance) P-C4' energy: -7.827
flat angles C4'-P-C4' energy: -9.161
flat angles P-C4'-P energy: -5.333
tors. eta vs tors. theta energy: -4.193
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: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -99.522931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.543294 (E_RNA)
where:
Base-Base interactions energy: -64.126
where: short stacking energy: -26.856
Base-Backbone interact. energy: -1.703
local terms energy: -33.714149
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -8.861
flat angles C4'-P-C4' energy: -6.733
flat angles P-C4'-P energy: -4.263
tors. eta vs tors. theta energy: -6.794
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -94.633979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.633979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.633979 (E_RNA)
where:
Base-Base interactions energy: -59.991
where: short stacking energy: -22.116
Base-Backbone interact. energy: -0.533
local terms energy: -34.109305
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -8.181
flat angles C4'-P-C4' energy: -7.335
flat angles P-C4'-P energy: -5.971
tors. eta vs tors. theta energy: -4.689
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -99.195675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.319864 (E_RNA)
where:
Base-Base interactions energy: -69.479
where: short stacking energy: -34.528
Base-Backbone interact. energy: -0.000
local terms energy: -29.840732
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -5.759
flat angles C4'-P-C4' energy: -6.055
flat angles P-C4'-P energy: -3.439
tors. eta vs tors. theta energy: -7.885
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -89.370009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.459572 (E_RNA)
where:
Base-Base interactions energy: -59.740
where: short stacking energy: -19.796
Base-Backbone interact. energy: -0.091
local terms energy: -29.629032
where:
bonds (distance) C4'-P energy: -7.231
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -4.576
tors. eta vs tors. theta energy: -2.803
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: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -92.024328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.060446 (E_RNA)
where:
Base-Base interactions energy: -55.490
where: short stacking energy: -22.212
Base-Backbone interact. energy: -1.882
local terms energy: -34.688592
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -7.891
flat angles P-C4'-P energy: -6.236
tors. eta vs tors. theta energy: -3.329
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -105.632809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.632809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.672276 (E_RNA)
where:
Base-Base interactions energy: -67.095
where: short stacking energy: -28.455
Base-Backbone interact. energy: -2.099
local terms energy: -36.478480
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.497
flat angles P-C4'-P energy: -5.399
tors. eta vs tors. theta energy: -6.694
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: 6
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -104.086498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.142350 (E_RNA)
where:
Base-Base interactions energy: -65.479
where: short stacking energy: -26.292
Base-Backbone interact. energy: -0.092
local terms energy: -38.571020
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.938
flat angles P-C4'-P energy: -5.595
tors. eta vs tors. theta energy: -6.787
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -103.825903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.825903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.841553 (E_RNA)
where:
Base-Base interactions energy: -65.356
where: short stacking energy: -26.102
Base-Backbone interact. energy: -0.643
local terms energy: -37.843009
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -8.570
flat angles C4'-P-C4' energy: -8.814
flat angles P-C4'-P energy: -5.937
tors. eta vs tors. theta energy: -6.189
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: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -104.748874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.748874 (E_RNA)
where:
Base-Base interactions energy: -70.222
where: short stacking energy: -26.654
Base-Backbone interact. energy: -0.095
local terms energy: -34.431397
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -6.636
flat angles P-C4'-P energy: -6.262
tors. eta vs tors. theta energy: -6.000
Dist. restrs. and SS energy: 0.000 (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: 84
Temperature: 1.100000
Total energy: -103.708700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.829406 (E_RNA)
where:
Base-Base interactions energy: -66.354
where: short stacking energy: -27.756
Base-Backbone interact. energy: -0.000
local terms energy: -37.474785
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.173
flat angles P-C4'-P energy: -5.779
tors. eta vs tors. theta energy: -7.824
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: 6, replica: 4
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -101.810668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.810668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.900676 (E_RNA)
where:
Base-Base interactions energy: -63.426
where: short stacking energy: -28.965
Base-Backbone interact. energy: -1.234
local terms energy: -37.239933
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -9.824
flat angles C4'-P-C4' energy: -7.056
flat angles P-C4'-P energy: -3.862
tors. eta vs tors. theta energy: -7.676
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: 7, replica: 10
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -95.351242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.400362 (E_RNA)
where:
Base-Base interactions energy: -62.320
where: short stacking energy: -26.404
Base-Backbone interact. energy: -1.168
local terms energy: -31.912826
where:
bonds (distance) C4'-P energy: -6.593
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -4.167
flat angles P-C4'-P energy: -4.152
tors. eta vs tors. theta energy: -9.284
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: 84
Temperature: 1.250000
Total energy: -88.520828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.520828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.618825 (E_RNA)
where:
Base-Base interactions energy: -58.481
where: short stacking energy: -14.900
Base-Backbone interact. energy: -0.091
local terms energy: -30.046532
where:
bonds (distance) C4'-P energy: -5.844
bonds (distance) P-C4' energy: -8.246
flat angles C4'-P-C4' energy: -7.911
flat angles P-C4'-P energy: -3.033
tors. eta vs tors. theta energy: -5.012
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -95.725867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.725867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.769850 (E_RNA)
where:
Base-Base interactions energy: -67.983
where: short stacking energy: -26.757
Base-Backbone interact. energy: -0.084
local terms energy: -27.702702
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -4.821
flat angles C4'-P-C4' energy: -4.590
flat angles P-C4'-P energy: -3.610
tors. eta vs tors. theta energy: -6.277
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: 10, replica: 2
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -89.942868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.942868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.030780 (E_RNA)
where:
Base-Base interactions energy: -61.355
where: short stacking energy: -22.472
Base-Backbone interact. energy: -0.303
local terms energy: -28.373168
where:
bonds (distance) C4'-P energy: -6.168
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -4.558
flat angles P-C4'-P energy: -6.394
tors. eta vs tors. theta energy: -3.536
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: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -107.279157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.279157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.329801 (E_RNA)
where:
Base-Base interactions energy: -70.398
where: short stacking energy: -29.618
Base-Backbone interact. energy: -1.873
local terms energy: -35.059581
where:
bonds (distance) C4'-P energy: -8.250
bonds (distance) P-C4' energy: -7.470
flat angles C4'-P-C4' energy: -7.665
flat angles P-C4'-P energy: -3.932
tors. eta vs tors. theta energy: -7.742
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: 2, replica: 6
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -106.278360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.278360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.278360 (E_RNA)
where:
Base-Base interactions energy: -68.909
where: short stacking energy: -27.280
Base-Backbone interact. energy: -0.438
local terms energy: -36.931005
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.504
flat angles P-C4'-P energy: -5.268
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: 3, replica: 9
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -104.223094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.223094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.435328 (E_RNA)
where:
Base-Base interactions energy: -68.708
where: short stacking energy: -31.883
Base-Backbone interact. energy: -0.305
local terms energy: -35.422214
where:
bonds (distance) C4'-P energy: -7.017
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -6.376
flat angles P-C4'-P energy: -4.739
tors. eta vs tors. theta energy: -8.224
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -105.509165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.631126 (E_RNA)
where:
Base-Base interactions energy: -68.969
where: short stacking energy: -27.389
Base-Backbone interact. energy: -1.641
local terms energy: -35.021166
where:
bonds (distance) C4'-P energy: -4.052
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.601
flat angles P-C4'-P energy: -5.460
tors. eta vs tors. theta energy: -7.355
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: 5, replica: 1
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -107.665874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.740237 (E_RNA)
where:
Base-Base interactions energy: -69.729
where: short stacking energy: -28.579
Base-Backbone interact. energy: -1.256
local terms energy: -36.755336
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -9.106
flat angles C4'-P-C4' energy: -7.739
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -6.724
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: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -102.935027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.935027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.021738 (E_RNA)
where:
Base-Base interactions energy: -71.808
where: short stacking energy: -29.812
Base-Backbone interact. energy: -1.332
local terms energy: -29.881791
where:
bonds (distance) C4'-P energy: -6.442
bonds (distance) P-C4' energy: -6.978
flat angles C4'-P-C4' energy: -8.186
flat angles P-C4'-P energy: -1.516
tors. eta vs tors. theta energy: -6.760
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -95.946919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.183061 (E_RNA)
where:
Base-Base interactions energy: -62.889
where: short stacking energy: -27.582
Base-Backbone interact. energy: -1.361
local terms energy: -31.932383
where:
bonds (distance) C4'-P energy: -5.609
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -5.802
flat angles P-C4'-P energy: -5.034
tors. eta vs tors. theta energy: -6.164
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -100.605615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.605615 (E_RNA)
where:
Base-Base interactions energy: -66.497
where: short stacking energy: -27.118
Base-Backbone interact. energy: -0.001
local terms energy: -34.107788
where:
bonds (distance) C4'-P energy: -7.137
bonds (distance) P-C4' energy: -5.931
flat angles C4'-P-C4' energy: -9.236
flat angles P-C4'-P energy: -3.934
tors. eta vs tors. theta energy: -7.870
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -95.421405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.474536 (E_RNA)
where:
Base-Base interactions energy: -61.448
where: short stacking energy: -26.798
Base-Backbone interact. energy: 0.299
local terms energy: -34.325220
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.358
flat angles P-C4'-P energy: -5.962
tors. eta vs tors. theta energy: -5.438
