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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/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-0c6f1f74/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-0c6f1f74/inputs/seq.fa: 1
curr_seq: _UGCGAGAGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGCGAGAGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 10 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55
n_atoms_counter: 55
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((....)))_
nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7
nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8
nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 1600000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -35.551219 (E_RNA)
where:
Base-Base interactions energy: -0.634
where: short stacking energy: -0.634
Base-Backbone interact. energy: -0.000
local terms energy: -34.916784
where:
bonds (distance) C4'-P energy: -9.716
bonds (distance) P-C4' energy: -9.841
flat angles C4'-P-C4' energy: -7.342
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: 0.381
Dist. restrs. and SS energy: 31.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.530574 (E_RNA)
where:
Base-Base interactions energy: -64.664
where: short stacking energy: -33.546
Base-Backbone interact. energy: -0.002
local terms energy: -33.864602
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -7.094
flat angles C4'-P-C4' energy: -7.612
flat angles P-C4'-P energy: -5.841
tors. eta vs tors. theta energy: -7.204
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.391724 (E_RNA)
where:
Base-Base interactions energy: -71.701
where: short stacking energy: -29.662
Base-Backbone interact. energy: -1.501
local terms energy: -32.189380
where:
bonds (distance) C4'-P energy: -8.573
bonds (distance) P-C4' energy: -4.920
flat angles C4'-P-C4' energy: -6.381
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -7.486
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.805834 (E_RNA)
where:
Base-Base interactions energy: -72.319
where: short stacking energy: -29.603
Base-Backbone interact. energy: -0.922
local terms energy: -32.564664
where:
bonds (distance) C4'-P energy: -5.295
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -4.304
tors. eta vs tors. theta energy: -6.566
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.352709 (E_RNA)
where:
Base-Base interactions energy: -71.425
where: short stacking energy: -27.057
Base-Backbone interact. energy: -0.717
local terms energy: -35.210543
where:
bonds (distance) C4'-P energy: -4.178
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.818915 (E_RNA)
where:
Base-Base interactions energy: -46.862
where: short stacking energy: -17.121
Base-Backbone interact. energy: -0.458
local terms energy: -30.498573
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -7.137
flat angles C4'-P-C4' energy: -7.875
flat angles P-C4'-P energy: -6.681
tors. eta vs tors. theta energy: -1.682
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.650072 (E_RNA)
where:
Base-Base interactions energy: -66.195
where: short stacking energy: -25.582
Base-Backbone interact. energy: -1.070
local terms energy: -32.384662
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -4.762
flat angles C4'-P-C4' energy: -6.474
flat angles P-C4'-P energy: -6.487
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.639401 (E_RNA)
where:
Base-Base interactions energy: -60.678
where: short stacking energy: -23.903
Base-Backbone interact. energy: -0.779
local terms energy: -32.182732
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -5.080
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -5.723
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.501307 (E_RNA)
where:
Base-Base interactions energy: -64.352
where: short stacking energy: -27.405
Base-Backbone interact. energy: -0.003
local terms energy: -31.146617
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -7.999
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.349478 (E_RNA)
where:
Base-Base interactions energy: -53.111
where: short stacking energy: -24.407
Base-Backbone interact. energy: -0.000
local terms energy: -32.238521
where:
bonds (distance) C4'-P energy: -6.814
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -4.003
tors. eta vs tors. theta energy: -4.852
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.518795 (E_RNA)
where:
Base-Base interactions energy: -62.422
where: short stacking energy: -25.035
Base-Backbone interact. energy: 1.745
local terms energy: -23.841821
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -3.588
flat angles C4'-P-C4' energy: -7.137
flat angles P-C4'-P energy: -2.703
tors. eta vs tors. theta energy: -3.877
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.571140 (E_RNA)
where:
Base-Base interactions energy: -72.172
where: short stacking energy: -29.230
Base-Backbone interact. energy: -1.786
local terms energy: -35.613405
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.600
flat angles C4'-P-C4' energy: -4.175
flat angles P-C4'-P energy: -6.454
tors. eta vs tors. theta energy: -8.602
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.489027 (E_RNA)
where:
Base-Base interactions energy: -67.125
where: short stacking energy: -28.050
Base-Backbone interact. energy: -0.960
local terms energy: -39.403357
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.415
flat angles P-C4'-P energy: -7.383
tors. eta vs tors. theta energy: -7.131
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.504383 (E_RNA)
where:
Base-Base interactions energy: -73.150
where: short stacking energy: -30.306
Base-Backbone interact. energy: -1.422
local terms energy: -37.932458
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -7.926
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.539456 (E_RNA)
where:
Base-Base interactions energy: -59.206
where: short stacking energy: -22.328
Base-Backbone interact. energy: -0.005
local terms energy: -34.327659
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.012
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -6.542
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.080997 (E_RNA)
where:
Base-Base interactions energy: -72.578
where: short stacking energy: -30.167
Base-Backbone interact. energy: -0.846
local terms energy: -35.656915
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.223
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -6.802
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.775335 (E_RNA)
where:
Base-Base interactions energy: -69.547
where: short stacking energy: -27.691
Base-Backbone interact. energy: -0.781
local terms energy: -30.447856
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -6.758
flat angles C4'-P-C4' energy: -6.228
flat angles P-C4'-P energy: -5.283
tors. eta vs tors. theta energy: -6.143
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.889051 (E_RNA)
where:
Base-Base interactions energy: -68.605
where: short stacking energy: -28.863
Base-Backbone interact. energy: -0.873
local terms energy: -32.411915
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -7.079
flat angles C4'-P-C4' energy: -4.759
flat angles P-C4'-P energy: -6.315
tors. eta vs tors. theta energy: -8.003
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -54.739894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -59.326704 (E_RNA)
where:
Base-Base interactions energy: -27.996
where: short stacking energy: -17.854
Base-Backbone interact. energy: -0.108
local terms energy: -31.222412
where:
bonds (distance) C4'-P energy: -6.036
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -9.218
flat angles P-C4'-P energy: -4.306
tors. eta vs tors. theta energy: -4.069
Dist. restrs. and SS energy: 4.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -87.209845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.219571 (E_RNA)
where:
Base-Base interactions energy: -56.508
where: short stacking energy: -24.446
Base-Backbone interact. energy: -0.210
local terms energy: -30.501733
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -5.622
flat angles C4'-P-C4' energy: -8.250
flat angles P-C4'-P energy: -3.173
tors. eta vs tors. theta energy: -5.665
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.407150 (E_RNA)
where:
Base-Base interactions energy: -52.757
where: short stacking energy: -21.072
Base-Backbone interact. energy: -0.345
local terms energy: -30.305013
where:
bonds (distance) C4'-P energy: -8.457
bonds (distance) P-C4' energy: -4.403
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -4.845
tors. eta vs tors. theta energy: -4.907
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.078905 (E_RNA)
where:
Base-Base interactions energy: -72.152
where: short stacking energy: -30.999
Base-Backbone interact. energy: -1.040
local terms energy: -35.886194
where:
bonds (distance) C4'-P energy: -8.689
bonds (distance) P-C4' energy: -7.492
flat angles C4'-P-C4' energy: -8.196
flat angles P-C4'-P energy: -2.327
tors. eta vs tors. theta energy: -9.182
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.583118 (E_RNA)
where:
Base-Base interactions energy: -66.025
where: short stacking energy: -24.636
Base-Backbone interact. energy: -0.016
local terms energy: -38.541871
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -8.724
flat angles P-C4'-P energy: -6.355
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.525677 (E_RNA)
where:
Base-Base interactions energy: -67.311
where: short stacking energy: -32.124
Base-Backbone interact. energy: -0.002
local terms energy: -32.212397
where:
bonds (distance) C4'-P energy: -6.503
bonds (distance) P-C4' energy: -5.977
flat angles C4'-P-C4' energy: -7.365
flat angles P-C4'-P energy: -5.337
tors. eta vs tors. theta energy: -7.031
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.756948 (E_RNA)
where:
Base-Base interactions energy: -67.536
where: short stacking energy: -25.343
Base-Backbone interact. energy: -1.933
local terms energy: -37.288074
where:
bonds (distance) C4'-P energy: -7.609
bonds (distance) P-C4' energy: -8.048
flat angles C4'-P-C4' energy: -7.817
flat angles P-C4'-P energy: -6.787
tors. eta vs tors. theta energy: -7.028
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.120866 (E_RNA)
where:
Base-Base interactions energy: -61.053
where: short stacking energy: -25.759
Base-Backbone interact. energy: -0.855
local terms energy: -34.213022
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -6.315
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.351240 (E_RNA)
where:
Base-Base interactions energy: -73.532
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.013
local terms energy: -29.805887
where:
bonds (distance) C4'-P energy: -4.971
bonds (distance) P-C4' energy: -6.127
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -2.672
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -104.345191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.386913 (E_RNA)
where:
Base-Base interactions energy: -66.630
where: short stacking energy: -28.682
Base-Backbone interact. energy: -0.917
local terms energy: -36.840432
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -5.817
flat angles P-C4'-P energy: -5.984
tors. eta vs tors. theta energy: -8.959
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -94.463057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.463057 (E_RNA)
where:
Base-Base interactions energy: -62.537
where: short stacking energy: -22.429
Base-Backbone interact. energy: -0.211
local terms energy: -31.714643
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.280
flat angles P-C4'-P energy: -2.702
tors. eta vs tors. theta energy: -4.103
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.918215 (E_RNA)
where:
Base-Base interactions energy: -59.330
where: short stacking energy: -21.337
Base-Backbone interact. energy: -0.442
local terms energy: -32.145632
where:
bonds (distance) C4'-P energy: -4.785
bonds (distance) P-C4' energy: -7.495
flat angles C4'-P-C4' energy: -6.986
flat angles P-C4'-P energy: -6.749
tors. eta vs tors. theta energy: -6.131
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -92.097715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.109394 (E_RNA)
where:
Base-Base interactions energy: -60.544
where: short stacking energy: -21.586
Base-Backbone interact. energy: -0.308
local terms energy: -31.257901
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -6.199
flat angles C4'-P-C4' energy: -6.804
flat angles P-C4'-P energy: -4.986
tors. eta vs tors. theta energy: -6.090
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.996690 (E_RNA)
where:
Base-Base interactions energy: -69.558
where: short stacking energy: -23.167
Base-Backbone interact. energy: -0.705
local terms energy: -36.733947
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -5.285
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.139362 (E_RNA)
where:
Base-Base interactions energy: -64.783
where: short stacking energy: -28.603
Base-Backbone interact. energy: -0.004
local terms energy: -33.351926
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -8.151
flat angles P-C4'-P energy: -4.751
tors. eta vs tors. theta energy: -5.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -96.626139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.626139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.626139 (E_RNA)
where:
Base-Base interactions energy: -64.698
where: short stacking energy: -23.002
Base-Backbone interact. energy: -1.009
local terms energy: -30.919121
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -7.839
flat angles C4'-P-C4' energy: -8.150
flat angles P-C4'-P energy: -4.414
tors. eta vs tors. theta energy: -3.169
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -94.684934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.684934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.709147 (E_RNA)
where:
Base-Base interactions energy: -59.235
where: short stacking energy: -19.814
Base-Backbone interact. energy: -0.134
local terms energy: -35.339378
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -7.642
flat angles P-C4'-P energy: -6.095
tors. eta vs tors. theta energy: -6.450
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -89.968052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.968052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.075402 (E_RNA)
where:
Base-Base interactions energy: -61.761
where: short stacking energy: -22.250
Base-Backbone interact. energy: 0.306
local terms energy: -28.619834
where:
bonds (distance) C4'-P energy: -4.740
bonds (distance) P-C4' energy: -6.029
flat angles C4'-P-C4' energy: -7.991
flat angles P-C4'-P energy: -4.918
tors. eta vs tors. theta energy: -4.941
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -93.100410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.100410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.100410 (E_RNA)
where:
Base-Base interactions energy: -58.315
where: short stacking energy: -18.954
Base-Backbone interact. energy: -0.230
local terms energy: -34.555895
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -5.745
flat angles P-C4'-P energy: -7.310
tors. eta vs tors. theta energy: -4.749
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -86.435351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.532154 (E_RNA)
where:
Base-Base interactions energy: -56.280
where: short stacking energy: -20.137
Base-Backbone interact. energy: -0.001
local terms energy: -30.251299
where:
bonds (distance) C4'-P energy: -6.426
bonds (distance) P-C4' energy: -7.792
flat angles C4'-P-C4' energy: -5.933
flat angles P-C4'-P energy: -5.049
tors. eta vs tors. theta energy: -5.051
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -108.843827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.843827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.843827 (E_RNA)
where:
Base-Base interactions energy: -71.572
where: short stacking energy: -31.673
Base-Backbone interact. energy: -1.054
local terms energy: -36.218073
where:
bonds (distance) C4'-P energy: -7.125
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.906
flat angles P-C4'-P energy: -4.961
tors. eta vs tors. theta energy: -6.649
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -96.743871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.759028 (E_RNA)
where:
Base-Base interactions energy: -63.415
where: short stacking energy: -30.707
Base-Backbone interact. energy: -0.011
local terms energy: -33.333025
where:
bonds (distance) C4'-P energy: -4.512
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -7.630
flat angles P-C4'-P energy: -5.842
tors. eta vs tors. theta energy: -7.364
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: 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: 6
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -97.763484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.767422 (E_RNA)
where:
Base-Base interactions energy: -64.463
where: short stacking energy: -22.273
Base-Backbone interact. energy: -0.093
local terms energy: -33.211550
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -7.005
flat angles C4'-P-C4' energy: -7.052
flat angles P-C4'-P energy: -5.618
tors. eta vs tors. theta energy: -5.133
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: 4
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -99.141066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.183016 (E_RNA)
where:
Base-Base interactions energy: -62.045
where: short stacking energy: -24.460
Base-Backbone interact. energy: -1.423
local terms energy: -35.715145
where:
bonds (distance) C4'-P energy: -6.321
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -6.467
flat angles P-C4'-P energy: -6.619
tors. eta vs tors. theta energy: -7.249
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -94.860350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.860350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.892157 (E_RNA)
where:
Base-Base interactions energy: -61.407
where: short stacking energy: -26.131
Base-Backbone interact. energy: -0.211
local terms energy: -33.275005
where:
bonds (distance) C4'-P energy: -7.605
bonds (distance) P-C4' energy: -7.065
flat angles C4'-P-C4' energy: -6.573
flat angles P-C4'-P energy: -4.932
tors. eta vs tors. theta energy: -7.100
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: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -88.396269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.421777 (E_RNA)
where:
Base-Base interactions energy: -62.540
where: short stacking energy: -25.593
Base-Backbone interact. energy: -0.022
local terms energy: -25.860153
where:
bonds (distance) C4'-P energy: -5.278
bonds (distance) P-C4' energy: -6.069
flat angles C4'-P-C4' energy: -5.845
flat angles P-C4'-P energy: -3.744
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -93.679570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.679570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.679570 (E_RNA)
where:
Base-Base interactions energy: -60.461
where: short stacking energy: -22.445
Base-Backbone interact. energy: -0.101
local terms energy: -33.118311
where:
bonds (distance) C4'-P energy: -6.645
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -6.408
flat angles P-C4'-P energy: -2.711
tors. eta vs tors. theta energy: -8.932
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -109.394875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.403776 (E_RNA)
where:
Base-Base interactions energy: -71.061
where: short stacking energy: -27.802
Base-Backbone interact. energy: -1.638
local terms energy: -36.705088
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -5.601
tors. eta vs tors. theta energy: -8.172
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: 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: 5
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -96.977598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.046330 (E_RNA)
where:
Base-Base interactions energy: -61.601
where: short stacking energy: -30.051
Base-Backbone interact. energy: -0.008
local terms energy: -35.437793
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -9.120
flat angles C4'-P-C4' energy: -6.189
flat angles P-C4'-P energy: -6.741
tors. eta vs tors. theta energy: -5.328
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: 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: 4
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -104.302552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.302552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.309092 (E_RNA)
where:
Base-Base interactions energy: -70.129
where: short stacking energy: -29.092
Base-Backbone interact. energy: -0.015
local terms energy: -34.165682
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -6.054
flat angles C4'-P-C4' energy: -8.173
flat angles P-C4'-P energy: -4.879
tors. eta vs tors. theta energy: -8.076
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: 7
Temperature: 1.200000
Total energy: -94.589448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.589448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.618246 (E_RNA)
where:
Base-Base interactions energy: -64.243
where: short stacking energy: -22.539
Base-Backbone interact. energy: -0.079
local terms energy: -30.296042
where:
bonds (distance) C4'-P energy: -4.446
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -6.970
flat angles P-C4'-P energy: -6.140
tors. eta vs tors. theta energy: -4.698
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: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -95.884983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.884983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.909749 (E_RNA)
where:
Base-Base interactions energy: -62.956
where: short stacking energy: -29.769
Base-Backbone interact. energy: -1.358
local terms energy: -31.595019
where:
bonds (distance) C4'-P energy: -3.788
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.927
flat angles P-C4'-P energy: -4.541
tors. eta vs tors. theta energy: -5.251
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: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -90.959498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.962559 (E_RNA)
where:
Base-Base interactions energy: -59.000
where: short stacking energy: -22.949
Base-Backbone interact. energy: -0.009
local terms energy: -31.953395
where:
bonds (distance) C4'-P energy: -5.423
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -7.324
flat angles P-C4'-P energy: -6.246
tors. eta vs tors. theta energy: -3.898
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -93.545590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.545590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.650710 (E_RNA)
where:
Base-Base interactions energy: -63.030
where: short stacking energy: -24.192
Base-Backbone interact. energy: -1.034
local terms energy: -29.586546
where:
bonds (distance) C4'-P energy: -6.635
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -5.194
flat angles P-C4'-P energy: -2.179
tors. eta vs tors. theta energy: -6.458
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -106.843287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.853901 (E_RNA)
where:
Base-Base interactions energy: -71.602
where: short stacking energy: -30.885
Base-Backbone interact. energy: -1.242
local terms energy: -34.009464
where:
bonds (distance) C4'-P energy: -7.782
bonds (distance) P-C4' energy: -8.619
flat angles C4'-P-C4' energy: -7.626
flat angles P-C4'-P energy: -3.995
tors. eta vs tors. theta energy: -5.988
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: 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: 5
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -97.589649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.665223 (E_RNA)
where:
Base-Base interactions energy: -61.389
where: short stacking energy: -31.434
Base-Backbone interact. energy: -0.017
local terms energy: -36.258594
where:
bonds (distance) C4'-P energy: -7.303
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.601
flat angles P-C4'-P energy: -6.960
tors. eta vs tors. theta energy: -6.991
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: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -99.123603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.123603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.140043 (E_RNA)
where:
Base-Base interactions energy: -65.351
where: short stacking energy: -26.781
Base-Backbone interact. energy: -0.088
local terms energy: -33.700566
where:
bonds (distance) C4'-P energy: -7.206
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.637
flat angles P-C4'-P energy: -2.753
tors. eta vs tors. theta energy: -6.471
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 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: -93.672522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.672522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.748073 (E_RNA)
where:
Base-Base interactions energy: -63.118
where: short stacking energy: -28.021
Base-Backbone interact. energy: -0.050
local terms energy: -30.580157
where:
bonds (distance) C4'-P energy: -6.131
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -5.649
flat angles P-C4'-P energy: -3.942
tors. eta vs tors. theta energy: -8.209
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: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -94.518669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.518669 (E_RNA)
where:
Base-Base interactions energy: -64.225
where: short stacking energy: -23.325
Base-Backbone interact. energy: -0.748
local terms energy: -29.545540
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.557
flat angles C4'-P-C4' energy: -3.327
flat angles P-C4'-P energy: -4.147
tors. eta vs tors. theta energy: -5.896
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -94.489662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.489662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.516479 (E_RNA)
where:
Base-Base interactions energy: -63.562
where: short stacking energy: -25.349
Base-Backbone interact. energy: -0.043
local terms energy: -30.911564
where:
bonds (distance) C4'-P energy: -8.167
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -4.519
flat angles P-C4'-P energy: -4.179
tors. eta vs tors. theta energy: -4.720
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -93.785225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.814995 (E_RNA)
where:
Base-Base interactions energy: -60.258
where: short stacking energy: -24.698
Base-Backbone interact. energy: -0.723
local terms energy: -32.833935
where:
bonds (distance) C4'-P energy: -6.875
bonds (distance) P-C4' energy: -6.495
flat angles C4'-P-C4' energy: -6.158
flat angles P-C4'-P energy: -6.912
tors. eta vs tors. theta energy: -6.394
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -107.478791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.478791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.591349 (E_RNA)
where:
Base-Base interactions energy: -68.359
where: short stacking energy: -30.810
Base-Backbone interact. energy: -0.822
local terms energy: -38.410648
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -8.538
flat angles C4'-P-C4' energy: -6.422
flat angles P-C4'-P energy: -5.994
tors. eta vs tors. theta energy: -9.869
Dist. restrs. and SS energy: 0.113 (S_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: 9
Temperature: 1.050000
Total energy: -104.780347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.780347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.795186 (E_RNA)
where:
Base-Base interactions energy: -68.276
where: short stacking energy: -27.926
Base-Backbone interact. energy: -0.532
local terms energy: -35.987565
where:
bonds (distance) C4'-P energy: -5.552
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -8.354
flat angles P-C4'-P energy: -5.457
tors. eta vs tors. theta energy: -8.407
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -97.604938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.884729 (E_RNA)
where:
Base-Base interactions energy: -59.172
where: short stacking energy: -28.268
Base-Backbone interact. energy: -0.002
local terms energy: -38.709958
where:
bonds (distance) C4'-P energy: -7.170
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.269
flat angles P-C4'-P energy: -6.715
tors. eta vs tors. theta energy: -7.975
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: 6, replica: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -99.028858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.028858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.050162 (E_RNA)
where:
Base-Base interactions energy: -64.411
where: short stacking energy: -32.962
Base-Backbone interact. energy: -0.001
local terms energy: -34.638595
where:
bonds (distance) C4'-P energy: -5.402
bonds (distance) P-C4' energy: -6.060
flat angles C4'-P-C4' energy: -8.169
flat angles P-C4'-P energy: -7.033
tors. eta vs tors. theta energy: -7.974
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.387661 (E_RNA)
where:
Base-Base interactions energy: -63.556
where: short stacking energy: -24.991
Base-Backbone interact. energy: -0.419
local terms energy: -34.412311
where:
bonds (distance) C4'-P energy: -6.934
bonds (distance) P-C4' energy: -7.870
flat angles C4'-P-C4' energy: -8.747
flat angles P-C4'-P energy: -4.052
tors. eta vs tors. theta energy: -6.810
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -95.024852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.024852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.423347 (E_RNA)
where:
Base-Base interactions energy: -59.609
where: short stacking energy: -22.616
Base-Backbone interact. energy: -0.969
local terms energy: -34.845443
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.439
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -5.119
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -92.296715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.296715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.351772 (E_RNA)
where:
Base-Base interactions energy: -64.416
where: short stacking energy: -23.163
Base-Backbone interact. energy: -1.314
local terms energy: -26.621520
where:
bonds (distance) C4'-P energy: -4.524
bonds (distance) P-C4' energy: -3.924
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -3.469
tors. eta vs tors. theta energy: -6.422
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -94.094424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.094424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.329686 (E_RNA)
where:
Base-Base interactions energy: -64.405
where: short stacking energy: -28.024
Base-Backbone interact. energy: -1.108
local terms energy: -28.817161
where:
bonds (distance) C4'-P energy: -6.078
bonds (distance) P-C4' energy: -6.343
flat angles C4'-P-C4' energy: -3.365
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -6.497
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: -106.799262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.799262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.802279 (E_RNA)
where:
Base-Base interactions energy: -71.495
where: short stacking energy: -30.020
Base-Backbone interact. energy: -0.965
local terms energy: -34.341670
where:
bonds (distance) C4'-P energy: -4.648
bonds (distance) P-C4' energy: -7.879
flat angles C4'-P-C4' energy: -7.111
flat angles P-C4'-P energy: -5.862
tors. eta vs tors. theta energy: -8.841
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -102.342659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.342659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.342659 (E_RNA)
where:
Base-Base interactions energy: -67.661
where: short stacking energy: -27.622
Base-Backbone interact. energy: 0.079
local terms energy: -34.760076
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -5.637
flat angles P-C4'-P energy: -3.871
tors. eta vs tors. theta energy: -8.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -99.996812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.996812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.997976 (E_RNA)
where:
Base-Base interactions energy: -72.425
where: short stacking energy: -26.751
Base-Backbone interact. energy: -0.872
local terms energy: -26.700885
where:
bonds (distance) C4'-P energy: -6.782
bonds (distance) P-C4' energy: -5.144
flat angles C4'-P-C4' energy: -6.656
flat angles P-C4'-P energy: -3.069
tors. eta vs tors. theta energy: -5.050
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: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -88.073623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.345542 (E_RNA)
where:
Base-Base interactions energy: -56.636
where: short stacking energy: -29.112
Base-Backbone interact. energy: -0.009
local terms energy: -31.700672
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -5.873
flat angles C4'-P-C4' energy: -9.057
flat angles P-C4'-P energy: -2.334
tors. eta vs tors. theta energy: -6.700
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: 7, replica: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -98.029414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.081002 (E_RNA)
where:
Base-Base interactions energy: -67.462
where: short stacking energy: -26.841
Base-Backbone interact. energy: -1.036
local terms energy: -29.583304
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -3.545
flat angles C4'-P-C4' energy: -5.944
flat angles P-C4'-P energy: -5.549
tors. eta vs tors. theta energy: -8.191
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.243400 (E_RNA)
where:
Base-Base interactions energy: -68.540
where: short stacking energy: -29.899
Base-Backbone interact. energy: -1.447
local terms energy: -37.256302
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -6.578
flat angles C4'-P-C4' energy: -7.967
flat angles P-C4'-P energy: -7.073
tors. eta vs tors. theta energy: -8.266
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -92.564330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.564330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.582909 (E_RNA)
where:
Base-Base interactions energy: -64.265
where: short stacking energy: -26.755
Base-Backbone interact. energy: -0.347
local terms energy: -27.971383
where:
bonds (distance) C4'-P energy: -5.121
bonds (distance) P-C4' energy: -4.642
flat angles C4'-P-C4' energy: -7.124
flat angles P-C4'-P energy: -5.548
tors. eta vs tors. theta energy: -5.535
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -50.689554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -50.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -54.581913 (E_RNA)
where:
Base-Base interactions energy: -26.866
where: short stacking energy: -8.162
Base-Backbone interact. energy: -0.948
local terms energy: -26.768262
where:
bonds (distance) C4'-P energy: -6.333
bonds (distance) P-C4' energy: -8.437
flat angles C4'-P-C4' energy: -8.002
flat angles P-C4'-P energy: -3.577
tors. eta vs tors. theta energy: -0.419
Dist. restrs. and SS energy: 3.892 (S_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: -107.844489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.844489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.844489 (E_RNA)
where:
Base-Base interactions energy: -71.625
where: short stacking energy: -29.086
Base-Backbone interact. energy: -0.180
local terms energy: -36.039297
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.361
flat angles P-C4'-P energy: -2.912
tors. eta vs tors. theta energy: -9.643
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.810047 (E_RNA)
where:
Base-Base interactions energy: -68.456
where: short stacking energy: -30.686
Base-Backbone interact. energy: -0.018
local terms energy: -33.335790
where:
bonds (distance) C4'-P energy: -5.796
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.885
flat angles P-C4'-P energy: -4.815
tors. eta vs tors. theta energy: -8.268
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -103.677888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.677888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.694102 (E_RNA)
where:
Base-Base interactions energy: -63.132
where: short stacking energy: -24.970
Base-Backbone interact. energy: -2.066
local terms energy: -38.495995
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -7.828
flat angles P-C4'-P energy: -6.020
tors. eta vs tors. theta energy: -7.812
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -97.899320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.899320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.899320 (E_RNA)
where:
Base-Base interactions energy: -64.927
where: short stacking energy: -22.651
Base-Backbone interact. energy: -0.179
local terms energy: -32.793052
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -6.029
flat angles C4'-P-C4' energy: -8.159
flat angles P-C4'-P energy: -5.237
tors. eta vs tors. theta energy: -5.143
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -99.280163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.280163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.398245 (E_RNA)
where:
Base-Base interactions energy: -63.483
where: short stacking energy: -23.514
Base-Backbone interact. energy: -0.108
local terms energy: -35.807589
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -8.468
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -8.319
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -93.400730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.405591 (E_RNA)
where:
Base-Base interactions energy: -59.613
where: short stacking energy: -29.207
Base-Backbone interact. energy: -0.000
local terms energy: -33.792580
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -6.833
flat angles C4'-P-C4' energy: -7.484
flat angles P-C4'-P energy: -5.264
tors. eta vs tors. theta energy: -6.180
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: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -92.109566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.109566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.109566 (E_RNA)
where:
Base-Base interactions energy: -60.642
where: short stacking energy: -21.842
Base-Backbone interact. energy: -0.063
local terms energy: -31.404742
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -5.905
flat angles P-C4'-P energy: -6.047
tors. eta vs tors. theta energy: -6.947
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -91.116414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.172301 (E_RNA)
where:
Base-Base interactions energy: -58.390
where: short stacking energy: -26.707
Base-Backbone interact. energy: -0.001
local terms energy: -32.781677
where:
bonds (distance) C4'-P energy: -5.269
bonds (distance) P-C4' energy: -7.293
flat angles C4'-P-C4' energy: -7.575
flat angles P-C4'-P energy: -4.602
tors. eta vs tors. theta energy: -8.042
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: 11
Temperature: 1.350000
Total energy: -86.141738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.298580 (E_RNA)
where:
Base-Base interactions energy: -57.836
where: short stacking energy: -21.272
Base-Backbone interact. energy: -1.201
local terms energy: -27.261631
where:
bonds (distance) C4'-P energy: -6.031
bonds (distance) P-C4' energy: -6.327
flat angles C4'-P-C4' energy: -4.987
flat angles P-C4'-P energy: -5.826
tors. eta vs tors. theta energy: -4.091
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: 4
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -110.319749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.319749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.327622 (E_RNA)
where:
Base-Base interactions energy: -69.889
where: short stacking energy: -29.692
Base-Backbone interact. energy: -1.465
local terms energy: -38.973106
where:
bonds (distance) C4'-P energy: -9.277
bonds (distance) P-C4' energy: -7.800
flat angles C4'-P-C4' energy: -6.324
flat angles P-C4'-P energy: -6.661
tors. eta vs tors. theta energy: -8.910
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -108.969553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.969553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.969553 (E_RNA)
where:
Base-Base interactions energy: -70.852
where: short stacking energy: -30.293
Base-Backbone interact. energy: -1.344
local terms energy: -36.773232
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -8.147
flat angles P-C4'-P energy: -5.347
tors. eta vs tors. theta energy: -6.608
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -107.158592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.158592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.262396 (E_RNA)
where:
Base-Base interactions energy: -71.383
where: short stacking energy: -27.822
Base-Backbone interact. energy: -1.054
local terms energy: -34.825039
where:
bonds (distance) C4'-P energy: -6.818
bonds (distance) P-C4' energy: -9.122
flat angles C4'-P-C4' energy: -7.295
flat angles P-C4'-P energy: -5.016
tors. eta vs tors. theta energy: -6.574
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: 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: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -104.565568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.565568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.610515 (E_RNA)
where:
Base-Base interactions energy: -66.055
where: short stacking energy: -28.956
Base-Backbone interact. energy: -0.073
local terms energy: -38.482753
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -8.190
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: -8.432
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -98.473246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.473246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.473246 (E_RNA)
where:
Base-Base interactions energy: -62.111
where: short stacking energy: -25.354
Base-Backbone interact. energy: -0.395
local terms energy: -35.967505
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -6.439
flat angles P-C4'-P energy: -6.511
tors. eta vs tors. theta energy: -7.086
Dist. restrs. and SS energy: 0.000 (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: 12
Temperature: 1.200000
Total energy: -96.777556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.777556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.858344 (E_RNA)
where:
Base-Base interactions energy: -63.175
where: short stacking energy: -23.631
Base-Backbone interact. energy: -0.377
local terms energy: -33.305481
where:
bonds (distance) C4'-P energy: -7.066
bonds (distance) P-C4' energy: -9.041
flat angles C4'-P-C4' energy: -5.312
flat angles P-C4'-P energy: -4.842
tors. eta vs tors. theta energy: -7.044
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -95.822874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.856004 (E_RNA)
where:
Base-Base interactions energy: -66.082
where: short stacking energy: -26.287
Base-Backbone interact. energy: -0.023
local terms energy: -29.751430
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -5.316
flat angles P-C4'-P energy: -4.150
tors. eta vs tors. theta energy: -4.309
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -99.042093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.042093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.048886 (E_RNA)
where:
Base-Base interactions energy: -68.495
where: short stacking energy: -32.824
Base-Backbone interact. energy: -0.298
local terms energy: -30.255443
where:
bonds (distance) C4'-P energy: -3.469
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -6.935
flat angles P-C4'-P energy: -2.908
tors. eta vs tors. theta energy: -7.859
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -91.200564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.231768 (E_RNA)
where:
Base-Base interactions energy: -62.994
where: short stacking energy: -21.302
Base-Backbone interact. energy: -0.303
local terms energy: -27.935557
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -4.557
flat angles C4'-P-C4' energy: -7.558
flat angles P-C4'-P energy: -5.106
tors. eta vs tors. theta energy: -3.524
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -108.996087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.996087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.118219 (E_RNA)
where:
Base-Base interactions energy: -72.159
where: short stacking energy: -27.555
Base-Backbone interact. energy: -0.349
local terms energy: -36.609885
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -5.300
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -4.554
tors. eta vs tors. theta energy: -9.449
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -105.386061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.444099 (E_RNA)
where:
Base-Base interactions energy: -70.075
where: short stacking energy: -30.290
Base-Backbone interact. energy: -0.326
local terms energy: -35.043349
where:
bonds (distance) C4'-P energy: -7.443
bonds (distance) P-C4' energy: -8.308
flat angles C4'-P-C4' energy: -3.841
flat angles P-C4'-P energy: -7.541
tors. eta vs tors. theta energy: -7.910
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: 2
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -103.760931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.760931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.955394 (E_RNA)
where:
Base-Base interactions energy: -67.033
where: short stacking energy: -27.516
Base-Backbone interact. energy: -0.678
local terms energy: -36.244043
where:
bonds (distance) C4'-P energy: -7.377
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -7.967
flat angles P-C4'-P energy: -5.537
tors. eta vs tors. theta energy: -6.254
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: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -102.933107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.933107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.933107 (E_RNA)
where:
Base-Base interactions energy: -68.041
where: short stacking energy: -24.444
Base-Backbone interact. energy: -0.532
local terms energy: -34.359567
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -5.167
flat angles C4'-P-C4' energy: -9.394
flat angles P-C4'-P energy: -5.851
tors. eta vs tors. theta energy: -5.772
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -100.477331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.477331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.531915 (E_RNA)
where:
Base-Base interactions energy: -66.819
where: short stacking energy: -28.487
Base-Backbone interact. energy: -0.703
local terms energy: -33.009561
where:
bonds (distance) C4'-P energy: -7.700
bonds (distance) P-C4' energy: -5.187
flat angles C4'-P-C4' energy: -7.725
flat angles P-C4'-P energy: -4.300
tors. eta vs tors. theta energy: -8.097
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: 3
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -102.881081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.881081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.881081 (E_RNA)
where:
Base-Base interactions energy: -67.171
where: short stacking energy: -27.824
Base-Backbone interact. energy: 0.468
local terms energy: -36.178419
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -8.439
flat angles C4'-P-C4' energy: -8.561
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -5.879
Dist. restrs. and SS energy: 0.000 (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: 13
Temperature: 1.200000
Total energy: -97.087986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.087986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.261485 (E_RNA)
where:
Base-Base interactions energy: -67.031
where: short stacking energy: -31.125
Base-Backbone interact. energy: -0.004
local terms energy: -30.226579
where:
bonds (distance) C4'-P energy: -5.067
bonds (distance) P-C4' energy: -6.392
flat angles C4'-P-C4' energy: -7.069
flat angles P-C4'-P energy: -5.602
tors. eta vs tors. theta energy: -6.097
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: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -95.891093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.891093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.913285 (E_RNA)
where:
Base-Base interactions energy: -63.878
where: short stacking energy: -23.338
Base-Backbone interact. energy: -0.572
local terms energy: -31.463563
where:
bonds (distance) C4'-P energy: -6.627
bonds (distance) P-C4' energy: -4.293
flat angles C4'-P-C4' energy: -5.319
flat angles P-C4'-P energy: -5.938
tors. eta vs tors. theta energy: -9.286
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: 6
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -90.135138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.235688 (E_RNA)
where:
Base-Base interactions energy: -60.190
where: short stacking energy: -23.266
Base-Backbone interact. energy: -0.000
local terms energy: -30.045744
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -7.827
flat angles C4'-P-C4' energy: -5.787
flat angles P-C4'-P energy: -3.461
tors. eta vs tors. theta energy: -5.329
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -86.705626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.827423 (E_RNA)
where:
Base-Base interactions energy: -59.347
where: short stacking energy: -21.936
Base-Backbone interact. energy: -0.015
local terms energy: -27.465718
where:
bonds (distance) C4'-P energy: -6.648
bonds (distance) P-C4' energy: -7.036
flat angles C4'-P-C4' energy: -7.572
flat angles P-C4'-P energy: -2.248
tors. eta vs tors. theta energy: -3.962
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: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -108.367961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.367961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.367961 (E_RNA)
where:
Base-Base interactions energy: -74.355
where: short stacking energy: -30.049
Base-Backbone interact. energy: -1.420
local terms energy: -32.593169
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -4.712
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: -6.316
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -106.132340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.132340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.164817 (E_RNA)
where:
Base-Base interactions energy: -72.397
where: short stacking energy: -32.003
Base-Backbone interact. energy: -1.501
local terms energy: -32.266507
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -5.513
flat angles P-C4'-P energy: -5.632
tors. eta vs tors. theta energy: -5.256
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: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -106.019715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.019715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.019715 (E_RNA)
where:
Base-Base interactions energy: -70.518
where: short stacking energy: -27.990
Base-Backbone interact. energy: -0.046
local terms energy: -35.455438
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.004
flat angles C4'-P-C4' energy: -8.935
flat angles P-C4'-P energy: -3.259
tors. eta vs tors. theta energy: -7.226
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -101.292623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.292623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.292623 (E_RNA)
where:
Base-Base interactions energy: -65.957
where: short stacking energy: -31.495
Base-Backbone interact. energy: -0.000
local terms energy: -35.335930
where:
bonds (distance) C4'-P energy: -7.013
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.175
flat angles P-C4'-P energy: -5.330
tors. eta vs tors. theta energy: -7.650