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: 2
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -86.951947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.951947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.174749 (E_RNA)
where:
Base-Base interactions energy: -61.278
where: short stacking energy: -22.790
Base-Backbone interact. energy: -0.331
local terms energy: -25.566021
where:
bonds (distance) C4'-P energy: -3.617
bonds (distance) P-C4' energy: -7.674
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -3.917
tors. eta vs tors. theta energy: -4.413
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -108.223845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.249462 (E_RNA)
where:
Base-Base interactions energy: -71.172
where: short stacking energy: -26.829
Base-Backbone interact. energy: -0.185
local terms energy: -36.892228
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -6.745
flat angles P-C4'-P energy: -5.072
tors. eta vs tors. theta energy: -8.561
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: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -107.828962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.828962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.844942 (E_RNA)
where:
Base-Base interactions energy: -70.913
where: short stacking energy: -33.994
Base-Backbone interact. energy: -0.000
local terms energy: -36.931845
where:
bonds (distance) C4'-P energy: -8.565
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -7.809
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: -6.577
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -105.945939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.945939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.020838 (E_RNA)
where:
Base-Base interactions energy: -69.205
where: short stacking energy: -29.322
Base-Backbone interact. energy: -1.265
local terms energy: -35.550981
where:
bonds (distance) C4'-P energy: -7.845
bonds (distance) P-C4' energy: -6.445
flat angles C4'-P-C4' energy: -8.193
flat angles P-C4'-P energy: -6.547
tors. eta vs tors. theta energy: -6.521
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -105.700812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.739071 (E_RNA)
where:
Base-Base interactions energy: -71.093
where: short stacking energy: -28.788
Base-Backbone interact. energy: -1.163
local terms energy: -33.483663
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -8.392
flat angles C4'-P-C4' energy: -6.489
flat angles P-C4'-P energy: -3.906
tors. eta vs tors. theta energy: -7.427
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: 86
Temperature: 1.100000
Total energy: -101.628673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.742679 (E_RNA)
where:
Base-Base interactions energy: -66.542
where: short stacking energy: -26.942
Base-Backbone interact. energy: -0.151
local terms energy: -35.049868
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -7.049
flat angles P-C4'-P energy: -6.013
tors. eta vs tors. theta energy: -5.767
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -103.028638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.099813 (E_RNA)
where:
Base-Base interactions energy: -68.957
where: short stacking energy: -29.633
Base-Backbone interact. energy: -1.579
local terms energy: -32.563862
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -8.185
flat angles P-C4'-P energy: -4.467
tors. eta vs tors. theta energy: -6.868
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: 5
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -92.910187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.910187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.933470 (E_RNA)
where:
Base-Base interactions energy: -59.523
where: short stacking energy: -21.338
Base-Backbone interact. energy: -0.352
local terms energy: -33.057977
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -7.671
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -5.700
tors. eta vs tors. theta energy: -5.628
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: 4
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -91.716790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.716790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.989219 (E_RNA)
where:
Base-Base interactions energy: -60.225
where: short stacking energy: -27.843
Base-Backbone interact. energy: -0.022
local terms energy: -31.742232
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -7.029
flat angles P-C4'-P energy: -4.301
tors. eta vs tors. theta energy: -4.492
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -91.309686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.377450 (E_RNA)
where:
Base-Base interactions energy: -61.526
where: short stacking energy: -28.093
Base-Backbone interact. energy: -0.009
local terms energy: -29.842608
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -5.116
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -5.884
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: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -92.998731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.998731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.058314 (E_RNA)
where:
Base-Base interactions energy: -61.513
where: short stacking energy: -22.914
Base-Backbone interact. energy: -0.316
local terms energy: -31.229668
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -5.534
flat angles P-C4'-P energy: -4.704
tors. eta vs tors. theta energy: -6.259
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: 6
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -107.038290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.038290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.041943 (E_RNA)
where:
Base-Base interactions energy: -69.843
where: short stacking energy: -26.706
Base-Backbone interact. energy: -0.096
local terms energy: -37.103141
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -8.670
flat angles P-C4'-P energy: -3.205
tors. eta vs tors. theta energy: -9.566
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -106.551119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.551119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.564146 (E_RNA)
where:
Base-Base interactions energy: -70.439
where: short stacking energy: -29.468
Base-Backbone interact. energy: -0.948
local terms energy: -35.176682
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -6.487
flat angles C4'-P-C4' energy: -6.098
flat angles P-C4'-P energy: -6.273
tors. eta vs tors. theta energy: -8.768
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: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -103.458551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.612253 (E_RNA)
where:
Base-Base interactions energy: -69.803
where: short stacking energy: -29.025
Base-Backbone interact. energy: -0.468
local terms energy: -33.340674
where:
bonds (distance) C4'-P energy: -7.728
bonds (distance) P-C4' energy: -6.564
flat angles C4'-P-C4' energy: -6.382
flat angles P-C4'-P energy: -5.243
tors. eta vs tors. theta energy: -7.424
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -101.505971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.505971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.505971 (E_RNA)
where:
Base-Base interactions energy: -63.596
where: short stacking energy: -25.494
Base-Backbone interact. energy: -1.274
local terms energy: -36.636417
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -8.569
flat angles P-C4'-P energy: -5.872
tors. eta vs tors. theta energy: -6.151
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -102.729725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.848116 (E_RNA)
where:
Base-Base interactions energy: -66.329
where: short stacking energy: -25.025
Base-Backbone interact. energy: -1.231
local terms energy: -35.287384
where:
bonds (distance) C4'-P energy: -7.493
bonds (distance) P-C4' energy: -6.134
flat angles C4'-P-C4' energy: -8.215
flat angles P-C4'-P energy: -7.044
tors. eta vs tors. theta energy: -6.402
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -91.464706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.464706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.124968 (E_RNA)
where:
Base-Base interactions energy: -65.752
where: short stacking energy: -21.043
Base-Backbone interact. energy: -0.663
local terms energy: -25.709771
where:
bonds (distance) C4'-P energy: -3.746
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.477
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -1.858
Dist. restrs. and SS energy: 0.660 (S_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: 87
Temperature: 1.200000
Total energy: -90.367675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.367675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.379483 (E_RNA)
where:
Base-Base interactions energy: -60.429
where: short stacking energy: -21.765
Base-Backbone interact. energy: -0.044
local terms energy: -29.907058
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -7.956
flat angles P-C4'-P energy: -0.178
tors. eta vs tors. theta energy: -5.244
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: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -95.425256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.425256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.637847 (E_RNA)
where:
Base-Base interactions energy: -59.485
where: short stacking energy: -20.429
Base-Backbone interact. energy: -0.376
local terms energy: -35.777027
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -8.709
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: -5.407
Dist. restrs. and SS energy: 0.213 (S_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: 87
Temperature: 1.300000
Total energy: -86.138611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.138611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.182444 (E_RNA)
where:
Base-Base interactions energy: -57.695
where: short stacking energy: -20.677
Base-Backbone interact. energy: -0.561
local terms energy: -27.926649
where:
bonds (distance) C4'-P energy: -7.033
bonds (distance) P-C4' energy: -7.069
flat angles C4'-P-C4' energy: -4.379
flat angles P-C4'-P energy: -4.424
tors. eta vs tors. theta energy: -5.023
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: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -84.139855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.139855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.255974 (E_RNA)
where:
Base-Base interactions energy: -55.123
where: short stacking energy: -17.710
Base-Backbone interact. energy: -0.262
local terms energy: -28.870995
where:
bonds (distance) C4'-P energy: -5.634
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -4.800
flat angles P-C4'-P energy: -4.164
tors. eta vs tors. theta energy: -6.084
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: 1, replica: 9
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -111.601426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.601426 (E_RNA)
where:
Base-Base interactions energy: -74.057
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.876
local terms energy: -36.668251
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -8.915
flat angles C4'-P-C4' energy: -7.759
flat angles P-C4'-P energy: -5.168
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: -0.000 (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: 88
Temperature: 0.950000
Total energy: -108.506866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.506866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.519844 (E_RNA)
where:
Base-Base interactions energy: -69.619
where: short stacking energy: -29.122
Base-Backbone interact. energy: -1.537
local terms energy: -37.363932
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -6.339
flat angles P-C4'-P energy: -6.629
tors. eta vs tors. theta energy: -7.573
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: 1
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -108.187935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.187935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.203165 (E_RNA)
where:
Base-Base interactions energy: -72.940
where: short stacking energy: -29.093
Base-Backbone interact. energy: -0.615
local terms energy: -34.648790
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.049
flat angles P-C4'-P energy: -4.629
tors. eta vs tors. theta energy: -7.697
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -102.459572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.459572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.459572 (E_RNA)
where:
Base-Base interactions energy: -66.494
where: short stacking energy: -26.806
Base-Backbone interact. energy: -0.786
local terms energy: -35.180133
where:
bonds (distance) C4'-P energy: -6.938
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -8.623
flat angles P-C4'-P energy: -5.765
tors. eta vs tors. theta energy: -5.476
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -104.390107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.390107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.390107 (E_RNA)
where:
Base-Base interactions energy: -70.255
where: short stacking energy: -29.663
Base-Backbone interact. energy: -0.002
local terms energy: -34.133549
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -7.202
flat angles C4'-P-C4' energy: -7.528
flat angles P-C4'-P energy: -3.309
tors. eta vs tors. theta energy: -8.676
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: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -99.383610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.383610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.418580 (E_RNA)
where:
Base-Base interactions energy: -67.010
where: short stacking energy: -25.699
Base-Backbone interact. energy: -0.070
local terms energy: -32.338683
where:
bonds (distance) C4'-P energy: -4.736
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -8.211
flat angles P-C4'-P energy: -4.630
tors. eta vs tors. theta energy: -6.808
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: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -98.219534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.219534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.383601 (E_RNA)
where:
Base-Base interactions energy: -67.260
where: short stacking energy: -28.141
Base-Backbone interact. energy: -1.605
local terms energy: -29.517953
where:
bonds (distance) C4'-P energy: -4.685
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -4.857
flat angles P-C4'-P energy: -3.952
tors. eta vs tors. theta energy: -7.458
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: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -94.767309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.767309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.834039 (E_RNA)
where:
Base-Base interactions energy: -60.613
where: short stacking energy: -21.101
Base-Backbone interact. energy: -0.021
local terms energy: -34.199396
where:
bonds (distance) C4'-P energy: -6.014
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.286
flat angles P-C4'-P energy: -5.225
tors. eta vs tors. theta energy: -6.122
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: 3
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -102.682575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.682575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.714696 (E_RNA)
where:
Base-Base interactions energy: -67.174
where: short stacking energy: -26.441
Base-Backbone interact. energy: -0.030
local terms energy: -35.510587
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -8.086
flat angles P-C4'-P energy: -2.653
tors. eta vs tors. theta energy: -8.147
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: 88
Temperature: 1.350000
Total energy: -91.143720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.196285 (E_RNA)
where:
Base-Base interactions energy: -57.657
where: short stacking energy: -19.515
Base-Backbone interact. energy: -1.042
local terms energy: -32.497201
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.131
flat angles P-C4'-P energy: -3.034
tors. eta vs tors. theta energy: -5.726
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: 1, replica: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -107.602491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.602491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.646801 (E_RNA)
where:
Base-Base interactions energy: -70.780
where: short stacking energy: -26.296
Base-Backbone interact. energy: -0.462
local terms energy: -36.404252
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -9.302
flat angles C4'-P-C4' energy: -5.690
flat angles P-C4'-P energy: -6.398
tors. eta vs tors. theta energy: -7.214
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: 89
Temperature: 0.950000
Total energy: -108.025732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.025732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.025732 (E_RNA)
where:
Base-Base interactions energy: -72.805
where: short stacking energy: -29.657
Base-Backbone interact. energy: -1.418
local terms energy: -33.802462
where:
bonds (distance) C4'-P energy: -6.085
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -6.677
flat angles P-C4'-P energy: -5.591
tors. eta vs tors. theta energy: -8.094
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -104.160412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.160412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.196628 (E_RNA)
where:
Base-Base interactions energy: -68.657
where: short stacking energy: -25.969
Base-Backbone interact. energy: -1.145
local terms energy: -34.395399
where:
bonds (distance) C4'-P energy: -7.029
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -8.000
flat angles P-C4'-P energy: -6.375
tors. eta vs tors. theta energy: -6.159
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: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -101.160166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.160166 (E_RNA)
where:
Base-Base interactions energy: -68.284
where: short stacking energy: -23.669
Base-Backbone interact. energy: -0.986
local terms energy: -31.890197
where:
bonds (distance) C4'-P energy: -5.642
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -4.412
flat angles P-C4'-P energy: -7.235
tors. eta vs tors. theta energy: -6.623
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -102.694775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.758776 (E_RNA)
where:
Base-Base interactions energy: -65.975
where: short stacking energy: -29.367
Base-Backbone interact. energy: -0.005
local terms energy: -36.779124
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -6.907
flat angles C4'-P-C4' energy: -8.686
flat angles P-C4'-P energy: -3.824
tors. eta vs tors. theta energy: -9.364
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: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -95.665931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.665931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.665931 (E_RNA)
where:
Base-Base interactions energy: -66.069
where: short stacking energy: -30.389
Base-Backbone interact. energy: -0.783
local terms energy: -28.814169
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -6.192
flat angles C4'-P-C4' energy: -7.006
flat angles P-C4'-P energy: -2.728
tors. eta vs tors. theta energy: -7.394
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -98.083011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.083011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.083011 (E_RNA)
where:
Base-Base interactions energy: -67.351
where: short stacking energy: -27.526
Base-Backbone interact. energy: -0.006
local terms energy: -30.726177
where:
bonds (distance) C4'-P energy: -3.791
bonds (distance) P-C4' energy: -8.052
flat angles C4'-P-C4' energy: -6.944
flat angles P-C4'-P energy: -5.828
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: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -94.389986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.389986 (E_RNA)
where:
Base-Base interactions energy: -64.088
where: short stacking energy: -25.637
Base-Backbone interact. energy: -0.069
local terms energy: -30.232259
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -7.575
flat angles C4'-P-C4' energy: -6.290
flat angles P-C4'-P energy: -4.131
tors. eta vs tors. theta energy: -5.626
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -89.943100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.147228 (E_RNA)
where:
Base-Base interactions energy: -56.991
where: short stacking energy: -19.140
Base-Backbone interact. energy: -1.260
local terms energy: -31.896439
where:
bonds (distance) C4'-P energy: -6.550
bonds (distance) P-C4' energy: -5.318
flat angles C4'-P-C4' energy: -8.595
flat angles P-C4'-P energy: -5.720
tors. eta vs tors. theta energy: -5.714
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: 10, replica: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -88.434289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.480592 (E_RNA)
where:
Base-Base interactions energy: -59.964
where: short stacking energy: -20.999
Base-Backbone interact. energy: -0.975
local terms energy: -27.541139
where:
bonds (distance) C4'-P energy: -5.982
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -3.480
flat angles P-C4'-P energy: -1.996
tors. eta vs tors. theta energy: -7.440
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: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -109.090007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.090007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.118742 (E_RNA)
where:
Base-Base interactions energy: -70.543
where: short stacking energy: -27.975
Base-Backbone interact. energy: -1.442
local terms energy: -37.133178
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -7.595
flat angles P-C4'-P energy: -5.916
tors. eta vs tors. theta energy: -6.938
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: 2, replica: 9
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -108.280111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.280111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.280111 (E_RNA)
where:
Base-Base interactions energy: -72.184
where: short stacking energy: -30.208
Base-Backbone interact. energy: -0.360
local terms energy: -35.735938
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -7.505
flat angles P-C4'-P energy: -4.379
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -99.459013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.490254 (E_RNA)
where:
Base-Base interactions energy: -64.178
where: short stacking energy: -24.405
Base-Backbone interact. energy: -1.052
local terms energy: -34.260394
where:
bonds (distance) C4'-P energy: -5.245
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -7.711
flat angles P-C4'-P energy: -6.150
tors. eta vs tors. theta energy: -6.297
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -98.496897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.496897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.498656 (E_RNA)
where:
Base-Base interactions energy: -65.262
where: short stacking energy: -27.297
Base-Backbone interact. energy: -1.046
local terms energy: -32.190133
where:
bonds (distance) C4'-P energy: -4.160
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -4.767
flat angles P-C4'-P energy: -7.283
tors. eta vs tors. theta energy: -7.551
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: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -100.584638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.653166 (E_RNA)
where:
Base-Base interactions energy: -66.880
where: short stacking energy: -32.185
Base-Backbone interact. energy: -0.502
local terms energy: -33.270730
where:
bonds (distance) C4'-P energy: -4.637
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -8.584
flat angles P-C4'-P energy: -7.026
tors. eta vs tors. theta energy: -5.662
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: 8
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -101.572207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.572207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.583909 (E_RNA)
where:
Base-Base interactions energy: -72.295
where: short stacking energy: -31.868
Base-Backbone interact. energy: -0.416
local terms energy: -28.873302
where:
bonds (distance) C4'-P energy: -6.164
bonds (distance) P-C4' energy: -5.650
flat angles C4'-P-C4' energy: -7.404
flat angles P-C4'-P energy: -2.470
tors. eta vs tors. theta energy: -7.186
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -99.705796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.705796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.729521 (E_RNA)
where:
Base-Base interactions energy: -65.297
where: short stacking energy: -28.411