Dist. restrs. and SS energy: -0.000 (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: 14
Temperature: 1.100000
Total energy: -103.310919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.310919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.519885 (E_RNA)
where:
Base-Base interactions energy: -67.251
where: short stacking energy: -27.590
Base-Backbone interact. energy: -0.455
local terms energy: -35.813612
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.720
flat angles C4'-P-C4' energy: -8.780
flat angles P-C4'-P energy: -2.195
tors. eta vs tors. theta energy: -8.917
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: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -101.913635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.913635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.926739 (E_RNA)
where:
Base-Base interactions energy: -67.295
where: short stacking energy: -28.965
Base-Backbone interact. energy: -1.905
local terms energy: -32.726396
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -5.547
flat angles C4'-P-C4' energy: -5.357
flat angles P-C4'-P energy: -5.792
tors. eta vs tors. theta energy: -8.292
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -95.414375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.414375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.477175 (E_RNA)
where:
Base-Base interactions energy: -63.559
where: short stacking energy: -21.150
Base-Backbone interact. energy: -0.031
local terms energy: -31.888104
where:
bonds (distance) C4'-P energy: -4.997
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -7.803
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: -4.136
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: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -94.785596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.785596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.786264 (E_RNA)
where:
Base-Base interactions energy: -62.621
where: short stacking energy: -24.235
Base-Backbone interact. energy: -0.005
local terms energy: -32.159913
where:
bonds (distance) C4'-P energy: -6.090
bonds (distance) P-C4' energy: -5.720
flat angles C4'-P-C4' energy: -8.368
flat angles P-C4'-P energy: -5.804
tors. eta vs tors. theta energy: -6.178
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: 1
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -90.384551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.384551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.414939 (E_RNA)
where:
Base-Base interactions energy: -62.456
where: short stacking energy: -23.487
Base-Backbone interact. energy: -0.351
local terms energy: -27.608806
where:
bonds (distance) C4'-P energy: -4.906
bonds (distance) P-C4' energy: -8.100
flat angles C4'-P-C4' energy: -7.845
flat angles P-C4'-P energy: -2.836
tors. eta vs tors. theta energy: -3.921
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -94.180128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.180128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.296424 (E_RNA)
where:
Base-Base interactions energy: -64.291
where: short stacking energy: -23.136
Base-Backbone interact. energy: -0.107
local terms energy: -29.898418
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -6.918
flat angles P-C4'-P energy: -3.666
tors. eta vs tors. theta energy: -4.274
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: 15
Temperature: 0.900000
Total energy: -107.265431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.265431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.265431 (E_RNA)
where:
Base-Base interactions energy: -71.515
where: short stacking energy: -30.432
Base-Backbone interact. energy: -0.001
local terms energy: -35.749826
where:
bonds (distance) C4'-P energy: -7.568
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -5.405
flat angles P-C4'-P energy: -4.846
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: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -109.004894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.004894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.013302 (E_RNA)
where:
Base-Base interactions energy: -72.688
where: short stacking energy: -31.571
Base-Backbone interact. energy: -1.070
local terms energy: -35.255504
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -7.956
flat angles P-C4'-P energy: -3.203
tors. eta vs tors. theta energy: -7.927
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -106.125239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.125239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.125239 (E_RNA)
where:
Base-Base interactions energy: -76.802
where: short stacking energy: -32.689
Base-Backbone interact. energy: 0.193
local terms energy: -29.516028
where:
bonds (distance) C4'-P energy: -6.350
bonds (distance) P-C4' energy: -6.650
flat angles C4'-P-C4' energy: -3.989
flat angles P-C4'-P energy: -4.264
tors. eta vs tors. theta energy: -8.263
Dist. restrs. and SS energy: -0.000 (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: 15
Temperature: 1.050000
Total energy: -104.507681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.507681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.699053 (E_RNA)
where:
Base-Base interactions energy: -71.700
where: short stacking energy: -29.284
Base-Backbone interact. energy: -1.483
local terms energy: -31.516114
where:
bonds (distance) C4'-P energy: -7.612
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -6.075
flat angles P-C4'-P energy: -2.868
tors. eta vs tors. theta energy: -7.398
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -101.830958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.830958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.847931 (E_RNA)
where:
Base-Base interactions energy: -68.820
where: short stacking energy: -30.870
Base-Backbone interact. energy: -2.288
local terms energy: -30.739544
where:
bonds (distance) C4'-P energy: -5.394
bonds (distance) P-C4' energy: -7.103
flat angles C4'-P-C4' energy: -2.508
flat angles P-C4'-P energy: -7.300
tors. eta vs tors. theta energy: -8.433
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: 15
Temperature: 1.150000
Total energy: -97.579037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.579037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.579037 (E_RNA)
where:
Base-Base interactions energy: -66.338
where: short stacking energy: -26.941
Base-Backbone interact. energy: -0.005
local terms energy: -31.235139
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -5.940
flat angles P-C4'-P energy: -3.535
tors. eta vs tors. theta energy: -7.165
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: 5
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -93.300241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.300241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.300241 (E_RNA)
where:
Base-Base interactions energy: -64.351
where: short stacking energy: -24.725
Base-Backbone interact. energy: -0.917
local terms energy: -28.032243
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -5.961
flat angles C4'-P-C4' energy: -7.197
flat angles P-C4'-P energy: -4.257
tors. eta vs tors. theta energy: -2.871
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -95.928177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.928177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.046492 (E_RNA)
where:
Base-Base interactions energy: -64.652
where: short stacking energy: -27.840
Base-Backbone interact. energy: -0.956
local terms energy: -30.439182
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -5.902
flat angles C4'-P-C4' energy: -7.938
flat angles P-C4'-P energy: -5.517
tors. eta vs tors. theta energy: -5.482
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: 1
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -90.998417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.129248 (E_RNA)
where:
Base-Base interactions energy: -62.247
where: short stacking energy: -23.881
Base-Backbone interact. energy: -0.631
local terms energy: -28.250561
where:
bonds (distance) C4'-P energy: -6.938
bonds (distance) P-C4' energy: -4.642
flat angles C4'-P-C4' energy: -8.867
flat angles P-C4'-P energy: -3.003
tors. eta vs tors. theta energy: -4.800
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: 10, replica: 6
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -93.176405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.176405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.176405 (E_RNA)
where:
Base-Base interactions energy: -65.682
where: short stacking energy: -27.051
Base-Backbone interact. energy: -0.041
local terms energy: -27.453766
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -4.008
flat angles C4'-P-C4' energy: -7.039
flat angles P-C4'-P energy: -2.594
tors. eta vs tors. theta energy: -6.076
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: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -106.736362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.736362 (E_RNA)
where:
Base-Base interactions energy: -70.053
where: short stacking energy: -30.344
Base-Backbone interact. energy: -0.571
local terms energy: -36.112810
where:
bonds (distance) C4'-P energy: -6.826
bonds (distance) P-C4' energy: -8.590
flat angles C4'-P-C4' energy: -7.308
flat angles P-C4'-P energy: -4.194
tors. eta vs tors. theta energy: -9.195
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -105.707086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.707086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.707086 (E_RNA)
where:
Base-Base interactions energy: -70.445
where: short stacking energy: -27.163
Base-Backbone interact. energy: -0.595
local terms energy: -34.666385
where:
bonds (distance) C4'-P energy: -7.692
bonds (distance) P-C4' energy: -7.266
flat angles C4'-P-C4' energy: -8.018
flat angles P-C4'-P energy: -3.307
tors. eta vs tors. theta energy: -8.383
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: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -102.043109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.043109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.051609 (E_RNA)
where:
Base-Base interactions energy: -68.395
where: short stacking energy: -26.764
Base-Backbone interact. energy: -1.612
local terms energy: -32.044231
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -6.625
flat angles C4'-P-C4' energy: -7.220
flat angles P-C4'-P energy: -1.729
tors. eta vs tors. theta energy: -8.911
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: 16
Temperature: 1.050000
Total energy: -105.144234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.144234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.197422 (E_RNA)
where:
Base-Base interactions energy: -70.161
where: short stacking energy: -28.875
Base-Backbone interact. energy: -0.487
local terms energy: -34.550077
where:
bonds (distance) C4'-P energy: -6.235
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -4.502
flat angles P-C4'-P energy: -7.277
tors. eta vs tors. theta energy: -7.663
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: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -101.424216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.717763 (E_RNA)
where:
Base-Base interactions energy: -67.751
where: short stacking energy: -30.089
Base-Backbone interact. energy: -0.220
local terms energy: -33.746746
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.262
flat angles C4'-P-C4' energy: -5.520
flat angles P-C4'-P energy: -6.142
tors. eta vs tors. theta energy: -7.085
Dist. restrs. and SS energy: 0.294 (S_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: 16
Temperature: 1.150000
Total energy: -98.065537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.065537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.131304 (E_RNA)
where:
Base-Base interactions energy: -67.084
where: short stacking energy: -29.031
Base-Backbone interact. energy: -0.211
local terms energy: -30.835928
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -4.989
flat angles C4'-P-C4' energy: -5.040
flat angles P-C4'-P energy: -6.098
tors. eta vs tors. theta energy: -7.229
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: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -99.278890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.278890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.284110 (E_RNA)
where:
Base-Base interactions energy: -65.361
where: short stacking energy: -26.027
Base-Backbone interact. energy: -0.221
local terms energy: -33.702896
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -6.712
flat angles P-C4'-P energy: -2.849
tors. eta vs tors. theta energy: -7.716
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: 5
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -93.952528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.029695 (E_RNA)
where:
Base-Base interactions energy: -63.193
where: short stacking energy: -23.460
Base-Backbone interact. energy: -1.389
local terms energy: -29.447876
where:
bonds (distance) C4'-P energy: -3.779
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -6.399
flat angles P-C4'-P energy: -4.983
tors. eta vs tors. theta energy: -5.847
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: 9, replica: 6
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -91.704102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.704102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.828533 (E_RNA)
where:
Base-Base interactions energy: -64.242
where: short stacking energy: -34.014
Base-Backbone interact. energy: -0.028
local terms energy: -27.558756
where:
bonds (distance) C4'-P energy: -5.047
bonds (distance) P-C4' energy: -8.041
flat angles C4'-P-C4' energy: -5.008
flat angles P-C4'-P energy: -3.758
tors. eta vs tors. theta energy: -5.704
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: 10, replica: 1
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -97.529171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.529171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.561083 (E_RNA)
where:
Base-Base interactions energy: -65.051
where: short stacking energy: -22.469
Base-Backbone interact. energy: -0.537
local terms energy: -31.972702
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -7.333
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: -3.929
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -106.186705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.186705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.186705 (E_RNA)
where:
Base-Base interactions energy: -65.711
where: short stacking energy: -25.137
Base-Backbone interact. energy: -2.000
local terms energy: -38.475839
where:
bonds (distance) C4'-P energy: -7.266
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -8.407
flat angles P-C4'-P energy: -7.076
tors. eta vs tors. theta energy: -7.105
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -108.128933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.128933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.233486 (E_RNA)
where:
Base-Base interactions energy: -70.606
where: short stacking energy: -28.465
Base-Backbone interact. energy: -0.840
local terms energy: -36.787806
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -8.548
flat angles C4'-P-C4' energy: -7.582
flat angles P-C4'-P energy: -6.309
tors. eta vs tors. theta energy: -7.545
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: 3, replica: 9
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -105.761274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.761274 (E_RNA)
where:
Base-Base interactions energy: -63.894
where: short stacking energy: -28.479
Base-Backbone interact. energy: -1.473
local terms energy: -40.394404
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -8.129
flat angles P-C4'-P energy: -6.975
tors. eta vs tors. theta energy: -9.547
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -105.691384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.809421 (E_RNA)
where:
Base-Base interactions energy: -69.777
where: short stacking energy: -28.458
Base-Backbone interact. energy: -1.422
local terms energy: -34.609585
where:
bonds (distance) C4'-P energy: -6.979
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -7.473
flat angles P-C4'-P energy: -3.747
tors. eta vs tors. theta energy: -8.397
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: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -98.927710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.927710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.945816 (E_RNA)
where:
Base-Base interactions energy: -67.565
where: short stacking energy: -24.681
Base-Backbone interact. energy: -1.026
local terms energy: -30.354938
where:
bonds (distance) C4'-P energy: -7.394
bonds (distance) P-C4' energy: -4.840
flat angles C4'-P-C4' energy: -5.552
flat angles P-C4'-P energy: -5.176
tors. eta vs tors. theta energy: -7.393
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -97.050691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.050691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.167659 (E_RNA)
where:
Base-Base interactions energy: -64.731
where: short stacking energy: -24.212
Base-Backbone interact. energy: -0.080
local terms energy: -32.356912
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -5.194
flat angles C4'-P-C4' energy: -7.885
flat angles P-C4'-P energy: -3.428
tors. eta vs tors. theta energy: -8.261
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -98.947543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.947543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.977966 (E_RNA)
where:
Base-Base interactions energy: -66.609
where: short stacking energy: -33.924
Base-Backbone interact. energy: -0.001
local terms energy: -32.368546
where:
bonds (distance) C4'-P energy: -7.257
bonds (distance) P-C4' energy: -5.720
flat angles C4'-P-C4' energy: -7.534
flat angles P-C4'-P energy: -6.069
tors. eta vs tors. theta energy: -5.789
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -93.726596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.726596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.777721 (E_RNA)
where:
Base-Base interactions energy: -62.231
where: short stacking energy: -23.185
Base-Backbone interact. energy: -0.001
local terms energy: -31.545578
where:
bonds (distance) C4'-P energy: -7.426
bonds (distance) P-C4' energy: -9.295
flat angles C4'-P-C4' energy: -8.724
flat angles P-C4'-P energy: -1.148
tors. eta vs tors. theta energy: -4.952
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -97.003348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.443009 (E_RNA)
where:
Base-Base interactions energy: -64.869
where: short stacking energy: -30.084
Base-Backbone interact. energy: -0.184
local terms energy: -32.390314
where:
bonds (distance) C4'-P energy: -3.482
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -7.264
flat angles P-C4'-P energy: -3.915
tors. eta vs tors. theta energy: -7.916
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -83.496778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.496778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.757771 (E_RNA)
where:
Base-Base interactions energy: -53.242
where: short stacking energy: -24.558
Base-Backbone interact. energy: 0.110
local terms energy: -35.625593
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -8.295
flat angles P-C4'-P energy: -5.654
tors. eta vs tors. theta energy: -5.473
Dist. restrs. and SS energy: 5.261 (S_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: -110.467746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.467746 (E_RNA)
where:
Base-Base interactions energy: -70.527
where: short stacking energy: -28.459
Base-Backbone interact. energy: -1.393
local terms energy: -38.547874
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -8.531
flat angles P-C4'-P energy: -4.860
tors. eta vs tors. theta energy: -7.541
Dist. restrs. and SS energy: 0.000 (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: 18
Temperature: 0.950000
Total energy: -108.221558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.221558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.221558 (E_RNA)
where:
Base-Base interactions energy: -68.994
where: short stacking energy: -30.139
Base-Backbone interact. energy: -0.684
local terms energy: -38.543534
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.286
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -8.895
Dist. restrs. and SS energy: 0.000 (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: 18
Temperature: 1.000000
Total energy: -103.453228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.453228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.453228 (E_RNA)
where:
Base-Base interactions energy: -72.422
where: short stacking energy: -32.406
Base-Backbone interact. energy: -0.327
local terms energy: -30.704638
where:
bonds (distance) C4'-P energy: -7.327
bonds (distance) P-C4' energy: -2.287
flat angles C4'-P-C4' energy: -6.642
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -8.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -101.580737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.580737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.598739 (E_RNA)
where:
Base-Base interactions energy: -68.188
where: short stacking energy: -26.006
Base-Backbone interact. energy: -0.458
local terms energy: -32.952501
where:
bonds (distance) C4'-P energy: -5.492
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -8.108
flat angles P-C4'-P energy: -5.174
tors. eta vs tors. theta energy: -5.986
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -93.556843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.556843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.738035 (E_RNA)
where:
Base-Base interactions energy: -61.560
where: short stacking energy: -30.640
Base-Backbone interact. energy: -0.005
local terms energy: -32.172708
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -6.094
flat angles P-C4'-P energy: -6.092
tors. eta vs tors. theta energy: -4.210
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: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -98.384540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.384540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.384540 (E_RNA)
where:
Base-Base interactions energy: -68.572
where: short stacking energy: -26.961
Base-Backbone interact. energy: -0.006
local terms energy: -29.806404
where:
bonds (distance) C4'-P energy: -6.450
bonds (distance) P-C4' energy: -7.001
flat angles C4'-P-C4' energy: -4.544
flat angles P-C4'-P energy: -4.946
tors. eta vs tors. theta energy: -6.865
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -95.314652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.314652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.432044 (E_RNA)
where:
Base-Base interactions energy: -59.677
where: short stacking energy: -21.577
Base-Backbone interact. energy: -0.219
local terms energy: -35.535325
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.947
flat angles P-C4'-P energy: -5.023
tors. eta vs tors. theta energy: -6.798
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -93.866076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.866076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.881206 (E_RNA)
where:
Base-Base interactions energy: -60.372
where: short stacking energy: -26.979
Base-Backbone interact. energy: -0.000
local terms energy: -33.509055
where:
bonds (distance) C4'-P energy: -6.674
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -8.542
flat angles P-C4'-P energy: -5.278
tors. eta vs tors. theta energy: -4.829
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -106.916220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.916220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.011454 (E_RNA)
where:
Base-Base interactions energy: -69.556
where: short stacking energy: -29.548
Base-Backbone interact. energy: -1.333
local terms energy: -36.122812
where:
bonds (distance) C4'-P energy: -6.507
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.843
flat angles P-C4'-P energy: -5.760
tors. eta vs tors. theta energy: -7.351
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: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -86.095153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.095153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.721627 (E_RNA)
where:
Base-Base interactions energy: -58.151
where: short stacking energy: -26.216
Base-Backbone interact. energy: -0.123
local terms energy: -28.447522
where:
bonds (distance) C4'-P energy: -1.564
bonds (distance) P-C4' energy: -7.087
flat angles C4'-P-C4' energy: -5.925
flat angles P-C4'-P energy: -5.051
tors. eta vs tors. theta energy: -8.821
Dist. restrs. and SS energy: 0.626 (S_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: -110.048837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.048837 (E_RNA)
where:
Base-Base interactions energy: -71.745
where: short stacking energy: -31.301
Base-Backbone interact. energy: -0.003
local terms energy: -38.300310
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -3.046
tors. eta vs tors. theta energy: -9.721
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -104.458415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.458415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.458415 (E_RNA)
where:
Base-Base interactions energy: -66.942
where: short stacking energy: -27.514
Base-Backbone interact. energy: -0.747
local terms energy: -36.769549
where:
bonds (distance) C4'-P energy: -8.929
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -7.189
flat angles P-C4'-P energy: -5.119
tors. eta vs tors. theta energy: -7.393