Base-Backbone interact. energy: -0.680
local terms energy: -33.752772
where:
bonds (distance) C4'-P energy: -5.418
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.991
flat angles P-C4'-P energy: -2.737
tors. eta vs tors. theta energy: -8.523
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: 7
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -92.550394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.550394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.634398 (E_RNA)
where:
Base-Base interactions energy: -65.391
where: short stacking energy: -25.216
Base-Backbone interact. energy: -0.054
local terms energy: -27.189181
where:
bonds (distance) C4'-P energy: -4.719
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -6.204
flat angles P-C4'-P energy: -1.718
tors. eta vs tors. theta energy: -5.665
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: 3
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -86.696507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.696507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.886387 (E_RNA)
where:
Base-Base interactions energy: -50.519
where: short stacking energy: -23.965
Base-Backbone interact. energy: -0.886
local terms energy: -35.481596
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -5.597
flat angles P-C4'-P energy: -5.694
tors. eta vs tors. theta energy: -7.437
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: 10, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -87.782376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.782376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.867058 (E_RNA)
where:
Base-Base interactions energy: -61.382
where: short stacking energy: -22.745
Base-Backbone interact. energy: -0.012
local terms energy: -26.473291
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -5.314
flat angles C4'-P-C4' energy: -7.486
flat angles P-C4'-P energy: -2.565
tors. eta vs tors. theta energy: -3.334
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: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -107.244037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.264274 (E_RNA)
where:
Base-Base interactions energy: -72.872
where: short stacking energy: -28.422
Base-Backbone interact. energy: -1.521
local terms energy: -32.871583
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -6.802
flat angles C4'-P-C4' energy: -5.530
flat angles P-C4'-P energy: -5.602
tors. eta vs tors. theta energy: -6.203
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -104.538969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.538969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.538969 (E_RNA)
where:
Base-Base interactions energy: -65.890
where: short stacking energy: -28.254
Base-Backbone interact. energy: -0.005
local terms energy: -38.643623
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -9.172
flat angles P-C4'-P energy: -5.184
tors. eta vs tors. theta energy: -6.875
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -103.590126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.590126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.597446 (E_RNA)
where:
Base-Base interactions energy: -69.622
where: short stacking energy: -29.527
Base-Backbone interact. energy: -0.945
local terms energy: -33.030545
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -7.559
flat angles C4'-P-C4' energy: -5.700
flat angles P-C4'-P energy: -4.912
tors. eta vs tors. theta energy: -7.040
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -108.821241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.821241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.821241 (E_RNA)
where:
Base-Base interactions energy: -70.515
where: short stacking energy: -30.714
Base-Backbone interact. energy: -1.310
local terms energy: -36.996729
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.011
flat angles P-C4'-P energy: -4.345
tors. eta vs tors. theta energy: -9.215
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -102.064686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.096311 (E_RNA)
where:
Base-Base interactions energy: -65.980
where: short stacking energy: -23.453
Base-Backbone interact. energy: -0.873
local terms energy: -35.243163
where:
bonds (distance) C4'-P energy: -6.565
bonds (distance) P-C4' energy: -8.361
flat angles C4'-P-C4' energy: -8.171
flat angles P-C4'-P energy: -3.119
tors. eta vs tors. theta energy: -9.027
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -99.372539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.428821 (E_RNA)
where:
Base-Base interactions energy: -66.009
where: short stacking energy: -25.053
Base-Backbone interact. energy: 0.152
local terms energy: -33.572638
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -7.039
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -5.664
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: 7, replica: 8
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -102.358821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.358821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.408936 (E_RNA)
where:
Base-Base interactions energy: -68.517
where: short stacking energy: -29.101
Base-Backbone interact. energy: -0.000
local terms energy: -33.891462
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -7.016
flat angles C4'-P-C4' energy: -8.038
flat angles P-C4'-P energy: -3.914
tors. eta vs tors. theta energy: -7.008
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: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -98.150795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.304691 (E_RNA)
where:
Base-Base interactions energy: -65.078
where: short stacking energy: -25.531
Base-Backbone interact. energy: -1.448
local terms energy: -31.778377
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.071
flat angles P-C4'-P energy: -3.358
tors. eta vs tors. theta energy: -6.278
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -95.423975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.573807 (E_RNA)
where:
Base-Base interactions energy: -61.514
where: short stacking energy: -28.946
Base-Backbone interact. energy: -0.499
local terms energy: -33.560580
where:
bonds (distance) C4'-P energy: -7.330
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -6.137
flat angles P-C4'-P energy: -5.503
tors. eta vs tors. theta energy: -6.729
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -86.188202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.188202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.221142 (E_RNA)
where:
Base-Base interactions energy: -60.069
where: short stacking energy: -23.205
Base-Backbone interact. energy: -0.672
local terms energy: -25.479895
where:
bonds (distance) C4'-P energy: -4.542
bonds (distance) P-C4' energy: -6.790
flat angles C4'-P-C4' energy: -4.592
flat angles P-C4'-P energy: -3.869
tors. eta vs tors. theta energy: -5.688
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: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -106.578659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.578659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.667251 (E_RNA)
where:
Base-Base interactions energy: -66.979
where: short stacking energy: -27.735
Base-Backbone interact. energy: -0.048
local terms energy: -39.640421
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -8.804
flat angles P-C4'-P energy: -3.847
tors. eta vs tors. theta energy: -8.949
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: 5
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -108.851708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.851708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.853302 (E_RNA)
where:
Base-Base interactions energy: -73.156
where: short stacking energy: -29.427
Base-Backbone interact. energy: -0.083
local terms energy: -35.614359
where:
bonds (distance) C4'-P energy: -9.028
bonds (distance) P-C4' energy: -7.857
flat angles C4'-P-C4' energy: -6.910
flat angles P-C4'-P energy: -3.080
tors. eta vs tors. theta energy: -8.739
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: 2
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -101.606104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.610816 (E_RNA)
where:
Base-Base interactions energy: -66.063
where: short stacking energy: -33.874
Base-Backbone interact. energy: -0.007
local terms energy: -35.541327
where:
bonds (distance) C4'-P energy: -7.082
bonds (distance) P-C4' energy: -6.350
flat angles C4'-P-C4' energy: -7.204
flat angles P-C4'-P energy: -6.682
tors. eta vs tors. theta energy: -8.223
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -102.677371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.677371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.828050 (E_RNA)
where:
Base-Base interactions energy: -70.007
where: short stacking energy: -30.735
Base-Backbone interact. energy: -0.162
local terms energy: -32.658817
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -5.836
flat angles C4'-P-C4' energy: -6.744
flat angles P-C4'-P energy: -4.688
tors. eta vs tors. theta energy: -8.150
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: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -100.826465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.867023 (E_RNA)
where:
Base-Base interactions energy: -67.475
where: short stacking energy: -26.698
Base-Backbone interact. energy: -1.068
local terms energy: -32.323791
where:
bonds (distance) C4'-P energy: -6.640
bonds (distance) P-C4' energy: -6.016
flat angles C4'-P-C4' energy: -8.493
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -5.960
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: 6, replica: 10
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -97.091926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.091926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.091926 (E_RNA)
where:
Base-Base interactions energy: -67.711
where: short stacking energy: -26.765
Base-Backbone interact. energy: -0.431
local terms energy: -28.949772
where:
bonds (distance) C4'-P energy: -7.716
bonds (distance) P-C4' energy: -5.339
flat angles C4'-P-C4' energy: -6.011
flat angles P-C4'-P energy: -4.690
tors. eta vs tors. theta energy: -5.193
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -96.944338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.944338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.944338 (E_RNA)
where:
Base-Base interactions energy: -64.366
where: short stacking energy: -24.394
Base-Backbone interact. energy: -0.074
local terms energy: -32.504042
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -6.641
flat angles P-C4'-P energy: -1.649
tors. eta vs tors. theta energy: -8.290
Dist. restrs. and SS energy: -0.000 (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: 92
Temperature: 1.250000
Total energy: -95.235589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.235589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.370110 (E_RNA)
where:
Base-Base interactions energy: -60.572
where: short stacking energy: -21.094
Base-Backbone interact. energy: -0.021
local terms energy: -34.776198
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -8.890
flat angles C4'-P-C4' energy: -8.979
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: -4.461
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -93.199456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.199456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.297121 (E_RNA)
where:
Base-Base interactions energy: -60.187
where: short stacking energy: -24.380
Base-Backbone interact. energy: -0.030
local terms energy: -33.079939
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.618
flat angles C4'-P-C4' energy: -7.546
flat angles P-C4'-P energy: -5.200
tors. eta vs tors. theta energy: -4.390
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: 10, replica: 7
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -86.529589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.594573 (E_RNA)
where:
Base-Base interactions energy: -58.568
where: short stacking energy: -22.746
Base-Backbone interact. energy: 0.084
local terms energy: -28.111018
where:
bonds (distance) C4'-P energy: -2.182
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.939
flat angles P-C4'-P energy: -4.706
tors. eta vs tors. theta energy: -5.389
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: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -108.262273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.262273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.322033 (E_RNA)