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -100.304322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.304322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.308615 (E_RNA)
where:
Base-Base interactions energy: -66.220
where: short stacking energy: -25.298
Base-Backbone interact. energy: -0.818
local terms energy: -33.270655
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -7.291
flat angles C4'-P-C4' energy: -4.160
flat angles P-C4'-P energy: -7.708
tors. eta vs tors. theta energy: -6.160
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -103.874372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.874372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.880235 (E_RNA)
where:
Base-Base interactions energy: -71.133
where: short stacking energy: -27.982
Base-Backbone interact. energy: -0.006
local terms energy: -32.741279
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.771
flat angles C4'-P-C4' energy: -6.887
flat angles P-C4'-P energy: -3.765
tors. eta vs tors. theta energy: -6.939
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -102.058691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.058691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.161106 (E_RNA)
where:
Base-Base interactions energy: -66.255
where: short stacking energy: -25.301
Base-Backbone interact. energy: -0.998
local terms energy: -34.907556
where:
bonds (distance) C4'-P energy: -7.518
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.375
flat angles P-C4'-P energy: -4.365
tors. eta vs tors. theta energy: -7.247
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: 6, replica: 6
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -97.098465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.098465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.116550 (E_RNA)
where:
Base-Base interactions energy: -63.741
where: short stacking energy: -25.359
Base-Backbone interact. energy: -1.209
local terms energy: -32.166991
where:
bonds (distance) C4'-P energy: -6.661
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -5.437
flat angles P-C4'-P energy: -4.426
tors. eta vs tors. theta energy: -8.672
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -100.061345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.061345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.178956 (E_RNA)
where:
Base-Base interactions energy: -67.961
where: short stacking energy: -29.814
Base-Backbone interact. energy: -1.461
local terms energy: -30.756804
where:
bonds (distance) C4'-P energy: -5.659
bonds (distance) P-C4' energy: -4.889
flat angles C4'-P-C4' energy: -4.304
flat angles P-C4'-P energy: -6.443
tors. eta vs tors. theta energy: -9.463
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: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -92.140342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.140342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.140342 (E_RNA)
where:
Base-Base interactions energy: -62.254
where: short stacking energy: -25.154
Base-Backbone interact. energy: -0.219
local terms energy: -29.667277
where:
bonds (distance) C4'-P energy: -5.609
bonds (distance) P-C4' energy: -6.008
flat angles C4'-P-C4' energy: -6.144
flat angles P-C4'-P energy: -3.900
tors. eta vs tors. theta energy: -8.007
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -93.772451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.772451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.958556 (E_RNA)
where:
Base-Base interactions energy: -64.745
where: short stacking energy: -23.881
Base-Backbone interact. energy: -0.594
local terms energy: -28.619809
where:
bonds (distance) C4'-P energy: -4.230
bonds (distance) P-C4' energy: -7.514
flat angles C4'-P-C4' energy: -6.194
flat angles P-C4'-P energy: -3.558
tors. eta vs tors. theta energy: -7.124
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: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -88.479005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.479005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.717707 (E_RNA)
where:
Base-Base interactions energy: -57.473
where: short stacking energy: -18.215
Base-Backbone interact. energy: -1.106
local terms energy: -30.138933
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -6.672
flat angles P-C4'-P energy: -4.462
tors. eta vs tors. theta energy: -3.270
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -110.839613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.839613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.839613 (E_RNA)
where:
Base-Base interactions energy: -71.782
where: short stacking energy: -31.695
Base-Backbone interact. energy: -0.017
local terms energy: -39.040541
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -8.571
flat angles P-C4'-P energy: -5.824
tors. eta vs tors. theta energy: -7.871
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -105.209048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.282292 (E_RNA)
where:
Base-Base interactions energy: -72.102
where: short stacking energy: -28.259
Base-Backbone interact. energy: -1.512
local terms energy: -31.667979
where:
bonds (distance) C4'-P energy: -7.584
bonds (distance) P-C4' energy: -8.358
flat angles C4'-P-C4' energy: -7.212
flat angles P-C4'-P energy: -3.192
tors. eta vs tors. theta energy: -5.323
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -99.686540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.686540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.689988 (E_RNA)
where:
Base-Base interactions energy: -61.217
where: short stacking energy: -21.196
Base-Backbone interact. energy: -1.824
local terms energy: -36.648972
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -5.878
flat angles P-C4'-P energy: -5.843
tors. eta vs tors. theta energy: -7.898
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -102.318192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.318192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.324704 (E_RNA)
where:
Base-Base interactions energy: -68.104
where: short stacking energy: -25.280
Base-Backbone interact. energy: -0.587
local terms energy: -33.633460
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -7.100
flat angles C4'-P-C4' energy: -7.225
flat angles P-C4'-P energy: -6.164
tors. eta vs tors. theta energy: -5.788
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -102.565977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.565977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.565977 (E_RNA)
where:
Base-Base interactions energy: -67.639
where: short stacking energy: -25.495
Base-Backbone interact. energy: 0.202
local terms energy: -35.128782
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.752
flat angles P-C4'-P energy: -4.968
tors. eta vs tors. theta energy: -5.504
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -106.475955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.475955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.475955 (E_RNA)
where:
Base-Base interactions energy: -72.930
where: short stacking energy: -31.611
Base-Backbone interact. energy: -0.061
local terms energy: -33.484116
where:
bonds (distance) C4'-P energy: -6.607
bonds (distance) P-C4' energy: -7.107
flat angles C4'-P-C4' energy: -6.602
flat angles P-C4'-P energy: -4.602
tors. eta vs tors. theta energy: -8.566
Dist. restrs. and SS energy: 0.000 (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: 20
Temperature: 1.200000
Total energy: -96.714972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.714972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.750128 (E_RNA)
where:
Base-Base interactions energy: -62.876
where: short stacking energy: -29.372
Base-Backbone interact. energy: -0.000
local terms energy: -33.874308
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -7.190
flat angles C4'-P-C4' energy: -4.575
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -9.184
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: 4
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -100.633783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.633783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.633783 (E_RNA)
where:
Base-Base interactions energy: -64.321
where: short stacking energy: -25.748
Base-Backbone interact. energy: -0.040
local terms energy: -36.272190
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -8.605
flat angles P-C4'-P energy: -3.557
tors. eta vs tors. theta energy: -7.013
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -92.271026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.271026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.317094 (E_RNA)
where:
Base-Base interactions energy: -61.795
where: short stacking energy: -21.349
Base-Backbone interact. energy: -0.059
local terms energy: -30.462877
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -5.732
flat angles C4'-P-C4' energy: -4.826
flat angles P-C4'-P energy: -5.932
tors. eta vs tors. theta energy: -5.709
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: 10, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -90.047290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.047290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.180859 (E_RNA)
where:
Base-Base interactions energy: -60.327
where: short stacking energy: -23.855
Base-Backbone interact. energy: -0.282
local terms energy: -29.572317
where:
bonds (distance) C4'-P energy: -5.377
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -6.998
flat angles P-C4'-P energy: -3.131
tors. eta vs tors. theta energy: -5.637
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: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -109.711900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.711900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.809371 (E_RNA)
where:
Base-Base interactions energy: -70.459
where: short stacking energy: -30.349
Base-Backbone interact. energy: -1.045
local terms energy: -38.306022
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.261
flat angles P-C4'-P energy: -7.113
tors. eta vs tors. theta energy: -6.787
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -102.888676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.888676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.978418 (E_RNA)
where:
Base-Base interactions energy: -67.458
where: short stacking energy: -27.279
Base-Backbone interact. energy: -0.001
local terms energy: -35.519558
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -8.300
flat angles P-C4'-P energy: -3.249
tors. eta vs tors. theta energy: -6.687
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: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -106.168348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.168348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.168348 (E_RNA)
where:
Base-Base interactions energy: -70.103
where: short stacking energy: -27.754
Base-Backbone interact. energy: -0.018
local terms energy: -36.047046
where:
bonds (distance) C4'-P energy: -7.286
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -8.379
flat angles P-C4'-P energy: -4.900
tors. eta vs tors. theta energy: -6.677
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: 4, replica: 6
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -102.000492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.000492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.030168 (E_RNA)
where:
Base-Base interactions energy: -66.498
where: short stacking energy: -29.287
Base-Backbone interact. energy: -0.070
local terms energy: -35.461303
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -8.073
flat angles P-C4'-P energy: -5.344
tors. eta vs tors. theta energy: -6.030
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -100.416376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.416376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.418692 (E_RNA)
where:
Base-Base interactions energy: -65.834
where: short stacking energy: -26.340
Base-Backbone interact. energy: -0.537
local terms energy: -34.048010
where:
bonds (distance) C4'-P energy: -5.323
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -7.575
flat angles P-C4'-P energy: -4.295
tors. eta vs tors. theta energy: -7.513
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -99.987308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.987308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.987308 (E_RNA)
where:
Base-Base interactions energy: -67.573
where: short stacking energy: -28.273
Base-Backbone interact. energy: -0.000
local terms energy: -32.413605
where:
bonds (distance) C4'-P energy: -5.990
bonds (distance) P-C4' energy: -6.477
flat angles C4'-P-C4' energy: -8.570
flat angles P-C4'-P energy: -6.209
tors. eta vs tors. theta energy: -5.168
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -102.368579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.368579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.368579 (E_RNA)
where:
Base-Base interactions energy: -65.875
where: short stacking energy: -25.619
Base-Backbone interact. energy: -0.913
local terms energy: -35.581254
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -5.610
flat angles C4'-P-C4' energy: -8.622
flat angles P-C4'-P energy: -6.473
tors. eta vs tors. theta energy: -6.701
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -98.980673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.980673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.021150 (E_RNA)
where:
Base-Base interactions energy: -66.453
where: short stacking energy: -21.821
Base-Backbone interact. energy: -0.001
local terms energy: -32.567022
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -5.213
flat angles C4'-P-C4' energy: -9.306
flat angles P-C4'-P energy: -2.885
tors. eta vs tors. theta energy: -8.499
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -91.625424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.625424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.649872 (E_RNA)
where:
Base-Base interactions energy: -63.493
where: short stacking energy: -27.761
Base-Backbone interact. energy: -0.000
local terms energy: -28.156908
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -5.961
flat angles C4'-P-C4' energy: -5.374
flat angles P-C4'-P energy: -5.199
tors. eta vs tors. theta energy: -5.330
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -94.079709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.085279 (E_RNA)
where:
Base-Base interactions energy: -62.634
where: short stacking energy: -22.657
Base-Backbone interact. energy: -0.010
local terms energy: -31.441546
where:
bonds (distance) C4'-P energy: -6.229
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -6.469
flat angles P-C4'-P energy: -5.205
tors. eta vs tors. theta energy: -4.644
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -109.119278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.119278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.119278 (E_RNA)
where:
Base-Base interactions energy: -71.286
where: short stacking energy: -28.295
Base-Backbone interact. energy: -0.335
local terms energy: -37.497602
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -8.637
flat angles C4'-P-C4' energy: -7.788
flat angles P-C4'-P energy: -6.425
tors. eta vs tors. theta energy: -7.097
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -106.310553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.310553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.372451 (E_RNA)
where:
Base-Base interactions energy: -69.447
where: short stacking energy: -28.174
Base-Backbone interact. energy: -1.362
local terms energy: -35.563366
where:
bonds (distance) C4'-P energy: -7.580
bonds (distance) P-C4' energy: -8.861
flat angles C4'-P-C4' energy: -7.776
flat angles P-C4'-P energy: -4.512
tors. eta vs tors. theta energy: -6.834
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: 3, replica: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -107.709438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.709438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.709438 (E_RNA)
where:
Base-Base interactions energy: -72.217
where: short stacking energy: -30.759
Base-Backbone interact. energy: -0.160
local terms energy: -35.332675
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -8.164
flat angles C4'-P-C4' energy: -7.840
flat angles P-C4'-P energy: -3.427
tors. eta vs tors. theta energy: -8.579
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -102.280240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.280240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.297176 (E_RNA)
where:
Base-Base interactions energy: -69.875
where: short stacking energy: -27.438
Base-Backbone interact. energy: -0.807
local terms energy: -31.615658
where:
bonds (distance) C4'-P energy: -3.662
bonds (distance) P-C4' energy: -8.888
flat angles C4'-P-C4' energy: -6.807
flat angles P-C4'-P energy: -5.612
tors. eta vs tors. theta energy: -6.647
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -109.705898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.705898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.740956 (E_RNA)
where:
Base-Base interactions energy: -74.410
where: short stacking energy: -30.798
Base-Backbone interact. energy: -0.121
local terms energy: -35.209147
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -7.947
flat angles C4'-P-C4' energy: -7.135
flat angles P-C4'-P energy: -5.426
tors. eta vs tors. theta energy: -6.732
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -98.552299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.552299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.601660 (E_RNA)
where:
Base-Base interactions energy: -67.934
where: short stacking energy: -28.704
Base-Backbone interact. energy: -0.662
local terms energy: -30.006260
where:
bonds (distance) C4'-P energy: -5.361
bonds (distance) P-C4' energy: -3.964
flat angles C4'-P-C4' energy: -7.759
flat angles P-C4'-P energy: -5.158
tors. eta vs tors. theta energy: -7.765
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -91.639939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.639939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.646609 (E_RNA)
where:
Base-Base interactions energy: -59.791
where: short stacking energy: -21.766
Base-Backbone interact. energy: -0.013
local terms energy: -31.842018
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -7.781
flat angles C4'-P-C4' energy: -7.353
flat angles P-C4'-P energy: -3.637
tors. eta vs tors. theta energy: -5.251
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: 22
Temperature: 1.250000
Total energy: -88.316788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.316788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.316788 (E_RNA)
where:
Base-Base interactions energy: -58.257
where: short stacking energy: -23.494
Base-Backbone interact. energy: -1.069
local terms energy: -28.990346
where:
bonds (distance) C4'-P energy: -6.429
bonds (distance) P-C4' energy: -7.291
flat angles C4'-P-C4' energy: -4.634
flat angles P-C4'-P energy: -4.967
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: 9, replica: 1
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -97.263140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.301319 (E_RNA)
where:
Base-Base interactions energy: -63.615
where: short stacking energy: -22.613
Base-Backbone interact. energy: -1.131
local terms energy: -32.554928
where:
bonds (distance) C4'-P energy: -4.264
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.661
flat angles P-C4'-P energy: -3.717
tors. eta vs tors. theta energy: -7.822
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: 4
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -90.555771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.555771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.604927 (E_RNA)
where:
Base-Base interactions energy: -61.666
where: short stacking energy: -23.196
Base-Backbone interact. energy: -0.635
local terms energy: -28.303386
where:
bonds (distance) C4'-P energy: -4.065
bonds (distance) P-C4' energy: -7.122
flat angles C4'-P-C4' energy: -7.239
flat angles P-C4'-P energy: -4.536
tors. eta vs tors. theta energy: -5.341
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -103.774770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.774770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.774770 (E_RNA)
where:
Base-Base interactions energy: -72.489
where: short stacking energy: -29.846
Base-Backbone interact. energy: -0.002
local terms energy: -31.283716
where:
bonds (distance) C4'-P energy: -5.874
bonds (distance) P-C4' energy: -6.147
flat angles C4'-P-C4' energy: -7.149
flat angles P-C4'-P energy: -5.247
tors. eta vs tors. theta energy: -6.867
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -106.434680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.434680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.441413 (E_RNA)
where:
Base-Base interactions energy: -70.938
where: short stacking energy: -28.384
Base-Backbone interact. energy: -0.757
local terms energy: -34.746409
where:
bonds (distance) C4'-P energy: -5.298
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -7.430
flat angles P-C4'-P energy: -5.573
tors. eta vs tors. theta energy: -7.383
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: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -103.324423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.349485 (E_RNA)
where:
Base-Base interactions energy: -67.696
where: short stacking energy: -25.764
Base-Backbone interact. energy: -0.189
local terms energy: -35.464406
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -7.631
flat angles C4'-P-C4' energy: -8.171
flat angles P-C4'-P energy: -4.806
tors. eta vs tors. theta energy: -6.246
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: 10
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -102.675359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.675359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.694854 (E_RNA)
where:
Base-Base interactions energy: -65.174
where: short stacking energy: -24.944
Base-Backbone interact. energy: -0.955
local terms energy: -36.566081
where:
bonds (distance) C4'-P energy: -9.161
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -6.560
flat angles P-C4'-P energy: -5.235
tors. eta vs tors. theta energy: -7.178
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: 8
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -99.704948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.704948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.704948 (E_RNA)
where:
Base-Base interactions energy: -65.817
where: short stacking energy: -25.856
Base-Backbone interact. energy: -0.777
local terms energy: -33.111487
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -6.062
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -4.885
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -94.435103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.435103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.487687 (E_RNA)
where:
Base-Base interactions energy: -61.016
where: short stacking energy: -22.116
Base-Backbone interact. energy: -1.073
local terms energy: -32.399263
where:
bonds (distance) C4'-P energy: -4.529
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -7.931
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -6.113
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -97.756567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.756567 (E_RNA)
where:
Base-Base interactions energy: -61.744
where: short stacking energy: -24.544
Base-Backbone interact. energy: -0.006
local terms energy: -36.006651
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -6.811
flat angles C4'-P-C4' energy: -8.426
flat angles P-C4'-P energy: -5.386
tors. eta vs tors. theta energy: -7.209
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -93.805008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.805008 (E_RNA)
where:
Base-Base interactions energy: -58.497
where: short stacking energy: -20.854
Base-Backbone interact. energy: -0.158
local terms energy: -35.150086
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -7.122
flat angles P-C4'-P energy: -4.838
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -97.581158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.641647 (E_RNA)
where:
Base-Base interactions energy: -66.374
where: short stacking energy: -30.699
Base-Backbone interact. energy: -0.574
local terms energy: -30.693425
where:
bonds (distance) C4'-P energy: -5.865
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -6.423
flat angles P-C4'-P energy: -4.066
tors. eta vs tors. theta energy: -4.994
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: 10, replica: 4
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -88.570124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.570124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.570124 (E_RNA)
where:
Base-Base interactions energy: -60.607
where: short stacking energy: -21.587
Base-Backbone interact. energy: -1.087
local terms energy: -26.876959
where:
bonds (distance) C4'-P energy: -4.902
bonds (distance) P-C4' energy: -3.428
flat angles C4'-P-C4' energy: -9.240
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -3.893
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -110.215576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.215576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.346296 (E_RNA)
where:
Base-Base interactions energy: -72.795
where: short stacking energy: -28.978
Base-Backbone interact. energy: -1.153
local terms energy: -36.398196
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -8.387
flat angles P-C4'-P energy: -4.530
tors. eta vs tors. theta energy: -7.672
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: 24