where:
Base-Base interactions energy: -71.774
where: short stacking energy: -29.040
Base-Backbone interact. energy: -1.789
local terms energy: -34.759275
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.962
flat angles P-C4'-P energy: -4.508
tors. eta vs tors. theta energy: -8.486
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -105.101881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.103448 (E_RNA)
where:
Base-Base interactions energy: -73.281
where: short stacking energy: -30.663
Base-Backbone interact. energy: -0.004
local terms energy: -31.818500
where:
bonds (distance) C4'-P energy: -7.037
bonds (distance) P-C4' energy: -7.425
flat angles C4'-P-C4' energy: -7.353
flat angles P-C4'-P energy: -6.370
tors. eta vs tors. theta energy: -3.633
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -106.024866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.024866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.025848 (E_RNA)
where:
Base-Base interactions energy: -70.425
where: short stacking energy: -31.043
Base-Backbone interact. energy: -0.012
local terms energy: -35.588142
where:
bonds (distance) C4'-P energy: -7.423
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -6.781
flat angles P-C4'-P energy: -4.547
tors. eta vs tors. theta energy: -8.438
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: 93
Temperature: 1.050000
Total energy: -105.430870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.430870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.430870 (E_RNA)
where:
Base-Base interactions energy: -69.511
where: short stacking energy: -27.838
Base-Backbone interact. energy: -0.084
local terms energy: -35.835962
where:
bonds (distance) C4'-P energy: -6.549
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -7.496
flat angles P-C4'-P energy: -4.988
tors. eta vs tors. theta energy: -9.216
Dist. restrs. and SS energy: 0.000 (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: 93
Temperature: 1.100000
Total energy: -100.638741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.638741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.673537 (E_RNA)
where:
Base-Base interactions energy: -63.201
where: short stacking energy: -27.266
Base-Backbone interact. energy: -1.277
local terms energy: -36.195295
where:
bonds (distance) C4'-P energy: -7.908
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.348
flat angles P-C4'-P energy: -5.271
tors. eta vs tors. theta energy: -6.084
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -99.648243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.648243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.692724 (E_RNA)
where:
Base-Base interactions energy: -67.249
where: short stacking energy: -27.524
Base-Backbone interact. energy: -1.036
local terms energy: -31.407745
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -4.836
flat angles C4'-P-C4' energy: -6.025
flat angles P-C4'-P energy: -5.364
tors. eta vs tors. theta energy: -7.905
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: 10
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -102.606718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.606718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.607176 (E_RNA)
where:
Base-Base interactions energy: -66.285
where: short stacking energy: -29.443
Base-Backbone interact. energy: -1.398
local terms energy: -34.923970
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -6.277
flat angles P-C4'-P energy: -5.849
tors. eta vs tors. theta energy: -7.359
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -89.876393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.876393 (E_RNA)
where:
Base-Base interactions energy: -61.962
where: short stacking energy: -23.081
Base-Backbone interact. energy: 1.146
local terms energy: -29.060154
where:
bonds (distance) C4'-P energy: -5.846
bonds (distance) P-C4' energy: -6.159
flat angles C4'-P-C4' energy: -6.968
flat angles P-C4'-P energy: -4.116
tors. eta vs tors. theta energy: -5.971
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -89.420348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.420348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.420348 (E_RNA)
where:
Base-Base interactions energy: -59.895
where: short stacking energy: -27.018
Base-Backbone interact. energy: -0.000
local terms energy: -29.524689
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -5.924
flat angles P-C4'-P energy: -3.253
tors. eta vs tors. theta energy: -7.265
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -90.834428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.045194 (E_RNA)
where:
Base-Base interactions energy: -64.211
where: short stacking energy: -25.251
Base-Backbone interact. energy: -0.477
local terms energy: -26.357592
where:
bonds (distance) C4'-P energy: -6.469
bonds (distance) P-C4' energy: -8.507
flat angles C4'-P-C4' energy: -4.681
flat angles P-C4'-P energy: -0.975
tors. eta vs tors. theta energy: -5.726
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -109.157475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.157475 (E_RNA)
where:
Base-Base interactions energy: -72.243
where: short stacking energy: -28.105
Base-Backbone interact. energy: -1.536
local terms energy: -35.378494
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -7.434
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -5.332
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -105.419722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.419722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.583386 (E_RNA)
where:
Base-Base interactions energy: -68.406
where: short stacking energy: -26.828
Base-Backbone interact. energy: -1.237
local terms energy: -35.941315
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.570
flat angles C4'-P-C4' energy: -6.564
flat angles P-C4'-P energy: -6.447
tors. eta vs tors. theta energy: -6.321
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -101.325216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.694504 (E_RNA)
where:
Base-Base interactions energy: -66.379
where: short stacking energy: -27.239
Base-Backbone interact. energy: -2.102
local terms energy: -33.213385
where:
bonds (distance) C4'-P energy: -7.187
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -7.479
flat angles P-C4'-P energy: -6.084
tors. eta vs tors. theta energy: -5.166
Dist. restrs. and SS energy: 0.369 (S_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: 94
Temperature: 1.050000
Total energy: -105.080543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.122019 (E_RNA)
where:
Base-Base interactions energy: -71.101
where: short stacking energy: -29.008
Base-Backbone interact. energy: -0.498
local terms energy: -33.523108
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -6.862
flat angles P-C4'-P energy: -4.705
tors. eta vs tors. theta energy: -7.688
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: 9
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -102.066425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.066425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.096624 (E_RNA)
where:
Base-Base interactions energy: -68.572
where: short stacking energy: -26.037
Base-Backbone interact. energy: -0.384
local terms energy: -33.141402
where:
bonds (distance) C4'-P energy: -8.581
bonds (distance) P-C4' energy: -5.685
flat angles C4'-P-C4' energy: -7.604
flat angles P-C4'-P energy: -3.793
tors. eta vs tors. theta energy: -7.478
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -103.804931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.804931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.827269 (E_RNA)
where:
Base-Base interactions energy: -64.129
where: short stacking energy: -27.118
Base-Backbone interact. energy: -0.359
local terms energy: -39.339485
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.610
flat angles P-C4'-P energy: -4.890
tors. eta vs tors. theta energy: -9.793
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -103.551631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.551631 (E_RNA)
where:
Base-Base interactions energy: -73.294
where: short stacking energy: -30.428
Base-Backbone interact. energy: -0.002
local terms energy: -30.256241
where:
bonds (distance) C4'-P energy: -6.736
bonds (distance) P-C4' energy: -6.364
flat angles C4'-P-C4' energy: -6.543
flat angles P-C4'-P energy: -3.722
tors. eta vs tors. theta energy: -6.891
Dist. restrs. and SS energy: -0.000 (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: 94
Temperature: 1.250000
Total energy: -101.321652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.330382 (E_RNA)
where:
Base-Base interactions energy: -66.225
where: short stacking energy: -24.772
Base-Backbone interact. energy: -0.325
local terms energy: -34.780309
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -7.647
flat angles P-C4'-P energy: -3.460
tors. eta vs tors. theta energy: -7.942
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: 9, replica: 7
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -92.813651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.813651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.920311 (E_RNA)
where:
Base-Base interactions energy: -59.260
where: short stacking energy: -26.934
Base-Backbone interact. energy: -1.795
local terms energy: -31.864575
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -6.738
flat angles C4'-P-C4' energy: -4.919
flat angles P-C4'-P energy: -4.618
tors. eta vs tors. theta energy: -8.001
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: 10, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -86.674154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.674154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.692192 (E_RNA)
where:
Base-Base interactions energy: -59.821
where: short stacking energy: -20.835
Base-Backbone interact. energy: 0.295
local terms energy: -27.166131
where:
bonds (distance) C4'-P energy: -5.891
bonds (distance) P-C4' energy: -6.801
flat angles C4'-P-C4' energy: -5.455
flat angles P-C4'-P energy: -3.630
tors. eta vs tors. theta energy: -5.389
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -109.073467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.073467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.279381 (E_RNA)
where:
Base-Base interactions energy: -72.781
where: short stacking energy: -31.517
Base-Backbone interact. energy: -0.033
local terms energy: -36.465232
where:
bonds (distance) C4'-P energy: -7.730
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -4.845
flat angles P-C4'-P energy: -6.558
tors. eta vs tors. theta energy: -8.692
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: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -107.273056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.273056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.273056 (E_RNA)
where:
Base-Base interactions energy: -69.986
where: short stacking energy: -29.087
Base-Backbone interact. energy: -1.019
local terms energy: -36.267258
where:
bonds (distance) C4'-P energy: -8.006
bonds (distance) P-C4' energy: -7.757
flat angles C4'-P-C4' energy: -6.877
flat angles P-C4'-P energy: -4.579
tors. eta vs tors. theta energy: -9.049
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -107.061797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.221348 (E_RNA)
where:
Base-Base interactions energy: -70.573
where: short stacking energy: -27.541
Base-Backbone interact. energy: -1.593
local terms energy: -35.055349
where:
bonds (distance) C4'-P energy: -5.960
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.415
flat angles P-C4'-P energy: -4.108
tors. eta vs tors. theta energy: -8.484
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: 4, replica: 9
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -104.899742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.899742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.043384 (E_RNA)
where:
Base-Base interactions energy: -68.477
where: short stacking energy: -29.153
Base-Backbone interact. energy: -1.453
local terms energy: -35.112983
where:
bonds (distance) C4'-P energy: -6.466
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.882
flat angles P-C4'-P energy: -5.251
tors. eta vs tors. theta energy: -7.113
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -101.704720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.704720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.759690 (E_RNA)
where:
Base-Base interactions energy: -64.213
where: short stacking energy: -30.675
Base-Backbone interact. energy: -1.613
local terms energy: -35.933584
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -7.332
flat angles P-C4'-P energy: -5.364
tors. eta vs tors. theta energy: -6.852
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: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -96.863447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.863447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.904451 (E_RNA)
where:
Base-Base interactions energy: -62.348
where: short stacking energy: -29.439
Base-Backbone interact. energy: -0.006
local terms energy: -34.551365
where:
bonds (distance) C4'-P energy: -7.159
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.434
flat angles P-C4'-P energy: -5.913
tors. eta vs tors. theta energy: -7.396
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: 3
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -99.861595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.861595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.861595 (E_RNA)
where:
Base-Base interactions energy: -63.098
where: short stacking energy: -29.615
Base-Backbone interact. energy: -0.002
local terms energy: -36.761441
where:
bonds (distance) C4'-P energy: -7.968
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -8.900
flat angles P-C4'-P energy: -3.778
tors. eta vs tors. theta energy: -7.951
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -96.115837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.252679 (E_RNA)
where:
Base-Base interactions energy: -59.048
where: short stacking energy: -19.580
Base-Backbone interact. energy: -0.460
local terms energy: -36.744176
where:
bonds (distance) C4'-P energy: -8.296
bonds (distance) P-C4' energy: -6.226
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -5.357
tors. eta vs tors. theta energy: -8.380
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: 9, replica: 10
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -97.292197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.292197 (E_RNA)
where:
Base-Base interactions energy: -69.362
where: short stacking energy: -28.556
Base-Backbone interact. energy: -0.362
local terms energy: -27.568206
where:
bonds (distance) C4'-P energy: -4.664
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -3.518
flat angles P-C4'-P energy: -5.144
tors. eta vs tors. theta energy: -6.304
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -83.282678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.282678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.468896 (E_RNA)
where:
Base-Base interactions energy: -53.992
where: short stacking energy: -19.948
Base-Backbone interact. energy: 1.642
local terms energy: -31.118402
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.167
flat angles P-C4'-P energy: -4.014
tors. eta vs tors. theta energy: -5.778
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: 1, replica: 6
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -103.655641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.655641 (E_RNA)
where:
Base-Base interactions energy: -66.604
where: short stacking energy: -28.195
Base-Backbone interact. energy: -0.073
local terms energy: -36.978642
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.717
flat angles P-C4'-P energy: -5.091
tors. eta vs tors. theta energy: -6.902
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -108.498104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.498104 (E_RNA)
where:
Base-Base interactions energy: -70.656
where: short stacking energy: -29.121
Base-Backbone interact. energy: -2.251
local terms energy: -35.591464
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -7.766
flat angles C4'-P-C4' energy: -6.777
flat angles P-C4'-P energy: -4.618
tors. eta vs tors. theta energy: -9.252
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -101.349746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.349746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.609102 (E_RNA)
where:
Base-Base interactions energy: -66.715
where: short stacking energy: -27.742
Base-Backbone interact. energy: -1.065
local terms energy: -33.828938
where:
bonds (distance) C4'-P energy: -7.340
bonds (distance) P-C4' energy: -7.047
flat angles C4'-P-C4' energy: -7.597
flat angles P-C4'-P energy: -5.030
tors. eta vs tors. theta energy: -6.814
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -105.319469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.319469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.351635 (E_RNA)
where:
Base-Base interactions energy: -73.117
where: short stacking energy: -30.294
Base-Backbone interact. energy: -0.711
local terms energy: -31.524426
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -6.177
flat angles C4'-P-C4' energy: -5.193
flat angles P-C4'-P energy: -5.537
tors. eta vs tors. theta energy: -7.037
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: 5, replica: 4
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -106.974242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.974242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.974371 (E_RNA)
where:
Base-Base interactions energy: -70.431
where: short stacking energy: -27.336
Base-Backbone interact. energy: -0.317
local terms energy: -36.226500
where:
bonds (distance) C4'-P energy: -7.539
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -5.873
flat angles P-C4'-P energy: -5.430
tors. eta vs tors. theta energy: -8.998
Dist. restrs. and SS energy: 0.000 (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: 96
Temperature: 1.150000
Total energy: -104.943051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.943051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.956061 (E_RNA)
where:
Base-Base interactions energy: -72.518
where: short stacking energy: -31.714
Base-Backbone interact. energy: -0.616
local terms energy: -31.822326
where:
bonds (distance) C4'-P energy: -6.656
bonds (distance) P-C4' energy: -8.125
flat angles C4'-P-C4' energy: -5.333
flat angles P-C4'-P energy: -3.066
tors. eta vs tors. theta energy: -8.642
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: 7
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -98.860551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.860551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.860551 (E_RNA)
where:
Base-Base interactions energy: -69.090
where: short stacking energy: -25.112
Base-Backbone interact. energy: -1.051
local terms energy: -28.720318
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -4.851
flat angles P-C4'-P energy: -1.964
tors. eta vs tors. theta energy: -6.973
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -102.032742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.100688 (E_RNA)
where:
Base-Base interactions energy: -70.631
where: short stacking energy: -27.883
Base-Backbone interact. energy: -0.030
local terms energy: -31.439611
where:
bonds (distance) C4'-P energy: -4.222
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -5.766
flat angles P-C4'-P energy: -4.052
tors. eta vs tors. theta energy: -9.000
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: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -89.174698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.284646 (E_RNA)
where:
Base-Base interactions energy: -58.904
where: short stacking energy: -26.772
Base-Backbone interact. energy: -0.422
local terms energy: -29.957845
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -4.276
flat angles C4'-P-C4' energy: -7.806
flat angles P-C4'-P energy: -3.343
tors. eta vs tors. theta energy: -5.914
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -95.397216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.397216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.397216 (E_RNA)
where:
Base-Base interactions energy: -59.996
where: short stacking energy: -23.394
Base-Backbone interact. energy: -1.011
local terms energy: -34.391098
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -7.753
flat angles P-C4'-P energy: -4.212
tors. eta vs tors. theta energy: -5.584
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -107.016882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.016882 (E_RNA)
where:
Base-Base interactions energy: -71.340
where: short stacking energy: -30.069
Base-Backbone interact. energy: -0.895
local terms energy: -34.781619
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.927
flat angles P-C4'-P energy: -4.445
tors. eta vs tors. theta energy: -6.280
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -105.873275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.873275 (E_RNA)
where:
Base-Base interactions energy: -66.933
where: short stacking energy: -25.119
Base-Backbone interact. energy: -2.110
local terms energy: -36.830575
where:
bonds (distance) C4'-P energy: -5.580
bonds (distance) P-C4' energy: -9.571
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -7.897
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: 3, replica: 9
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -104.729200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.729200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.790684 (E_RNA)
where:
Base-Base interactions energy: -68.072
where: short stacking energy: -33.811
Base-Backbone interact. energy: -0.016
local terms energy: -36.702769
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.248
flat angles P-C4'-P energy: -4.863
tors. eta vs tors. theta energy: -7.366
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -104.703118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.703118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.001223 (E_RNA)
where:
Base-Base interactions energy: -67.816
where: short stacking energy: -30.377
Base-Backbone interact. energy: -0.008
local terms energy: -37.176712
where:
bonds (distance) C4'-P energy: -7.266
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.556
flat angles P-C4'-P energy: -4.668
tors. eta vs tors. theta energy: -7.134
Dist. restrs. and SS energy: 0.298 (S_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: -99.854363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.854363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.931828 (E_RNA)
where:
Base-Base interactions energy: -66.342
where: short stacking energy: -29.202
Base-Backbone interact. energy: -0.754
local terms energy: -32.835167
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -7.600
flat angles C4'-P-C4' energy: -6.071
flat angles P-C4'-P energy: -4.983
tors. eta vs tors. theta energy: -7.027
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: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -100.526619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.526619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.777748 (E_RNA)
where:
Base-Base interactions energy: -65.062
where: short stacking energy: -26.586
Base-Backbone interact. energy: -2.092
local terms energy: -33.623813
where:
bonds (distance) C4'-P energy: -7.223
bonds (distance) P-C4' energy: -7.009
flat angles C4'-P-C4' energy: -6.772
flat angles P-C4'-P energy: -5.228
tors. eta vs tors. theta energy: -7.392
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: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -95.368973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.410631 (E_RNA)
where:
Base-Base interactions energy: -66.330
where: short stacking energy: -25.398
Base-Backbone interact. energy: -0.638
local terms energy: -28.442986
where:
bonds (distance) C4'-P energy: -5.795
bonds (distance) P-C4' energy: -8.281
flat angles C4'-P-C4' energy: -4.901
flat angles P-C4'-P energy: -3.524
tors. eta vs tors. theta energy: -5.942
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -62.780297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -66.234645 (E_RNA)
where:
Base-Base interactions energy: -38.192
where: short stacking energy: -15.531
Base-Backbone interact. energy: -0.101
local terms energy: -27.941568
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -5.557
flat angles C4'-P-C4' energy: -4.672
flat angles P-C4'-P energy: -4.491
tors. eta vs tors. theta energy: -5.011
Dist. restrs. and SS energy: 3.454 (S_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: 97