Temperature: 0.950000
Total energy: -104.216860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.216860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.216860 (E_RNA)
where:
Base-Base interactions energy: -68.868
where: short stacking energy: -28.899
Base-Backbone interact. energy: -0.011
local terms energy: -35.338447
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -8.564
flat angles P-C4'-P energy: -3.790
tors. eta vs tors. theta energy: -5.416
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -104.815786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.815786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.815786 (E_RNA)
where:
Base-Base interactions energy: -70.977
where: short stacking energy: -30.017
Base-Backbone interact. energy: -0.006
local terms energy: -33.832320
where:
bonds (distance) C4'-P energy: -7.554
bonds (distance) P-C4' energy: -6.551
flat angles C4'-P-C4' energy: -6.755
flat angles P-C4'-P energy: -4.986
tors. eta vs tors. theta energy: -7.987
Dist. restrs. and SS energy: 0.000 (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: 24
Temperature: 1.050000
Total energy: -106.459242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.459242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.462691 (E_RNA)
where:
Base-Base interactions energy: -71.254
where: short stacking energy: -31.831
Base-Backbone interact. energy: -0.000
local terms energy: -35.208528
where:
bonds (distance) C4'-P energy: -7.754
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -6.625
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -6.299
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: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -100.876463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.876463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977873 (E_RNA)
where:
Base-Base interactions energy: -63.934
where: short stacking energy: -24.047
Base-Backbone interact. energy: -0.499
local terms energy: -36.544989
where:
bonds (distance) C4'-P energy: -7.539
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -9.153
flat angles P-C4'-P energy: -3.310
tors. eta vs tors. theta energy: -8.161
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: 6, replica: 5
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -96.292618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.292618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.292618 (E_RNA)
where:
Base-Base interactions energy: -63.516
where: short stacking energy: -22.418
Base-Backbone interact. energy: -0.040
local terms energy: -32.735831
where:
bonds (distance) C4'-P energy: -7.642
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -8.002
flat angles P-C4'-P energy: -4.171
tors. eta vs tors. theta energy: -4.030
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -96.223085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.223085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.240141 (E_RNA)
where:
Base-Base interactions energy: -63.635
where: short stacking energy: -23.569
Base-Backbone interact. energy: 0.065
local terms energy: -32.670741
where:
bonds (distance) C4'-P energy: -4.441
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -8.485
flat angles P-C4'-P energy: -6.089
tors. eta vs tors. theta energy: -4.547
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -84.150873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.150873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.117203 (E_RNA)
where:
Base-Base interactions energy: -53.870
where: short stacking energy: -23.010
Base-Backbone interact. energy: -0.099
local terms energy: -33.148421
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -8.479
flat angles P-C4'-P energy: -2.329
tors. eta vs tors. theta energy: -5.705
Dist. restrs. and SS energy: 2.966 (S_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: 24
Temperature: 1.300000
Total energy: -87.887621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.887621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.033072 (E_RNA)
where:
Base-Base interactions energy: -61.870
where: short stacking energy: -19.970
Base-Backbone interact. energy: -0.334
local terms energy: -25.829363
where:
bonds (distance) C4'-P energy: -5.530
bonds (distance) P-C4' energy: -6.418
flat angles C4'-P-C4' energy: -7.615
flat angles P-C4'-P energy: -3.035
tors. eta vs tors. theta energy: -3.230
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -83.469774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.526387 (E_RNA)
where:
Base-Base interactions energy: -52.593
where: short stacking energy: -17.445
Base-Backbone interact. energy: -0.188
local terms energy: -30.746066
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.612
flat angles P-C4'-P energy: -2.816
tors. eta vs tors. theta energy: -4.775
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: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -103.915976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.915976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.915976 (E_RNA)
where:
Base-Base interactions energy: -72.289
where: short stacking energy: -30.741
Base-Backbone interact. energy: -0.234
local terms energy: -31.393437
where:
bonds (distance) C4'-P energy: -4.719
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -9.270
flat angles P-C4'-P energy: -0.827
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: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -107.151389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.151389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.155937 (E_RNA)
where:
Base-Base interactions energy: -71.988
where: short stacking energy: -29.860
Base-Backbone interact. energy: -1.018
local terms energy: -34.150089
where:
bonds (distance) C4'-P energy: -6.148
bonds (distance) P-C4' energy: -7.858
flat angles C4'-P-C4' energy: -7.059
flat angles P-C4'-P energy: -6.608
tors. eta vs tors. theta energy: -6.477
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -106.950864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.950864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.950864 (E_RNA)
where:
Base-Base interactions energy: -72.705
where: short stacking energy: -29.861
Base-Backbone interact. energy: 0.114
local terms energy: -34.359498
where:
bonds (distance) C4'-P energy: -8.060
bonds (distance) P-C4' energy: -6.870
flat angles C4'-P-C4' energy: -7.544
flat angles P-C4'-P energy: -4.617
tors. eta vs tors. theta energy: -7.268
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: 4, replica: 8
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -102.857236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.857236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.857236 (E_RNA)
where:
Base-Base interactions energy: -69.539
where: short stacking energy: -29.073
Base-Backbone interact. energy: -0.000
local terms energy: -33.318438
where:
bonds (distance) C4'-P energy: -5.954
bonds (distance) P-C4' energy: -7.824
flat angles C4'-P-C4' energy: -8.801
flat angles P-C4'-P energy: -2.084
tors. eta vs tors. theta energy: -8.656
Dist. restrs. and SS energy: 0.000 (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: 25
Temperature: 1.100000
Total energy: -99.554882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.554882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.566369 (E_RNA)
where:
Base-Base interactions energy: -63.931
where: short stacking energy: -25.980
Base-Backbone interact. energy: -1.127
local terms energy: -34.508399
where:
bonds (distance) C4'-P energy: -7.447
bonds (distance) P-C4' energy: -6.734
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -5.812
tors. eta vs tors. theta energy: -6.584
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -98.699049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.699049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.699049 (E_RNA)
where:
Base-Base interactions energy: -70.867
where: short stacking energy: -29.425
Base-Backbone interact. energy: -0.257
local terms energy: -27.575728
where:
bonds (distance) C4'-P energy: -6.689
bonds (distance) P-C4' energy: -5.199
flat angles C4'-P-C4' energy: -4.646
flat angles P-C4'-P energy: -4.032
tors. eta vs tors. theta energy: -7.010
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -96.933410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.933410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.033414 (E_RNA)
where:
Base-Base interactions energy: -62.940
where: short stacking energy: -25.684
Base-Backbone interact. energy: -0.475
local terms energy: -33.618759
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -8.576
flat angles C4'-P-C4' energy: -5.005
flat angles P-C4'-P energy: -5.889
tors. eta vs tors. theta energy: -7.359
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: 25
Temperature: 1.250000
Total energy: -99.599977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.599977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.599977 (E_RNA)
where:
Base-Base interactions energy: -65.473
where: short stacking energy: -26.552
Base-Backbone interact. energy: -0.001
local terms energy: -34.125956
where:
bonds (distance) C4'-P energy: -7.149
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -4.266
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -8.375
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -96.444589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.444589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.481762 (E_RNA)
where:
Base-Base interactions energy: -67.191
where: short stacking energy: -28.866
Base-Backbone interact. energy: -0.177
local terms energy: -29.114625
where:
bonds (distance) C4'-P energy: -6.342
bonds (distance) P-C4' energy: -6.503
flat angles C4'-P-C4' energy: -7.704
flat angles P-C4'-P energy: 0.038
tors. eta vs tors. theta energy: -8.604
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: 9
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -58.925596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.925596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -59.718431 (E_RNA)
where:
Base-Base interactions energy: -42.182
where: short stacking energy: -14.783
Base-Backbone interact. energy: -0.227
local terms energy: -17.309577
where:
bonds (distance) C4'-P energy: -4.640
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -0.153
flat angles P-C4'-P energy: -2.222
tors. eta vs tors. theta energy: -1.891
Dist. restrs. and SS energy: 0.793 (S_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: 26
Temperature: 0.900000
Total energy: -111.707512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.707512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.756628 (E_RNA)
where:
Base-Base interactions energy: -71.949
where: short stacking energy: -31.677
Base-Backbone interact. energy: -0.784
local terms energy: -39.024278
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -9.571
flat angles C4'-P-C4' energy: -8.296
flat angles P-C4'-P energy: -4.828
tors. eta vs tors. theta energy: -7.408
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -107.322232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.322232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.365341 (E_RNA)
where:
Base-Base interactions energy: -69.864
where: short stacking energy: -34.177
Base-Backbone interact. energy: -0.002
local terms energy: -37.499102
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -7.667
flat angles C4'-P-C4' energy: -7.262
flat angles P-C4'-P energy: -6.687
tors. eta vs tors. theta energy: -7.665
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: 3, replica: 8
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -109.195109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.195109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.195109 (E_RNA)
where:
Base-Base interactions energy: -72.959
where: short stacking energy: -32.166
Base-Backbone interact. energy: -0.298
local terms energy: -35.938103
where:
bonds (distance) C4'-P energy: -7.916
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.406
flat angles P-C4'-P energy: -4.238
tors. eta vs tors. theta energy: -7.975
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -103.296531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.296531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.296531 (E_RNA)
where:
Base-Base interactions energy: -70.022
where: short stacking energy: -27.236
Base-Backbone interact. energy: -0.002
local terms energy: -33.272065
where:
bonds (distance) C4'-P energy: -6.673
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -7.981
flat angles P-C4'-P energy: -4.463
tors. eta vs tors. theta energy: -6.438
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -103.231510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.231510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.318399 (E_RNA)
where:
Base-Base interactions energy: -64.954
where: short stacking energy: -27.175
Base-Backbone interact. energy: -0.940
local terms energy: -37.424868
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -7.835
flat angles P-C4'-P energy: -4.670
tors. eta vs tors. theta energy: -8.971
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: 6, replica: 10
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -102.298951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.298951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.560528 (E_RNA)
where:
Base-Base interactions energy: -65.366
where: short stacking energy: -28.437
Base-Backbone interact. energy: -1.800
local terms energy: -35.394969
where:
bonds (distance) C4'-P energy: -6.011
bonds (distance) P-C4' energy: -7.857
flat angles C4'-P-C4' energy: -8.299
flat angles P-C4'-P energy: -5.600
tors. eta vs tors. theta energy: -7.628
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: 7, replica: 4
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -99.945091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.945091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.109131 (E_RNA)
where:
Base-Base interactions energy: -66.315
where: short stacking energy: -32.172
Base-Backbone interact. energy: -0.003
local terms energy: -33.791282
where:
bonds (distance) C4'-P energy: -6.558
bonds (distance) P-C4' energy: -7.889
flat angles C4'-P-C4' energy: -8.741
flat angles P-C4'-P energy: -3.539
tors. eta vs tors. theta energy: -7.065
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: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -102.194391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.194391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.208374 (E_RNA)
where:
Base-Base interactions energy: -65.015
where: short stacking energy: -25.128
Base-Backbone interact. energy: -0.993
local terms energy: -36.200111
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -7.851
flat angles C4'-P-C4' energy: -8.567
flat angles P-C4'-P energy: -5.397
tors. eta vs tors. theta energy: -5.651
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -88.259706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.259706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.315188 (E_RNA)
where:
Base-Base interactions energy: -56.775
where: short stacking energy: -21.773
Base-Backbone interact. energy: -0.219
local terms energy: -31.321453
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -6.142
flat angles P-C4'-P energy: -4.307
tors. eta vs tors. theta energy: -3.198
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -91.040042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.040042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.272823 (E_RNA)
where:
Base-Base interactions energy: -60.216
where: short stacking energy: -26.250
Base-Backbone interact. energy: -0.704
local terms energy: -30.352981
where:
bonds (distance) C4'-P energy: -6.392
bonds (distance) P-C4' energy: -7.743
flat angles C4'-P-C4' energy: -5.899
flat angles P-C4'-P energy: -2.921
tors. eta vs tors. theta energy: -7.399
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: 1, replica: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -105.955897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.955897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.011156 (E_RNA)
where:
Base-Base interactions energy: -71.498
where: short stacking energy: -27.555
Base-Backbone interact. energy: -1.021
local terms energy: -33.492151
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -6.668
flat angles C4'-P-C4' energy: -9.274
flat angles P-C4'-P energy: -0.080
tors. eta vs tors. theta energy: -9.145
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: 8
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -106.506476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.517418 (E_RNA)
where:
Base-Base interactions energy: -71.377
where: short stacking energy: -30.489
Base-Backbone interact. energy: -0.969
local terms energy: -34.171515
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -6.399
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -5.462
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: 7
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -104.967161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.967161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.967161 (E_RNA)
where:
Base-Base interactions energy: -70.245
where: short stacking energy: -29.564
Base-Backbone interact. energy: -1.629
local terms energy: -33.092409
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -7.777
flat angles C4'-P-C4' energy: -7.135
flat angles P-C4'-P energy: -5.401
tors. eta vs tors. theta energy: -7.153
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: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -104.401596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.401596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.490296 (E_RNA)
where:
Base-Base interactions energy: -67.968
where: short stacking energy: -28.338
Base-Backbone interact. energy: -1.087
local terms energy: -35.435279
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -7.406
flat angles C4'-P-C4' energy: -8.901
flat angles P-C4'-P energy: -7.079
tors. eta vs tors. theta energy: -4.610
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: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -103.678471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.678471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.680827 (E_RNA)
where:
Base-Base interactions energy: -66.686
where: short stacking energy: -28.728
Base-Backbone interact. energy: -1.058
local terms energy: -35.937242
where:
bonds (distance) C4'-P energy: -7.552
bonds (distance) P-C4' energy: -8.411
flat angles C4'-P-C4' energy: -6.822
flat angles P-C4'-P energy: -4.920
tors. eta vs tors. theta energy: -8.232
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -97.919938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.023976 (E_RNA)
where:
Base-Base interactions energy: -64.019
where: short stacking energy: -29.692
Base-Backbone interact. energy: -0.001
local terms energy: -34.004463
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -5.606
flat angles C4'-P-C4' energy: -6.792
flat angles P-C4'-P energy: -5.286
tors. eta vs tors. theta energy: -8.281
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: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -96.708801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.835613 (E_RNA)
where:
Base-Base interactions energy: -63.485
where: short stacking energy: -22.712
Base-Backbone interact. energy: -0.318
local terms energy: -33.032394
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -7.343
flat angles P-C4'-P energy: -3.481
tors. eta vs tors. theta energy: -6.599
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: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -98.967557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.171501 (E_RNA)
where:
Base-Base interactions energy: -65.029
where: short stacking energy: -27.484
Base-Backbone interact. energy: -0.609
local terms energy: -33.532938
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -4.766
flat angles P-C4'-P energy: -6.184
tors. eta vs tors. theta energy: -7.418
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -91.751186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.751186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.844942 (E_RNA)
where:
Base-Base interactions energy: -61.384
where: short stacking energy: -22.010
Base-Backbone interact. energy: 0.452
local terms energy: -30.913390
where:
bonds (distance) C4'-P energy: -5.969
bonds (distance) P-C4' energy: -7.563
flat angles C4'-P-C4' energy: -7.354
flat angles P-C4'-P energy: -3.491
tors. eta vs tors. theta energy: -6.537
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: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -91.438128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.438128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.495148 (E_RNA)
where:
Base-Base interactions energy: -60.778
where: short stacking energy: -25.875
Base-Backbone interact. energy: -0.024
local terms energy: -30.692968
where:
bonds (distance) C4'-P energy: -6.574
bonds (distance) P-C4' energy: -5.474
flat angles C4'-P-C4' energy: -6.683
flat angles P-C4'-P energy: -4.495
tors. eta vs tors. theta energy: -7.467
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: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -110.376725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.376725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.407930 (E_RNA)
where:
Base-Base interactions energy: -74.012
where: short stacking energy: -31.056
Base-Backbone interact. energy: -0.308
local terms energy: -36.088371
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -8.830
flat angles P-C4'-P energy: -3.589
tors. eta vs tors. theta energy: -8.083
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -107.481921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.481921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.521078 (E_RNA)
where:
Base-Base interactions energy: -69.870
where: short stacking energy: -30.674
Base-Backbone interact. energy: 0.497
local terms energy: -38.148000
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -8.409
flat angles P-C4'-P energy: -5.847
tors. eta vs tors. theta energy: -8.301
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -103.144811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.144811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.237315 (E_RNA)
where:
Base-Base interactions energy: -70.471
where: short stacking energy: -27.691
Base-Backbone interact. energy: -0.014
local terms energy: -32.751754
where:
bonds (distance) C4'-P energy: -8.937
bonds (distance) P-C4' energy: -6.713
flat angles C4'-P-C4' energy: -7.163
flat angles P-C4'-P energy: -1.589
tors. eta vs tors. theta energy: -8.349
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: 4, replica: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -107.601272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.696704 (E_RNA)
where:
Base-Base interactions energy: -73.134
where: short stacking energy: -29.212
Base-Backbone interact. energy: -0.158
local terms energy: -34.405151
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -6.508
flat angles C4'-P-C4' energy: -7.784
flat angles P-C4'-P energy: -4.505
tors. eta vs tors. theta energy: -8.715
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: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -97.845441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.845441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.883136 (E_RNA)
where:
Base-Base interactions energy: -64.871
where: short stacking energy: -25.480
Base-Backbone interact. energy: -0.366
local terms energy: -32.646393
where:
bonds (distance) C4'-P energy: -6.781
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -8.129
flat angles P-C4'-P energy: -1.832
tors. eta vs tors. theta energy: -6.320
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -98.060555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.060555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.205850 (E_RNA)
where:
Base-Base interactions energy: -66.452
where: short stacking energy: -28.362
Base-Backbone interact. energy: -0.541
local terms energy: -31.213190
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -6.348
flat angles P-C4'-P energy: -3.478
tors. eta vs tors. theta energy: -6.049
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -98.427783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.499407 (E_RNA)
where:
Base-Base interactions energy: -61.835
where: short stacking energy: -23.827
Base-Backbone interact. energy: -0.290
local terms energy: -36.374176
where:
bonds (distance) C4'-P energy: -6.383
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -8.688
flat angles P-C4'-P energy: -3.789
tors. eta vs tors. theta energy: -8.623
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: 28
Temperature: 1.250000
Total energy: -92.470469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.470469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.707358 (E_RNA)
where:
Base-Base interactions energy: -62.929
where: short stacking energy: -23.972
Base-Backbone interact. energy: -0.422
local terms energy: -29.355691
where:
bonds (distance) C4'-P energy: -8.727
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -1.061
flat angles P-C4'-P energy: -3.398
tors. eta vs tors. theta energy: -7.111
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -97.407788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.442031 (E_RNA)
where:
Base-Base interactions energy: -62.928
where: short stacking energy: -25.786
Base-Backbone interact. energy: -0.290
local terms energy: -34.224306
where:
bonds (distance) C4'-P energy: -6.971
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -4.844
flat angles P-C4'-P energy: -5.549
tors. eta vs tors. theta energy: -7.773
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: 28
Temperature: 1.350000
Total energy: -83.726715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.726715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.791427 (E_RNA)
where:
Base-Base interactions energy: -58.176
where: short stacking energy: -21.926
Base-Backbone interact. energy: -0.573
local terms energy: -25.041913
where:
bonds (distance) C4'-P energy: -4.881
bonds (distance) P-C4' energy: -6.091
flat angles C4'-P-C4' energy: -8.216
flat angles P-C4'-P energy: -1.671
tors. eta vs tors. theta energy: -4.183
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: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -108.986136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.986136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.092395 (E_RNA)
where:
Base-Base interactions energy: -70.378
where: short stacking energy: -30.449
Base-Backbone interact. energy: -1.654
local terms energy: -37.060829
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -7.696
flat angles C4'-P-C4' energy: -8.496
flat angles P-C4'-P energy: -4.654
tors. eta vs tors. theta energy: -7.178
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -107.433142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.433142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.466371 (E_RNA)
where:
Base-Base interactions energy: -73.263
where: short stacking energy: -29.657
Base-Backbone interact. energy: -1.464
local terms energy: -32.739141
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -5.015
flat angles C4'-P-C4' energy: -6.787
flat angles P-C4'-P energy: -5.218
tors. eta vs tors. theta energy: -7.199
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -105.159333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.159333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.186641 (E_RNA)
where:
Base-Base interactions energy: -67.625
where: short stacking energy: -30.998
Base-Backbone interact. energy: -0.015
local terms energy: -37.546369
where:
bonds (distance) C4'-P energy: -7.667
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.409
flat angles P-C4'-P energy: -7.098
tors. eta vs tors. theta energy: -5.023
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -104.686434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.686434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.736757 (E_RNA)
where:
Base-Base interactions energy: -69.840
where: short stacking energy: -29.449
Base-Backbone interact. energy: -0.031
local terms energy: -34.866375
where:
bonds (distance) C4'-P energy: -6.594
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -7.630
flat angles P-C4'-P energy: -3.615
tors. eta vs tors. theta energy: -8.817
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -97.263281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.263281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.362929 (E_RNA)
where:
Base-Base interactions energy: -61.633
where: short stacking energy: -28.267
Base-Backbone interact. energy: -0.004
local terms energy: -35.725553
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -8.084
flat angles C4'-P-C4' energy: -8.076
flat angles P-C4'-P energy: -5.799
tors. eta vs tors. theta energy: -7.359
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -100.080767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.080767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.199519 (E_RNA)
where:
Base-Base interactions energy: -66.809
where: short stacking energy: -28.461
Base-Backbone interact. energy: -0.002
local terms energy: -33.388320
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -7.459
flat angles C4'-P-C4' energy: -7.098
flat angles P-C4'-P energy: -4.465
tors. eta vs tors. theta energy: -7.665
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: 3
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -94.184161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.184161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.184161 (E_RNA)
where:
Base-Base interactions energy: -63.652
where: short stacking energy: -20.074
Base-Backbone interact. energy: -1.202
local terms energy: -29.330097
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -2.260
flat angles P-C4'-P energy: -4.938
tors. eta vs tors. theta energy: -6.955
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -92.788007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.788007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.788007 (E_RNA)
where:
Base-Base interactions energy: -64.646
where: short stacking energy: -24.789
Base-Backbone interact. energy: -0.134
local terms energy: -28.008463
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -5.146
flat angles C4'-P-C4' energy: -6.574
flat angles P-C4'-P energy: 0.730
tors. eta vs tors. theta energy: -8.353
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -91.271827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.742441 (E_RNA)
where:
Base-Base interactions energy: -63.338
where: short stacking energy: -25.670
Base-Backbone interact. energy: -0.560
local terms energy: -27.843817
where:
bonds (distance) C4'-P energy: -3.800
bonds (distance) P-C4' energy: -6.518
flat angles C4'-P-C4' energy: -2.372
flat angles P-C4'-P energy: -6.290
tors. eta vs tors. theta energy: -8.863
Dist. restrs. and SS energy: 0.471 (S_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: -88.222405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.222405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.343725 (E_RNA)
where:
Base-Base interactions energy: -59.818
where: short stacking energy: -24.899
Base-Backbone interact. energy: -0.500
local terms energy: -28.025760
where:
bonds (distance) C4'-P energy: -4.691
bonds (distance) P-C4' energy: -7.812
flat angles C4'-P-C4' energy: -6.464
flat angles P-C4'-P energy: -4.100
tors. eta vs tors. theta energy: -4.959
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: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -110.628365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.628365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.628365 (E_RNA)
where:
Base-Base interactions energy: -71.056
where: short stacking energy: -31.089
Base-Backbone interact. energy: -0.985
local terms energy: -38.587459
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -7.880
flat angles P-C4'-P energy: -4.198
tors. eta vs tors. theta energy: -8.597
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -107.114080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.114080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.114080 (E_RNA)
where:
Base-Base interactions energy: -70.286
where: short stacking energy: -30.604
Base-Backbone interact. energy: -0.350
local terms energy: -36.477651
where:
bonds (distance) C4'-P energy: -6.276
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -8.532
flat angles P-C4'-P energy: -5.937
tors. eta vs tors. theta energy: -8.009
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -106.221256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.221256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.221256 (E_RNA)
where:
Base-Base interactions energy: -69.103
where: short stacking energy: -30.164
Base-Backbone interact. energy: -0.745
local terms energy: -36.372776
where:
bonds (distance) C4'-P energy: -8.495
bonds (distance) P-C4' energy: -9.056
flat angles C4'-P-C4' energy: -6.522
flat angles P-C4'-P energy: -4.033
tors. eta vs tors. theta energy: -8.267
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: 4, replica: 1
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -103.507846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.507846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.546347 (E_RNA)
where:
Base-Base interactions energy: -67.962
where: short stacking energy: -27.965
Base-Backbone interact. energy: -0.453
local terms energy: -35.130831
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -7.806
flat angles P-C4'-P energy: -4.531
tors. eta vs tors. theta energy: -7.967
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: 2
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -98.857461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.857461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.857461 (E_RNA)
where:
Base-Base interactions energy: -65.958
where: short stacking energy: -24.648
Base-Backbone interact. energy: -0.004
local terms energy: -32.895861
where:
bonds (distance) C4'-P energy: -5.680
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -7.136
flat angles P-C4'-P energy: -5.600
tors. eta vs tors. theta energy: -6.950
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -99.678379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.678379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.749676 (E_RNA)
where:
Base-Base interactions energy: -63.725
where: short stacking energy: -26.101
Base-Backbone interact. energy: -0.503
local terms energy: -35.521982
where:
bonds (distance) C4'-P energy: -6.602
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.023
flat angles P-C4'-P energy: -5.603
tors. eta vs tors. theta energy: -7.399
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: 30
Temperature: 1.200000
Total energy: -99.662991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.662991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.673254 (E_RNA)
where:
Base-Base interactions energy: -64.984
where: short stacking energy: -25.940
Base-Backbone interact. energy: -0.983
local terms energy: -33.706514
where:
bonds (distance) C4'-P energy: -8.821
bonds (distance) P-C4' energy: -5.775
flat angles C4'-P-C4' energy: -5.271
flat angles P-C4'-P energy: -6.703
tors. eta vs tors. theta energy: -7.136
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -94.682853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.682853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.711073 (E_RNA)
where:
Base-Base interactions energy: -63.645
where: short stacking energy: -22.526
Base-Backbone interact. energy: -0.078
local terms energy: -30.988240
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -5.276
flat angles P-C4'-P energy: -3.554
tors. eta vs tors. theta energy: -5.316
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: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -93.773353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.773353 (E_RNA)
where:
Base-Base interactions energy: -66.738
where: short stacking energy: -26.469
Base-Backbone interact. energy: -0.761
local terms energy: -26.273633
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -5.545
flat angles C4'-P-C4' energy: -5.320
flat angles P-C4'-P energy: -2.972
tors. eta vs tors. theta energy: -4.297
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -91.070527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.070527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.164161 (E_RNA)
where:
Base-Base interactions energy: -64.169
where: short stacking energy: -23.841
Base-Backbone interact. energy: -0.202
local terms energy: -26.793288
where:
bonds (distance) C4'-P energy: -5.012
bonds (distance) P-C4' energy: -5.219
flat angles C4'-P-C4' energy: -8.477
flat angles P-C4'-P energy: -2.640
tors. eta vs tors. theta energy: -5.445
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: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -107.187544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.283881 (E_RNA)
where:
Base-Base interactions energy: -70.930
where: short stacking energy: -26.955
Base-Backbone interact. energy: -0.002
local terms energy: -36.352471
where:
bonds (distance) C4'-P energy: -8.698
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.618
flat angles P-C4'-P energy: -2.692
tors. eta vs tors. theta energy: -8.447
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: 2, replica: 10
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -107.256144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.256144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.399786 (E_RNA)
where:
Base-Base interactions energy: -70.869
where: short stacking energy: -29.131
Base-Backbone interact. energy: -0.461
local terms energy: -36.069331
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -7.404
flat angles C4'-P-C4' energy: -6.856
flat angles P-C4'-P energy: -6.723
tors. eta vs tors. theta energy: -8.795
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: 3, replica: 8
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -106.536639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.536639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.585417 (E_RNA)
where:
Base-Base interactions energy: -68.757
where: short stacking energy: -28.972
Base-Backbone interact. energy: -0.538
local terms energy: -37.290187
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.863
flat angles P-C4'-P energy: -6.581
tors. eta vs tors. theta energy: -6.785
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: 2
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -103.981562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.981562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.027823 (E_RNA)
where:
Base-Base interactions energy: -67.377
where: short stacking energy: -27.906
Base-Backbone interact. energy: -0.026
local terms energy: -36.624777
where:
bonds (distance) C4'-P energy: -7.721
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -8.882
flat angles P-C4'-P energy: -3.848
tors. eta vs tors. theta energy: -6.617
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -106.465846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.465846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.524227 (E_RNA)
where:
Base-Base interactions energy: -68.462
where: short stacking energy: -26.067
Base-Backbone interact. energy: -1.331
local terms energy: -36.730976
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -5.304
flat angles P-C4'-P energy: -5.831
tors. eta vs tors. theta energy: -7.648
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: 6, replica: 7
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -102.379367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.379367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.379367 (E_RNA)
where:
Base-Base interactions energy: -67.744
where: short stacking energy: -29.336
Base-Backbone interact. energy: -0.001
local terms energy: -34.634061
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -6.911
flat angles C4'-P-C4' energy: -7.382
flat angles P-C4'-P energy: -4.813
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -102.522713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.522713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.829108 (E_RNA)
where:
Base-Base interactions energy: -66.820
where: short stacking energy: -27.126
Base-Backbone interact. energy: -1.151
local terms energy: -34.858550
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -5.441
flat angles C4'-P-C4' energy: -9.196
flat angles P-C4'-P energy: -7.150
tors. eta vs tors. theta energy: -6.461
Dist. restrs. and SS energy: 0.306 (S_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: -100.947703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.947703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.052087 (E_RNA)
where:
Base-Base interactions energy: -68.628
where: short stacking energy: -28.688
Base-Backbone interact. energy: -0.032
local terms energy: -32.391673
where:
bonds (distance) C4'-P energy: -5.726
bonds (distance) P-C4' energy: -7.766
flat angles C4'-P-C4' energy: -8.923
flat angles P-C4'-P energy: -4.597
tors. eta vs tors. theta energy: -5.380
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: 3
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -98.867041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.867041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.867041 (E_RNA)
where:
Base-Base interactions energy: -64.699
where: short stacking energy: -24.550
Base-Backbone interact. energy: -0.447
local terms energy: -33.721273
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -7.742
flat angles C4'-P-C4' energy: -6.665
flat angles P-C4'-P energy: -2.568
tors. eta vs tors. theta energy: -8.520
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -87.841979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.841979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.458745 (E_RNA)
where:
Base-Base interactions energy: -59.409
where: short stacking energy: -22.687
Base-Backbone interact. energy: -0.639
local terms energy: -28.409940
where:
bonds (distance) C4'-P energy: -8.172
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -5.486
flat angles P-C4'-P energy: -1.430
tors. eta vs tors. theta energy: -4.924
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -108.455722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.455722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.455722 (E_RNA)
where:
Base-Base interactions energy: -71.849
where: short stacking energy: -29.248
Base-Backbone interact. energy: -1.374
local terms energy: -35.232824
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -7.456
flat angles C4'-P-C4' energy: -5.958
flat angles P-C4'-P energy: -6.528
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.000 (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: 32
Temperature: 0.950000
Total energy: -107.135144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.135144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.140519 (E_RNA)
where:
Base-Base interactions energy: -70.305
where: short stacking energy: -26.479
Base-Backbone interact. energy: -0.685
local terms energy: -36.150700
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.745
flat angles P-C4'-P energy: -5.188
tors. eta vs tors. theta energy: -7.933
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -106.242415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.242415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.256120 (E_RNA)
where:
Base-Base interactions energy: -68.329
where: short stacking energy: -29.551
Base-Backbone interact. energy: -1.596
local terms energy: -36.331433
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -5.713
flat angles P-C4'-P energy: -5.980
tors. eta vs tors. theta energy: -9.360
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -104.747812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.747812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.775623 (E_RNA)
where:
Base-Base interactions energy: -68.901
where: short stacking energy: -29.945
Base-Backbone interact. energy: -0.001
local terms energy: -35.874051
where:
bonds (distance) C4'-P energy: -6.859
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -6.222
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -8.802
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: 32
Temperature: 1.100000
Total energy: -106.072351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.072351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.102802 (E_RNA)
where:
Base-Base interactions energy: -71.454
where: short stacking energy: -32.223
Base-Backbone interact. energy: -1.360
local terms energy: -33.288369
where:
bonds (distance) C4'-P energy: -5.875
bonds (distance) P-C4' energy: -5.702
flat angles C4'-P-C4' energy: -7.300
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -9.774
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: 7
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -100.280124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.280124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.292872 (E_RNA)
where:
Base-Base interactions energy: -65.206
where: short stacking energy: -25.686
Base-Backbone interact. energy: -1.573
local terms energy: -33.512923
where:
bonds (distance) C4'-P energy: -7.708
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -6.829
flat angles P-C4'-P energy: -4.264
tors. eta vs tors. theta energy: -7.351
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: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -96.471621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.471621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.557483 (E_RNA)
where:
Base-Base interactions energy: -61.843
where: short stacking energy: -28.648
Base-Backbone interact. energy: -0.030
local terms energy: -34.683950
where:
bonds (distance) C4'-P energy: -6.247
bonds (distance) P-C4' energy: -6.297
flat angles C4'-P-C4' energy: -7.925
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -7.309
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: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -100.533082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.533082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.744394 (E_RNA)
where:
Base-Base interactions energy: -66.176
where: short stacking energy: -27.304
Base-Backbone interact. energy: -1.595
local terms energy: -32.973743
where:
bonds (distance) C4'-P energy: -8.002
bonds (distance) P-C4' energy: -6.159
flat angles C4'-P-C4' energy: -4.414
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -7.653
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: 9, replica: 3
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -90.068673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.068673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.123267 (E_RNA)
where:
Base-Base interactions energy: -60.375
where: short stacking energy: -21.669
Base-Backbone interact. energy: -0.058
local terms energy: -29.689847
where:
bonds (distance) C4'-P energy: -6.185
bonds (distance) P-C4' energy: -7.291
flat angles C4'-P-C4' energy: -8.595
flat angles P-C4'-P energy: -2.171
tors. eta vs tors. theta energy: -5.446
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -56.637301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.637301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -59.710167 (E_RNA)
where:
Base-Base interactions energy: -32.109
where: short stacking energy: -16.840
Base-Backbone interact. energy: -0.006
local terms energy: -27.595364
where:
bonds (distance) C4'-P energy: -5.509
bonds (distance) P-C4' energy: -5.730
flat angles C4'-P-C4' energy: -4.868
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -5.808
Dist. restrs. and SS energy: 3.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -107.987526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.987526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.010002 (E_RNA)
where:
Base-Base interactions energy: -70.711
where: short stacking energy: -31.598
Base-Backbone interact. energy: -0.399
local terms energy: -36.900658
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -8.132
flat angles P-C4'-P energy: -4.406
tors. eta vs tors. theta energy: -7.034
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: 33
Temperature: 0.950000
Total energy: -106.123685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.123685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.123685 (E_RNA)
where:
Base-Base interactions energy: -67.688
where: short stacking energy: -29.669
Base-Backbone interact. energy: -1.304
local terms energy: -37.131718
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -7.610
flat angles C4'-P-C4' energy: -6.662
flat angles P-C4'-P energy: -6.214
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: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -106.777559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.777559 (E_RNA)
where:
Base-Base interactions energy: -70.769
where: short stacking energy: -28.660
Base-Backbone interact. energy: -0.004
local terms energy: -36.004293
where:
bonds (distance) C4'-P energy: -8.263
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -6.571
flat angles P-C4'-P energy: -3.335
tors. eta vs tors. theta energy: -8.711
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -105.042714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.042714 (E_RNA)
where:
Base-Base interactions energy: -69.081
where: short stacking energy: -28.942
Base-Backbone interact. energy: -1.080
local terms energy: -34.881480
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -4.669
flat angles P-C4'-P energy: -5.329
tors. eta vs tors. theta energy: -7.551
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -104.289087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.289087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.289087 (E_RNA)
where:
Base-Base interactions energy: -67.129
where: short stacking energy: -29.777
Base-Backbone interact. energy: -0.000
local terms energy: -37.159767
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -8.097
flat angles C4'-P-C4' energy: -7.639
flat angles P-C4'-P energy: -7.018
tors. eta vs tors. theta energy: -7.796
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -101.861522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.861522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.861522 (E_RNA)
where:
Base-Base interactions energy: -64.946
where: short stacking energy: -25.092
Base-Backbone interact. energy: -1.513
local terms energy: -35.401991
where:
bonds (distance) C4'-P energy: -6.044
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -7.966
flat angles P-C4'-P energy: -4.829
tors. eta vs tors. theta energy: -7.258
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -102.826891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.826891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.843825 (E_RNA)
where:
Base-Base interactions energy: -71.890
where: short stacking energy: -29.405
Base-Backbone interact. energy: -0.001
local terms energy: -30.952285
where:
bonds (distance) C4'-P energy: -5.448
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -3.772