Temperature: 1.300000
Total energy: -91.155550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.155550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.257211 (E_RNA)
where:
Base-Base interactions energy: -64.485
where: short stacking energy: -25.927
Base-Backbone interact. energy: -0.024
local terms energy: -26.747584
where:
bonds (distance) C4'-P energy: -7.497
bonds (distance) P-C4' energy: -7.441
flat angles C4'-P-C4' energy: -7.679
flat angles P-C4'-P energy: -1.034
tors. eta vs tors. theta energy: -3.096
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: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -86.243095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.243095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.395070 (E_RNA)
where:
Base-Base interactions energy: -55.290
where: short stacking energy: -22.756
Base-Backbone interact. energy: 0.054
local terms energy: -31.159371
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -5.586
flat angles P-C4'-P energy: -4.140
tors. eta vs tors. theta energy: -7.565
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: 1, replica: 2
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -106.164656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.164656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.204352 (E_RNA)
where:
Base-Base interactions energy: -68.723
where: short stacking energy: -27.904
Base-Backbone interact. energy: -1.134
local terms energy: -36.347484
where:
bonds (distance) C4'-P energy: -6.196
bonds (distance) P-C4' energy: -9.069
flat angles C4'-P-C4' energy: -7.808
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -5.840
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: 6
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -103.731174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.732700 (E_RNA)
where:
Base-Base interactions energy: -69.445
where: short stacking energy: -28.599
Base-Backbone interact. energy: -0.404
local terms energy: -33.883928
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -7.895
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: -5.705
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: 98
Temperature: 1.000000
Total energy: -106.364663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.364663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.454377 (E_RNA)
where:
Base-Base interactions energy: -67.719
where: short stacking energy: -26.498
Base-Backbone interact. energy: -0.675
local terms energy: -38.060461
where:
bonds (distance) C4'-P energy: -9.062
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -8.922
flat angles P-C4'-P energy: -4.860
tors. eta vs tors. theta energy: -7.912
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: 4, replica: 9
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -99.455242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.455242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.564406 (E_RNA)
where:
Base-Base interactions energy: -63.469
where: short stacking energy: -19.889
Base-Backbone interact. energy: -0.004
local terms energy: -36.091174
where:
bonds (distance) C4'-P energy: -6.913
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -8.939
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -5.647
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: 5, replica: 5
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -103.256195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.256195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.280781 (E_RNA)
where:
Base-Base interactions energy: -68.261
where: short stacking energy: -27.247
Base-Backbone interact. energy: -0.708
local terms energy: -34.312337
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -6.713
flat angles C4'-P-C4' energy: -7.703
flat angles P-C4'-P energy: -4.831
tors. eta vs tors. theta energy: -6.947
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: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -102.582209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.582209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.597590 (E_RNA)
where:
Base-Base interactions energy: -68.816
where: short stacking energy: -26.494
Base-Backbone interact. energy: -1.536
local terms energy: -32.245272
where:
bonds (distance) C4'-P energy: -8.905
bonds (distance) P-C4' energy: -6.797
flat angles C4'-P-C4' energy: -6.259
flat angles P-C4'-P energy: -3.632
tors. eta vs tors. theta energy: -6.652
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: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -101.702456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.702456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.765329 (E_RNA)
where:
Base-Base interactions energy: -66.773
where: short stacking energy: -25.330
Base-Backbone interact. energy: -0.517
local terms energy: -34.475694
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -8.671
flat angles P-C4'-P energy: -3.186
tors. eta vs tors. theta energy: -6.804
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: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -94.531497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.624876 (E_RNA)
where:
Base-Base interactions energy: -66.536
where: short stacking energy: -26.785
Base-Backbone interact. energy: -2.116
local terms energy: -25.973062
where:
bonds (distance) C4'-P energy: -5.717
bonds (distance) P-C4' energy: -0.849
flat angles C4'-P-C4' energy: -5.440
flat angles P-C4'-P energy: -6.250
tors. eta vs tors. theta energy: -7.717
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: 3
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -96.416894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.416894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.492545 (E_RNA)
where:
Base-Base interactions energy: -65.293
where: short stacking energy: -27.255
Base-Backbone interact. energy: -0.116
local terms energy: -31.083991
where:
bonds (distance) C4'-P energy: -5.290
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.756
flat angles P-C4'-P energy: -3.685
tors. eta vs tors. theta energy: -7.402
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: 10
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -93.271272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.297022 (E_RNA)
where:
Base-Base interactions energy: -59.381
where: short stacking energy: -22.476
Base-Backbone interact. energy: -0.102
local terms energy: -33.814222
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -5.989
flat angles P-C4'-P energy: -6.646
tors. eta vs tors. theta energy: -3.912
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: 1, replica: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -110.898623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.898623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.898623 (E_RNA)
where:
Base-Base interactions energy: -72.406
where: short stacking energy: -32.497
Base-Backbone interact. energy: -0.756
local terms energy: -37.736891
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -7.106
flat angles P-C4'-P energy: -6.701
tors. eta vs tors. theta energy: -8.076
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: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -104.734101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.734101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.747160 (E_RNA)
where:
Base-Base interactions energy: -67.389
where: short stacking energy: -26.566
Base-Backbone interact. energy: -0.276
local terms energy: -37.082284
where:
bonds (distance) C4'-P energy: -7.374
bonds (distance) P-C4' energy: -8.908
flat angles C4'-P-C4' energy: -8.303
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -7.110
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: 6
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -97.952103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.952103 (E_RNA)
where:
Base-Base interactions energy: -66.112
where: short stacking energy: -28.164
Base-Backbone interact. energy: -0.013
local terms energy: -31.827541
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -6.527
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -5.847
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -102.769524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.769524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.779274 (E_RNA)
where:
Base-Base interactions energy: -68.167
where: short stacking energy: -28.859
Base-Backbone interact. energy: -0.065
local terms energy: -34.547590
where:
bonds (distance) C4'-P energy: -7.236
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -8.170
flat angles P-C4'-P energy: -3.132
tors. eta vs tors. theta energy: -7.562
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: 9
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -105.808098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.808098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.852521 (E_RNA)
where:
Base-Base interactions energy: -71.369
where: short stacking energy: -30.249
Base-Backbone interact. energy: -0.518
local terms energy: -33.965642
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -6.490
flat angles C4'-P-C4' energy: -8.215
flat angles P-C4'-P energy: -3.361
tors. eta vs tors. theta energy: -7.797
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: 8
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -103.422416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.495938 (E_RNA)
where:
Base-Base interactions energy: -69.186
where: short stacking energy: -29.536
Base-Backbone interact. energy: -0.933
local terms energy: -33.376929
where:
bonds (distance) C4'-P energy: -6.599
bonds (distance) P-C4' energy: -8.246
flat angles C4'-P-C4' energy: -5.496
flat angles P-C4'-P energy: -4.258
tors. eta vs tors. theta energy: -8.778
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: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -98.285307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.285307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.285307 (E_RNA)
where:
Base-Base interactions energy: -66.193
where: short stacking energy: -29.487
Base-Backbone interact. energy: -1.364
local terms energy: -30.728583
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -5.970
flat angles C4'-P-C4' energy: -4.708
flat angles P-C4'-P energy: -2.636
tors. eta vs tors. theta energy: -8.788
Dist. restrs. and SS energy: -0.000 (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: 99
Temperature: 1.250000
Total energy: -101.909212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.018747 (E_RNA)
where:
Base-Base interactions energy: -66.789
where: short stacking energy: -30.693
Base-Backbone interact. energy: -0.830
local terms energy: -34.398880
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -4.455
flat angles P-C4'-P energy: -3.745
tors. eta vs tors. theta energy: -10.753
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -98.393239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.554778 (E_RNA)
where:
Base-Base interactions energy: -62.714
where: short stacking energy: -23.894
Base-Backbone interact. energy: 0.582
local terms energy: -36.423348
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.610
flat angles P-C4'-P energy: -5.783
tors. eta vs tors. theta energy: -7.539
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -73.327392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.327392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.954021 (E_RNA)
where:
Base-Base interactions energy: -47.466
where: short stacking energy: -21.518
Base-Backbone interact. energy: -0.040
local terms energy: -28.448183
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -7.791
flat angles C4'-P-C4' energy: -7.179
flat angles P-C4'-P energy: -6.475
tors. eta vs tors. theta energy: -1.404
Dist. restrs. and SS energy: 2.627 (S_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: -109.487557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.487557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.506068 (E_RNA)
where:
Base-Base interactions energy: -71.644
where: short stacking energy: -29.012
Base-Backbone interact. energy: -0.364
local terms energy: -37.498076
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -8.601
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -7.627
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -108.535547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.535547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.535547 (E_RNA)