flat angles P-C4'-P energy: -4.698
tors. eta vs tors. theta energy: -8.437
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -92.684534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.684534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.684534 (E_RNA)
where:
Base-Base interactions energy: -64.455
where: short stacking energy: -24.354
Base-Backbone interact. energy: -0.004
local terms energy: -28.225836
where:
bonds (distance) C4'-P energy: -2.607
bonds (distance) P-C4' energy: -5.560
flat angles C4'-P-C4' energy: -8.346
flat angles P-C4'-P energy: -5.753
tors. eta vs tors. theta energy: -5.959
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -93.162314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.162314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.418546 (E_RNA)
where:
Base-Base interactions energy: -61.609
where: short stacking energy: -26.785
Base-Backbone interact. energy: -1.137
local terms energy: -30.672469
where:
bonds (distance) C4'-P energy: -6.148
bonds (distance) P-C4' energy: -5.929
flat angles C4'-P-C4' energy: -7.090
flat angles P-C4'-P energy: -4.522
tors. eta vs tors. theta energy: -6.983
Dist. restrs. and SS energy: 0.256 (S_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: 33
Temperature: 1.350000
Total energy: -96.225787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.225787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.273453 (E_RNA)
where:
Base-Base interactions energy: -65.030
where: short stacking energy: -27.591
Base-Backbone interact. energy: -1.817
local terms energy: -29.426092
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -6.971
flat angles C4'-P-C4' energy: -3.091
flat angles P-C4'-P energy: -4.896
tors. eta vs tors. theta energy: -6.491
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -106.382712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.382712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.402233 (E_RNA)
where:
Base-Base interactions energy: -70.456
where: short stacking energy: -29.346
Base-Backbone interact. energy: -1.621
local terms energy: -34.324930
where:
bonds (distance) C4'-P energy: -6.064
bonds (distance) P-C4' energy: -7.030
flat angles C4'-P-C4' energy: -8.338
flat angles P-C4'-P energy: -6.284
tors. eta vs tors. theta energy: -6.610
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: 10
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -106.697124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.697124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.697124 (E_RNA)
where:
Base-Base interactions energy: -66.868
where: short stacking energy: -25.691
Base-Backbone interact. energy: -1.306
local terms energy: -38.523139
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -8.497
flat angles P-C4'-P energy: -6.757
tors. eta vs tors. theta energy: -6.784
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -103.394777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.394777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.758660 (E_RNA)
where:
Base-Base interactions energy: -71.580
where: short stacking energy: -29.605
Base-Backbone interact. energy: -0.000
local terms energy: -32.178184
where:
bonds (distance) C4'-P energy: -6.263
bonds (distance) P-C4' energy: -6.861
flat angles C4'-P-C4' energy: -5.808
flat angles P-C4'-P energy: -4.425
tors. eta vs tors. theta energy: -8.822
Dist. restrs. and SS energy: 0.364 (S_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: -104.139841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.139841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.197618 (E_RNA)
where:
Base-Base interactions energy: -70.422
where: short stacking energy: -29.634
Base-Backbone interact. energy: -0.000
local terms energy: -33.774885
where:
bonds (distance) C4'-P energy: -7.456
bonds (distance) P-C4' energy: -5.367
flat angles C4'-P-C4' energy: -8.313
flat angles P-C4'-P energy: -5.557
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -102.068549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.068549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.141626 (E_RNA)
where:
Base-Base interactions energy: -63.489
where: short stacking energy: -28.656
Base-Backbone interact. energy: -0.611
local terms energy: -38.041388
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -8.556
flat angles P-C4'-P energy: -3.609
tors. eta vs tors. theta energy: -8.827
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -99.752499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.752499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.757602 (E_RNA)
where:
Base-Base interactions energy: -66.007
where: short stacking energy: -25.070
Base-Backbone interact. energy: 0.148
local terms energy: -33.898623
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -6.309
flat angles C4'-P-C4' energy: -7.773
flat angles P-C4'-P energy: -5.112
tors. eta vs tors. theta energy: -7.900
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: 7
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -99.006969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.006969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.006969 (E_RNA)
where:
Base-Base interactions energy: -66.724
where: short stacking energy: -27.062
Base-Backbone interact. energy: -0.156
local terms energy: -32.127141
where:
bonds (distance) C4'-P energy: -5.774
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -7.589
flat angles P-C4'-P energy: -3.906
tors. eta vs tors. theta energy: -6.925
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -89.398680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.410825 (E_RNA)
where:
Base-Base interactions energy: -53.225
where: short stacking energy: -16.031
Base-Backbone interact. energy: -0.591
local terms energy: -35.594261
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.168
flat angles C4'-P-C4' energy: -7.055
flat angles P-C4'-P energy: -5.839
tors. eta vs tors. theta energy: -6.913
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: 9, replica: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -97.939553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.939553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.939553 (E_RNA)
where:
Base-Base interactions energy: -65.468
where: short stacking energy: -24.476
Base-Backbone interact. energy: -0.680
local terms energy: -31.791052
where:
bonds (distance) C4'-P energy: -6.193
bonds (distance) P-C4' energy: -6.741
flat angles C4'-P-C4' energy: -6.735
flat angles P-C4'-P energy: -5.140
tors. eta vs tors. theta energy: -6.981
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -91.385797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.385797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.536565 (E_RNA)
where:
Base-Base interactions energy: -59.972
where: short stacking energy: -21.691
Base-Backbone interact. energy: -0.075
local terms energy: -31.490309
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -7.885
flat angles C4'-P-C4' energy: -7.162
flat angles P-C4'-P energy: -3.448
tors. eta vs tors. theta energy: -4.368
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -105.047321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.047321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.047321 (E_RNA)
where:
Base-Base interactions energy: -72.002
where: short stacking energy: -30.299
Base-Backbone interact. energy: -0.617
local terms energy: -32.428983
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.229
flat angles P-C4'-P energy: -1.506
tors. eta vs tors. theta energy: -7.438
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -107.998096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.998096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.010841 (E_RNA)
where:
Base-Base interactions energy: -70.145
where: short stacking energy: -30.374
Base-Backbone interact. energy: -0.555
local terms energy: -37.310687
where:
bonds (distance) C4'-P energy: -7.862
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -6.805
flat angles P-C4'-P energy: -4.885
tors. eta vs tors. theta energy: -8.632
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -105.349560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.373662 (E_RNA)
where:
Base-Base interactions energy: -68.970
where: short stacking energy: -27.119
Base-Backbone interact. energy: -0.645
local terms energy: -35.758476
where:
bonds (distance) C4'-P energy: -6.694
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -6.887
flat angles P-C4'-P energy: -5.614
tors. eta vs tors. theta energy: -8.526
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: 9
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -104.411584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.417270 (E_RNA)
where:
Base-Base interactions energy: -69.451
where: short stacking energy: -28.549
Base-Backbone interact. energy: -0.000
local terms energy: -34.966055
where:
bonds (distance) C4'-P energy: -7.555
bonds (distance) P-C4' energy: -7.143
flat angles C4'-P-C4' energy: -8.890
flat angles P-C4'-P energy: -3.666
tors. eta vs tors. theta energy: -7.712
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -92.580454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.580454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.659854 (E_RNA)
where:
Base-Base interactions energy: -62.575
where: short stacking energy: -27.734
Base-Backbone interact. energy: -0.001
local terms energy: -30.083894
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -4.881
flat angles P-C4'-P energy: -2.757
tors. eta vs tors. theta energy: -6.102
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -94.525466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.573476 (E_RNA)
where:
Base-Base interactions energy: -60.530
where: short stacking energy: -26.338
Base-Backbone interact. energy: -0.000
local terms energy: -34.043130
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.523
flat angles C4'-P-C4' energy: -8.680
flat angles P-C4'-P energy: -3.718
tors. eta vs tors. theta energy: -7.356
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: 7, replica: 7
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -94.967619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.967619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.967619 (E_RNA)
where:
Base-Base interactions energy: -62.778
where: short stacking energy: -22.479
Base-Backbone interact. energy: -0.000
local terms energy: -32.189037
where:
bonds (distance) C4'-P energy: -7.547
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.757
flat angles P-C4'-P energy: -2.803
tors. eta vs tors. theta energy: -5.759
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -93.969310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.969310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.969310 (E_RNA)
where:
Base-Base interactions energy: -59.247
where: short stacking energy: -21.613
Base-Backbone interact. energy: -0.366
local terms energy: -34.355730
where:
bonds (distance) C4'-P energy: -6.276
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.830
flat angles P-C4'-P energy: -6.125
tors. eta vs tors. theta energy: -5.031
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -99.419816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.419816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.531353 (E_RNA)
where:
Base-Base interactions energy: -65.288
where: short stacking energy: -24.726
Base-Backbone interact. energy: -0.189
local terms energy: -34.054753
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -7.177
flat angles P-C4'-P energy: -6.240
tors. eta vs tors. theta energy: -6.357
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: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -92.643452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.643452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.664190 (E_RNA)
where:
Base-Base interactions energy: -62.081
where: short stacking energy: -24.534
Base-Backbone interact. energy: -0.008
local terms energy: -30.575083
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -5.489
flat angles C4'-P-C4' energy: -6.285
flat angles P-C4'-P energy: -3.726
tors. eta vs tors. theta energy: -7.310
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -109.105433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.105433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.105433 (E_RNA)
where:
Base-Base interactions energy: -68.608
where: short stacking energy: -26.539
Base-Backbone interact. energy: -0.019
local terms energy: -40.478359
where:
bonds (distance) C4'-P energy: -7.899
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -9.128
flat angles P-C4'-P energy: -6.290
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: 2, replica: 8
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -107.729667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.729667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.736107 (E_RNA)
where:
Base-Base interactions energy: -68.575
where: short stacking energy: -26.917
Base-Backbone interact. energy: -0.658
local terms energy: -38.502850
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -8.276
flat angles P-C4'-P energy: -5.229
tors. eta vs tors. theta energy: -8.878
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: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -107.521284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.521284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.549513 (E_RNA)
where:
Base-Base interactions energy: -70.524
where: short stacking energy: -31.857
Base-Backbone interact. energy: -1.252
local terms energy: -35.773275
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -6.671
flat angles C4'-P-C4' energy: -6.778
flat angles P-C4'-P energy: -6.357
tors. eta vs tors. theta energy: -8.557
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: 9
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -106.294010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.294010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.294010 (E_RNA)
where:
Base-Base interactions energy: -70.219
where: short stacking energy: -30.963
Base-Backbone interact. energy: -0.001
local terms energy: -36.074266
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -8.093
flat angles C4'-P-C4' energy: -8.731
flat angles P-C4'-P energy: -1.915
tors. eta vs tors. theta energy: -8.670
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: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -99.217925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.217925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.544301 (E_RNA)
where:
Base-Base interactions energy: -65.128
where: short stacking energy: -28.926
Base-Backbone interact. energy: -0.216
local terms energy: -34.199743
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.244
flat angles P-C4'-P energy: -3.829
tors. eta vs tors. theta energy: -8.393
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: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -94.280922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.280922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.317405 (E_RNA)
where:
Base-Base interactions energy: -63.273
where: short stacking energy: -27.227
Base-Backbone interact. energy: -0.000
local terms energy: -31.044175
where:
bonds (distance) C4'-P energy: -5.315
bonds (distance) P-C4' energy: -4.803
flat angles C4'-P-C4' energy: -8.756
flat angles P-C4'-P energy: -5.015
tors. eta vs tors. theta energy: -7.156
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: 7, replica: 3
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -93.922618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.922618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.194670 (E_RNA)
where:
Base-Base interactions energy: -58.955
where: short stacking energy: -24.052
Base-Backbone interact. energy: -0.274
local terms energy: -34.965259
where:
bonds (distance) C4'-P energy: -5.452
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -8.133
flat angles P-C4'-P energy: -4.642
tors. eta vs tors. theta energy: -7.886
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: 8, replica: 7
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -99.514470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.573288 (E_RNA)
where:
Base-Base interactions energy: -65.154
where: short stacking energy: -30.699
Base-Backbone interact. energy: -1.056
local terms energy: -33.363115
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -5.693
flat angles C4'-P-C4' energy: -4.026
flat angles P-C4'-P energy: -6.247
tors. eta vs tors. theta energy: -9.809
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -92.477963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.477963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.513087 (E_RNA)
where:
Base-Base interactions energy: -58.997
where: short stacking energy: -20.699
Base-Backbone interact. energy: -1.255
local terms energy: -32.261365
where:
bonds (distance) C4'-P energy: -7.943
bonds (distance) P-C4' energy: -6.889
flat angles C4'-P-C4' energy: -8.232
flat angles P-C4'-P energy: -3.284
tors. eta vs tors. theta energy: -5.913
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: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -104.030748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.264368 (E_RNA)
where:
Base-Base interactions energy: -68.681
where: short stacking energy: -32.722
Base-Backbone interact. energy: -1.322
local terms energy: -34.261832
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -5.336
flat angles P-C4'-P energy: -5.118
tors. eta vs tors. theta energy: -6.823
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -108.972448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.972448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.972448 (E_RNA)
where:
Base-Base interactions energy: -72.257
where: short stacking energy: -29.906
Base-Backbone interact. energy: -1.274
local terms energy: -35.441231
where:
bonds (distance) C4'-P energy: -6.906
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -6.274
flat angles P-C4'-P energy: -6.912
tors. eta vs tors. theta energy: -6.709
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: 2, replica: 10
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -110.424351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.424351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.432194 (E_RNA)
where:
Base-Base interactions energy: -69.999
where: short stacking energy: -29.321
Base-Backbone interact. energy: -0.804
local terms energy: -39.629026
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -6.398
flat angles P-C4'-P energy: -6.238
tors. eta vs tors. theta energy: -8.976
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -105.173525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.173525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.200246 (E_RNA)
where:
Base-Base interactions energy: -69.870
where: short stacking energy: -29.960
Base-Backbone interact. energy: -0.912
local terms energy: -34.418356
where:
bonds (distance) C4'-P energy: -8.299
bonds (distance) P-C4' energy: -6.156
flat angles C4'-P-C4' energy: -7.822
flat angles P-C4'-P energy: -5.100
tors. eta vs tors. theta energy: -7.042
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: 2
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -103.967343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.967343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.967343 (E_RNA)
where:
Base-Base interactions energy: -68.617
where: short stacking energy: -30.011
Base-Backbone interact. energy: -0.618
local terms energy: -34.732273
where:
bonds (distance) C4'-P energy: -8.627
bonds (distance) P-C4' energy: -8.618
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -2.089
tors. eta vs tors. theta energy: -7.705
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -101.503295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.503295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.528552 (E_RNA)
where:
Base-Base interactions energy: -68.970
where: short stacking energy: -29.539
Base-Backbone interact. energy: -0.623
local terms energy: -31.936278
where:
bonds (distance) C4'-P energy: -6.736
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -4.741
flat angles P-C4'-P energy: -3.620
tors. eta vs tors. theta energy: -7.709
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -103.054147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.054147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.057249 (E_RNA)
where:
Base-Base interactions energy: -70.741
where: short stacking energy: -32.391
Base-Backbone interact. energy: -0.000
local terms energy: -32.315896
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -6.843
flat angles C4'-P-C4' energy: -5.193
flat angles P-C4'-P energy: -3.794
tors. eta vs tors. theta energy: -8.810
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: 6
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -93.348029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.348029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.622071 (E_RNA)
where:
Base-Base interactions energy: -54.458
where: short stacking energy: -24.681
Base-Backbone interact. energy: -0.001
local terms energy: -39.163104
where:
bonds (distance) C4'-P energy: -8.904
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.468
flat angles P-C4'-P energy: -6.222
tors. eta vs tors. theta energy: -7.485
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -96.196632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.196632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.315791 (E_RNA)
where:
Base-Base interactions energy: -65.156
where: short stacking energy: -26.795
Base-Backbone interact. energy: -0.001
local terms energy: -31.159135
where:
bonds (distance) C4'-P energy: -3.809
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -8.289
flat angles P-C4'-P energy: -4.626
tors. eta vs tors. theta energy: -6.718
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: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -95.081607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.104746 (E_RNA)
where:
Base-Base interactions energy: -66.475
where: short stacking energy: -23.551
Base-Backbone interact. energy: -0.061
local terms energy: -28.568705
where:
bonds (distance) C4'-P energy: -3.987
bonds (distance) P-C4' energy: -6.426
flat angles C4'-P-C4' energy: -8.626
flat angles P-C4'-P energy: -6.000
tors. eta vs tors. theta energy: -3.531
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -92.590586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.590586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.691698 (E_RNA)
where:
Base-Base interactions energy: -58.377
where: short stacking energy: -19.636
Base-Backbone interact. energy: -0.519
local terms energy: -33.795135
where:
bonds (distance) C4'-P energy: -8.665
bonds (distance) P-C4' energy: -8.792
flat angles C4'-P-C4' energy: -4.025
flat angles P-C4'-P energy: -6.188
tors. eta vs tors. theta energy: -6.125
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: 1, replica: 10
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -107.385835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.385835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.429231 (E_RNA)
where:
Base-Base interactions energy: -68.972
where: short stacking energy: -26.871
Base-Backbone interact. energy: -0.002
local terms energy: -38.456081
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -9.269
flat angles P-C4'-P energy: -5.988
tors. eta vs tors. theta energy: -7.139
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: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -104.514791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.514791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.514791 (E_RNA)
where:
Base-Base interactions energy: -68.418
where: short stacking energy: -28.335
Base-Backbone interact. energy: -0.321
local terms energy: -35.775923
where:
bonds (distance) C4'-P energy: -6.132
bonds (distance) P-C4' energy: -8.312
flat angles C4'-P-C4' energy: -8.115
flat angles P-C4'-P energy: -6.438
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: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -106.320502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.320502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.320502 (E_RNA)
where:
Base-Base interactions energy: -69.634
where: short stacking energy: -27.438
Base-Backbone interact. energy: -0.719
local terms energy: -35.967760
where:
bonds (distance) C4'-P energy: -7.552
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -6.118
flat angles P-C4'-P energy: -6.268
tors. eta vs tors. theta energy: -8.052
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: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -106.493360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.493360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.517476 (E_RNA)
where:
Base-Base interactions energy: -70.193
where: short stacking energy: -27.819
Base-Backbone interact. energy: -1.426
local terms energy: -34.897880
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -5.212
flat angles C4'-P-C4' energy: -7.295
flat angles P-C4'-P energy: -6.673
tors. eta vs tors. theta energy: -8.014
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -104.664085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.664085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.669169 (E_RNA)
where:
Base-Base interactions energy: -68.975
where: short stacking energy: -28.735
Base-Backbone interact. energy: -0.574
local terms energy: -35.119875
where:
bonds (distance) C4'-P energy: -6.185
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -7.228
flat angles P-C4'-P energy: -4.674