where:
Base-Base interactions energy: -73.352
where: short stacking energy: -29.637
Base-Backbone interact. energy: -0.004
local terms energy: -35.179755
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.819
flat angles P-C4'-P energy: -2.321
tors. eta vs tors. theta energy: -7.573
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -106.109634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.109634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.109634 (E_RNA)
where:
Base-Base interactions energy: -70.871
where: short stacking energy: -27.972
Base-Backbone interact. energy: -0.258
local terms energy: -34.981095
where:
bonds (distance) C4'-P energy: -5.580
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -7.255
flat angles P-C4'-P energy: -5.423
tors. eta vs tors. theta energy: -8.114
Dist. restrs. and SS energy: 0.000 (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: 100
Temperature: 1.050000
Total energy: -102.896702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.908253 (E_RNA)
where:
Base-Base interactions energy: -73.454
where: short stacking energy: -29.973
Base-Backbone interact. energy: -0.008
local terms energy: -29.446001
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -5.814
flat angles C4'-P-C4' energy: -5.869
flat angles P-C4'-P energy: -2.928
tors. eta vs tors. theta energy: -6.315
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -102.196043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.218376 (E_RNA)
where:
Base-Base interactions energy: -69.341
where: short stacking energy: -29.262
Base-Backbone interact. energy: -0.271
local terms energy: -32.605924
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.780
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -1.563
tors. eta vs tors. theta energy: -6.778
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -101.940474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.945214 (E_RNA)
where:
Base-Base interactions energy: -64.587
where: short stacking energy: -27.256
Base-Backbone interact. energy: -0.654
local terms energy: -36.704320
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -9.807
flat angles C4'-P-C4' energy: -7.706
flat angles P-C4'-P energy: -4.756
tors. eta vs tors. theta energy: -7.761
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: 3
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -95.902979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.902979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.979642 (E_RNA)
where:
Base-Base interactions energy: -62.860
where: short stacking energy: -26.622
Base-Backbone interact. energy: 0.061
local terms energy: -33.181376
where:
bonds (distance) C4'-P energy: -7.088
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -8.567
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -4.100
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: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -96.858542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.858542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.858542 (E_RNA)
where:
Base-Base interactions energy: -66.218
where: short stacking energy: -27.671
Base-Backbone interact. energy: -1.178
local terms energy: -29.463137
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -5.631
flat angles C4'-P-C4' energy: -3.585
flat angles P-C4'-P energy: -6.107
tors. eta vs tors. theta energy: -6.909
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: 9, replica: 10
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -97.262262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.262262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.267207 (E_RNA)
where:
Base-Base interactions energy: -61.587
where: short stacking energy: -22.404
Base-Backbone interact. energy: -0.654
local terms energy: -35.026260
where:
bonds (distance) C4'-P energy: -6.835
bonds (distance) P-C4' energy: -8.551
flat angles C4'-P-C4' energy: -6.728
flat angles P-C4'-P energy: -5.651
tors. eta vs tors. theta energy: -7.260
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -93.961045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.961045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.976240 (E_RNA)
where:
Base-Base interactions energy: -61.395
where: short stacking energy: -21.703
Base-Backbone interact. energy: -0.000
local terms energy: -32.581253
where:
bonds (distance) C4'-P energy: -5.302
bonds (distance) P-C4' energy: -7.757
flat angles C4'-P-C4' energy: -8.320
flat angles P-C4'-P energy: -4.107
tors. eta vs tors. theta energy: -7.095
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -111.251252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.251252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.251252 (E_RNA)
where:
Base-Base interactions energy: -70.678
where: short stacking energy: -28.626
Base-Backbone interact. energy: -1.260
local terms energy: -39.313233
where:
bonds (distance) C4'-P energy: -8.975
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.579
flat angles P-C4'-P energy: -5.362
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: 2, replica: 2
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -103.879260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.879260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.879260 (E_RNA)
where:
Base-Base interactions energy: -72.324
where: short stacking energy: -30.034
Base-Backbone interact. energy: -0.001
local terms energy: -31.554522
where:
bonds (distance) C4'-P energy: -6.620
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -1.952
tors. eta vs tors. theta energy: -6.399
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: 5
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -96.558590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.558590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.736804 (E_RNA)
where:
Base-Base interactions energy: -65.339
where: short stacking energy: -26.463
Base-Backbone interact. energy: -0.379
local terms energy: -31.018812
where:
bonds (distance) C4'-P energy: -5.692
bonds (distance) P-C4' energy: -7.259
flat angles C4'-P-C4' energy: -8.229
flat angles P-C4'-P energy: -2.710
tors. eta vs tors. theta energy: -7.128
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: 4, replica: 8
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -104.455894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.574768 (E_RNA)
where:
Base-Base interactions energy: -67.022
where: short stacking energy: -28.274
Base-Backbone interact. energy: -1.256
local terms energy: -36.296668
where:
bonds (distance) C4'-P energy: -8.415
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -8.500
flat angles P-C4'-P energy: -5.303
tors. eta vs tors. theta energy: -5.439
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: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -104.025640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.025640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.025640 (E_RNA)
where:
Base-Base interactions energy: -68.758
where: short stacking energy: -25.177
Base-Backbone interact. energy: -1.669
local terms energy: -33.598720
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -7.287
flat angles C4'-P-C4' energy: -7.903
flat angles P-C4'-P energy: -3.194
tors. eta vs tors. theta energy: -7.858
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -99.612804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.612804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.650874 (E_RNA)
where:
Base-Base interactions energy: -64.757
where: short stacking energy: -23.815
Base-Backbone interact. energy: -0.627
local terms energy: -34.266134
where:
bonds (distance) C4'-P energy: -8.813
bonds (distance) P-C4' energy: -5.431
flat angles C4'-P-C4' energy: -8.094
flat angles P-C4'-P energy: -4.774
tors. eta vs tors. theta energy: -7.155
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -95.919598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.919598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.973154 (E_RNA)
where:
Base-Base interactions energy: -64.301
where: short stacking energy: -26.153
Base-Backbone interact. energy: 0.066
local terms energy: -31.738774
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -5.892
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -5.790
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: 8, replica: 4
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -91.899530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.899530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.899530 (E_RNA)
where:
Base-Base interactions energy: -59.470
where: short stacking energy: -19.003
Base-Backbone interact. energy: -0.277
local terms energy: -32.152480
where:
bonds (distance) C4'-P energy: -7.187
bonds (distance) P-C4' energy: -6.364
flat angles C4'-P-C4' energy: -7.866
flat angles P-C4'-P energy: -4.193
tors. eta vs tors. theta energy: -6.544
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -91.918502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.918502 (E_RNA)
where:
Base-Base interactions energy: -55.408
where: short stacking energy: -24.829
Base-Backbone interact. energy: -0.003
local terms energy: -36.507583
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -6.748
flat angles P-C4'-P energy: -6.171
tors. eta vs tors. theta energy: -7.177
Dist. restrs. and SS energy: -0.000 (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: 101
Temperature: 1.350000
Total energy: -95.496966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.496966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.795903 (E_RNA)
where:
Base-Base interactions energy: -61.039
where: short stacking energy: -26.062
Base-Backbone interact. energy: -0.000
local terms energy: -34.757023
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -6.905
flat angles P-C4'-P energy: -5.165
tors. eta vs tors. theta energy: -7.557
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 2 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1270165
moves confirmed later: 1415181
all moves confirmed: 2685346
percent of confirmed moves: 1.678341
current total energy: -90.852571
recalc. total energy: -90.852571
replica 1 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1246309
moves confirmed later: 1383178
all moves confirmed: 2629487
percent of confirmed moves: 1.643429
current total energy: -86.773232
recalc. total energy: -86.773232
replica 8 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1370367
moves confirmed later: 1538183
all moves confirmed: 2908550
percent of confirmed moves: 1.817844
current total energy: -81.246336
recalc. total energy: -81.246336
replica 5 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1301569
moves confirmed later: 1464619
all moves confirmed: 2766188
percent of confirmed moves: 1.728868
current total energy: -63.942722
recalc. total energy: -63.942722
replica 3 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1377033
moves confirmed later: 1553683
all moves confirmed: 2930716
percent of confirmed moves: 1.831697
current total energy: -78.494090
recalc. total energy: -78.494090
replica 6 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1376056
moves confirmed later: 1551153
all moves confirmed: 2927209
percent of confirmed moves: 1.829506
current total energy: -75.204144
recalc. total energy: -75.204144
replica 9 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1325720
moves confirmed later: 1487794
all moves confirmed: 2813514
percent of confirmed moves: 1.758446
current total energy: -73.640903
recalc. total energy: -73.640903
replica 4 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1311479
moves confirmed later: 1475606
all moves confirmed: 2787085
percent of confirmed moves: 1.741928
current total energy: -59.138819
recalc. total energy: -59.138819
replica 7 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1283876
moves confirmed later: 1435474
all moves confirmed: 2719350
percent of confirmed moves: 1.699594
current total energy: -60.987376
recalc. total energy: -60.987376
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1392984
moves confirmed later: 1581904
all moves confirmed: 2974888
percent of confirmed moves: 1.859305
current total energy: -60.560427
recalc. total energy: -60.560427
out arg RESULTS//1/Tetraloop_10_steps-4f518530_01
Time of doing 1600000 iterations: 225.994 seconds