tors. eta vs tors. theta energy: -9.315
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -99.961636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.961636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.963900 (E_RNA)
where:
Base-Base interactions energy: -64.788
where: short stacking energy: -30.095
Base-Backbone interact. energy: -0.006
local terms energy: -35.169456
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -7.584
flat angles C4'-P-C4' energy: -8.089
flat angles P-C4'-P energy: -5.079
tors. eta vs tors. theta energy: -7.115
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: 6
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -102.791501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.807658 (E_RNA)
where:
Base-Base interactions energy: -66.348
where: short stacking energy: -26.864
Base-Backbone interact. energy: 0.604
local terms energy: -37.063621
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.249
flat angles P-C4'-P energy: -6.612
tors. eta vs tors. theta energy: -4.682
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -98.267508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.267508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.338793 (E_RNA)
where:
Base-Base interactions energy: -65.801
where: short stacking energy: -27.095
Base-Backbone interact. energy: -0.000
local terms energy: -32.537129
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.911
flat angles P-C4'-P energy: -2.339
tors. eta vs tors. theta energy: -6.749
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: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -96.377465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.377465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.377465 (E_RNA)
where:
Base-Base interactions energy: -65.808
where: short stacking energy: -27.805
Base-Backbone interact. energy: -0.650
local terms energy: -29.919523
where:
bonds (distance) C4'-P energy: -5.104
bonds (distance) P-C4' energy: -6.368
flat angles C4'-P-C4' energy: -5.245
flat angles P-C4'-P energy: -4.643
tors. eta vs tors. theta energy: -8.560
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -94.713965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.713965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.878731 (E_RNA)
where:
Base-Base interactions energy: -59.696
where: short stacking energy: -24.203
Base-Backbone interact. energy: -0.235
local terms energy: -34.948061
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -6.118
flat angles P-C4'-P energy: -3.988
tors. eta vs tors. theta energy: -7.969
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -109.963731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.969189 (E_RNA)
where:
Base-Base interactions energy: -72.195
where: short stacking energy: -30.131
Base-Backbone interact. energy: -1.300
local terms energy: -36.474315
where:
bonds (distance) C4'-P energy: -7.870
bonds (distance) P-C4' energy: -7.531
flat angles C4'-P-C4' energy: -8.608
flat angles P-C4'-P energy: -4.648
tors. eta vs tors. theta energy: -7.817
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -108.484923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.484923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.484923 (E_RNA)
where:
Base-Base interactions energy: -75.741
where: short stacking energy: -28.780
Base-Backbone interact. energy: -1.326
local terms energy: -31.417992
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -6.717
flat angles C4'-P-C4' energy: -6.408
flat angles P-C4'-P energy: -3.567
tors. eta vs tors. theta energy: -7.007
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -105.462947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.462947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.583638 (E_RNA)
where:
Base-Base interactions energy: -67.888
where: short stacking energy: -27.397
Base-Backbone interact. energy: -1.625
local terms energy: -36.070257
where:
bonds (distance) C4'-P energy: -8.226
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -4.100
tors. eta vs tors. theta energy: -7.216
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: 4, replica: 8
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -103.070661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.081949 (E_RNA)
where:
Base-Base interactions energy: -67.935
where: short stacking energy: -27.699
Base-Backbone interact. energy: -0.464
local terms energy: -34.682829
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -7.034
flat angles C4'-P-C4' energy: -7.557
flat angles P-C4'-P energy: -4.687
tors. eta vs tors. theta energy: -7.266
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: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -104.395211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.395211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.403718 (E_RNA)
where:
Base-Base interactions energy: -66.551
where: short stacking energy: -26.848
Base-Backbone interact. energy: -1.016
local terms energy: -36.837212
where:
bonds (distance) C4'-P energy: -8.056
bonds (distance) P-C4' energy: -6.153
flat angles C4'-P-C4' energy: -8.526
flat angles P-C4'-P energy: -6.718
tors. eta vs tors. theta energy: -7.385
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -103.153306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.247771 (E_RNA)
where:
Base-Base interactions energy: -67.133
where: short stacking energy: -27.936
Base-Backbone interact. energy: -0.001
local terms energy: -36.113498
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -8.333
flat angles C4'-P-C4' energy: -5.760
flat angles P-C4'-P energy: -5.304
tors. eta vs tors. theta energy: -7.696
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: 9
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -95.641335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.655206 (E_RNA)
where:
Base-Base interactions energy: -67.009
where: short stacking energy: -27.509
Base-Backbone interact. energy: -1.262
local terms energy: -27.383876
where:
bonds (distance) C4'-P energy: -5.245
bonds (distance) P-C4' energy: -6.226
flat angles C4'-P-C4' energy: -4.715
flat angles P-C4'-P energy: -4.931
tors. eta vs tors. theta energy: -6.266
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: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -95.969152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.004647 (E_RNA)
where:
Base-Base interactions energy: -67.210
where: short stacking energy: -28.287
Base-Backbone interact. energy: -0.005
local terms energy: -28.789677
where:
bonds (distance) C4'-P energy: -7.427
bonds (distance) P-C4' energy: -6.422
flat angles C4'-P-C4' energy: -7.185
flat angles P-C4'-P energy: -1.078
tors. eta vs tors. theta energy: -6.678
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -88.100153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.100153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.259354 (E_RNA)
where:
Base-Base interactions energy: -55.551
where: short stacking energy: -20.467
Base-Backbone interact. energy: -0.059
local terms energy: -32.649050
where:
bonds (distance) C4'-P energy: -7.307
bonds (distance) P-C4' energy: -7.928
flat angles C4'-P-C4' energy: -7.774
flat angles P-C4'-P energy: -3.827
tors. eta vs tors. theta energy: -5.812
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: 10, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -96.864249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.864249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.903966 (E_RNA)
where:
Base-Base interactions energy: -63.491
where: short stacking energy: -28.215
Base-Backbone interact. energy: -0.648
local terms energy: -32.764922
where:
bonds (distance) C4'-P energy: -5.403
bonds (distance) P-C4' energy: -7.867
flat angles C4'-P-C4' energy: -7.447
flat angles P-C4'-P energy: -5.573
tors. eta vs tors. theta energy: -6.474
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: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -109.802154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.802154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.834144 (E_RNA)
where:
Base-Base interactions energy: -71.484
where: short stacking energy: -29.243
Base-Backbone interact. energy: -1.144
local terms energy: -37.206146
where:
bonds (distance) C4'-P energy: -6.847
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -6.409
flat angles P-C4'-P energy: -6.317
tors. eta vs tors. theta energy: -7.822
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -104.373886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.373886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.455395 (E_RNA)
where:
Base-Base interactions energy: -68.457
where: short stacking energy: -28.706
Base-Backbone interact. energy: -0.042
local terms energy: -35.956172
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -7.587
flat angles C4'-P-C4' energy: -8.773
flat angles P-C4'-P energy: -5.762
tors. eta vs tors. theta energy: -5.633
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: 3, replica: 8
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -110.035470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.035470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.035865 (E_RNA)
where:
Base-Base interactions energy: -71.634
where: short stacking energy: -30.728
Base-Backbone interact. energy: -0.086
local terms energy: -38.316668
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -6.942
flat angles P-C4'-P energy: -5.143
tors. eta vs tors. theta energy: -9.134
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -107.291009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.329188 (E_RNA)
where:
Base-Base interactions energy: -68.658
where: short stacking energy: -27.539
Base-Backbone interact. energy: -1.154
local terms energy: -37.517179
where:
bonds (distance) C4'-P energy: -7.803
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -8.227
flat angles P-C4'-P energy: -5.799
tors. eta vs tors. theta energy: -8.093
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: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -98.683353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.683353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.839710 (E_RNA)
where:
Base-Base interactions energy: -65.633
where: short stacking energy: -25.247
Base-Backbone interact. energy: -0.598
local terms energy: -32.608520
where:
bonds (distance) C4'-P energy: -5.207
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -7.951
flat angles P-C4'-P energy: -3.556
tors. eta vs tors. theta energy: -7.472
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -103.519425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.519425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.519425 (E_RNA)
where:
Base-Base interactions energy: -69.249
where: short stacking energy: -27.551
Base-Backbone interact. energy: -0.579
local terms energy: -33.691335
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -4.263
flat angles P-C4'-P energy: -5.284
tors. eta vs tors. theta energy: -7.924
Dist. restrs. and SS energy: -0.000 (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: 40
Temperature: 1.200000
Total energy: -94.598352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.598352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.650718 (E_RNA)
where:
Base-Base interactions energy: -63.101
where: short stacking energy: -26.459
Base-Backbone interact. energy: -0.448
local terms energy: -31.100998
where:
bonds (distance) C4'-P energy: -6.540
bonds (distance) P-C4' energy: -6.611
flat angles C4'-P-C4' energy: -8.251
flat angles P-C4'-P energy: -2.979
tors. eta vs tors. theta energy: -6.720
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: 9
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -95.923876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.923876 (E_RNA)
where:
Base-Base interactions energy: -66.271
where: short stacking energy: -26.468
Base-Backbone interact. energy: -0.226
local terms energy: -29.427501
where:
bonds (distance) C4'-P energy: -5.597
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -5.923
flat angles P-C4'-P energy: -2.418
tors. eta vs tors. theta energy: -6.405
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -89.940885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.940885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.972405 (E_RNA)
where:
Base-Base interactions energy: -59.000
where: short stacking energy: -27.310
Base-Backbone interact. energy: -0.356
local terms energy: -30.616596
where:
bonds (distance) C4'-P energy: -5.873
bonds (distance) P-C4' energy: -8.038
flat angles C4'-P-C4' energy: -4.394
flat angles P-C4'-P energy: -3.491
tors. eta vs tors. theta energy: -8.821
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: 7
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -93.179221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.179221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.252669 (E_RNA)
where:
Base-Base interactions energy: -61.469
where: short stacking energy: -19.177
Base-Backbone interact. energy: -0.002
local terms energy: -31.782003
where:
bonds (distance) C4'-P energy: -6.681
bonds (distance) P-C4' energy: -6.284
flat angles C4'-P-C4' energy: -6.502
flat angles P-C4'-P energy: -4.817
tors. eta vs tors. theta energy: -7.498
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -111.184453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.184453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.184453 (E_RNA)
where:
Base-Base interactions energy: -71.890
where: short stacking energy: -27.487
Base-Backbone interact. energy: -0.993
local terms energy: -38.301895
where:
bonds (distance) C4'-P energy: -7.186
bonds (distance) P-C4' energy: -9.327
flat angles C4'-P-C4' energy: -8.310
flat angles P-C4'-P energy: -6.562
tors. eta vs tors. theta energy: -6.917
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -112.656685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.656685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.656685 (E_RNA)
where:
Base-Base interactions energy: -71.374
where: short stacking energy: -29.692
Base-Backbone interact. energy: -1.336
local terms energy: -39.945944
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -8.201
flat angles P-C4'-P energy: -7.023
tors. eta vs tors. theta energy: -7.946
Dist. restrs. and SS energy: 0.000 (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: 41
Temperature: 1.000000
Total energy: -105.527526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.527526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.719925 (E_RNA)
where:
Base-Base interactions energy: -64.465
where: short stacking energy: -24.865
Base-Backbone interact. energy: -1.396
local terms energy: -39.858167
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -9.066
flat angles C4'-P-C4' energy: -9.007
flat angles P-C4'-P energy: -6.407
tors. eta vs tors. theta energy: -7.604
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: 4, replica: 1
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -106.794269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.794269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.813852 (E_RNA)
where:
Base-Base interactions energy: -69.668
where: short stacking energy: -29.457
Base-Backbone interact. energy: -0.001
local terms energy: -37.144706
where:
bonds (distance) C4'-P energy: -6.251
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.904
flat angles P-C4'-P energy: -4.475
tors. eta vs tors. theta energy: -8.936
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -101.642865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.642865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.663860 (E_RNA)
where:
Base-Base interactions energy: -65.793
where: short stacking energy: -29.287
Base-Backbone interact. energy: -0.027
local terms energy: -35.843847
where:
bonds (distance) C4'-P energy: -7.695
bonds (distance) P-C4' energy: -9.131
flat angles C4'-P-C4' energy: -8.667
flat angles P-C4'-P energy: -5.788
tors. eta vs tors. theta energy: -4.563
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -102.877361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.937138 (E_RNA)
where:
Base-Base interactions energy: -67.521
where: short stacking energy: -28.052
Base-Backbone interact. energy: -0.064
local terms energy: -35.352617
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -7.159
flat angles C4'-P-C4' energy: -7.790
flat angles P-C4'-P energy: -4.634
tors. eta vs tors. theta energy: -8.579
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: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -99.923567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.086429 (E_RNA)
where:
Base-Base interactions energy: -66.899
where: short stacking energy: -26.275
Base-Backbone interact. energy: -0.947
local terms energy: -32.240473
where:
bonds (distance) C4'-P energy: -6.860
bonds (distance) P-C4' energy: -5.858
flat angles C4'-P-C4' energy: -6.148
flat angles P-C4'-P energy: -6.972
tors. eta vs tors. theta energy: -6.402
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: 8, replica: 4
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -90.497300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.497300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.501116 (E_RNA)
where:
Base-Base interactions energy: -59.626
where: short stacking energy: -21.689
Base-Backbone interact. energy: -0.014
local terms energy: -30.860814
where:
bonds (distance) C4'-P energy: -9.153
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -8.021
flat angles P-C4'-P energy: -2.270
tors. eta vs tors. theta energy: -5.196
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -98.049745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.502554 (E_RNA)
where:
Base-Base interactions energy: -62.972
where: short stacking energy: -22.305
Base-Backbone interact. energy: -0.116
local terms energy: -35.415067
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -7.054
flat angles P-C4'-P energy: -4.391
tors. eta vs tors. theta energy: -6.656
Dist. restrs. and SS energy: 0.453 (S_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: 41
Temperature: 1.350000
Total energy: -95.453201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.453201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.572745 (E_RNA)
where:
Base-Base interactions energy: -59.046
where: short stacking energy: -26.744
Base-Backbone interact. energy: -0.591
local terms energy: -35.936446
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.054
flat angles P-C4'-P energy: -5.061
tors. eta vs tors. theta energy: -6.481
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -108.432461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.432461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.485836 (E_RNA)
where:
Base-Base interactions energy: -70.641
where: short stacking energy: -26.621
Base-Backbone interact. energy: -0.850
local terms energy: -36.995322
where:
bonds (distance) C4'-P energy: -8.358
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -8.531
flat angles P-C4'-P energy: -5.878
tors. eta vs tors. theta energy: -6.011
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: 42
Temperature: 0.950000
Total energy: -109.249410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.249410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.262059 (E_RNA)
where:
Base-Base interactions energy: -70.369
where: short stacking energy: -27.047
Base-Backbone interact. energy: -0.104
local terms energy: -38.788954
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -7.323
flat angles P-C4'-P energy: -6.137
tors. eta vs tors. theta energy: -7.494
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -106.908868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.908868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.972208 (E_RNA)
where:
Base-Base interactions energy: -68.516
where: short stacking energy: -25.621
Base-Backbone interact. energy: -0.777
local terms energy: -37.678891
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -8.566
flat angles C4'-P-C4' energy: -8.784
flat angles P-C4'-P energy: -7.388
tors. eta vs tors. theta energy: -5.167
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -102.277200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.277200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.392907 (E_RNA)
where:
Base-Base interactions energy: -67.917
where: short stacking energy: -29.053
Base-Backbone interact. energy: -1.038
local terms energy: -33.437856
where:
bonds (distance) C4'-P energy: -7.339
bonds (distance) P-C4' energy: -5.966
flat angles C4'-P-C4' energy: -8.696
flat angles P-C4'-P energy: -4.511
tors. eta vs tors. theta energy: -6.927
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: 5, replica: 6
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -103.572059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.572059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.626372 (E_RNA)
where:
Base-Base interactions energy: -69.887
where: short stacking energy: -29.388
Base-Backbone interact. energy: -1.291
local terms energy: -32.447630
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -6.739
flat angles P-C4'-P energy: -4.198
tors. eta vs tors. theta energy: -6.052
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: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -95.266027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.266027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.461765 (E_RNA)
where:
Base-Base interactions energy: -59.144
where: short stacking energy: -24.270
Base-Backbone interact. energy: -0.786
local terms energy: -35.531474
where:
bonds (distance) C4'-P energy: -6.805
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: -7.044
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -97.432402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.432402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.464804 (E_RNA)
where:
Base-Base interactions energy: -66.935
where: short stacking energy: -31.330
Base-Backbone interact. energy: -0.001
local terms energy: -30.529105
where:
bonds (distance) C4'-P energy: -6.968
bonds (distance) P-C4' energy: -6.455
flat angles C4'-P-C4' energy: -7.388
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -3.714
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -93.885327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.885327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.990404 (E_RNA)
where:
Base-Base interactions energy: -65.945
where: short stacking energy: -27.442
Base-Backbone interact. energy: 1.230
local terms energy: -29.275308
where:
bonds (distance) C4'-P energy: -5.261
bonds (distance) P-C4' energy: -7.072
flat angles C4'-P-C4' energy: -5.665
flat angles P-C4'-P energy: -4.100
tors. eta vs tors. theta energy: -7.176
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: 9, replica: 7
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -95.781595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.781595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.841942 (E_RNA)
where:
Base-Base interactions energy: -62.563
where: short stacking energy: -26.545
Base-Backbone interact. energy: -0.040
local terms energy: -33.239894
where:
bonds (distance) C4'-P energy: -7.882
bonds (distance) P-C4' energy: -5.978
flat angles C4'-P-C4' energy: -7.670
flat angles P-C4'-P energy: -4.889
tors. eta vs tors. theta energy: -6.822
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: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -85.682242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.682242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.742549 (E_RNA)
where:
Base-Base interactions energy: -62.878
where: short stacking energy: -22.172
Base-Backbone interact. energy: -0.199
local terms energy: -22.665407
where:
bonds (distance) C4'-P energy: -2.844
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -2.440
flat angles P-C4'-P energy: -4.736
tors. eta vs tors. theta energy: -3.988
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: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -111.156104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.156104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.163891 (E_RNA)
where:
Base-Base interactions energy: -75.316
where: short stacking energy: -31.023
Base-Backbone interact. energy: -1.442
local terms energy: -34.405854
where:
bonds (distance) C4'-P energy: -8.743
bonds (distance) P-C4' energy: -7.174
flat angles C4'-P-C4' energy: -7.096
flat angles P-C4'-P energy: -4.063
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -106.797783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.799189 (E_RNA)
where:
Base-Base interactions energy: -70.655
where: short stacking energy: -29.383
Base-Backbone interact. energy: -0.046
local terms energy: -36.098405
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -6.547
flat angles C4'-P-C4' energy: -8.367
flat angles P-C4'-P energy: -5.357
tors. eta vs tors. theta energy: -9.037
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: 43
Temperature: 1.000000
Total energy: -105.802231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.808265 (E_RNA)
where:
Base-Base interactions energy: -70.980
where: short stacking energy: -27.961
Base-Backbone interact. energy: -0.055
local terms energy: -34.773878
where:
bonds (distance) C4'-P energy: -6.702
bonds (distance) P-C4' energy: -6.293
flat angles C4'-P-C4' energy: -8.359
flat angles P-C4'-P energy: -5.203
tors. eta vs tors. theta energy: -8.217
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -103.524524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.524524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.660400 (E_RNA)
where:
Base-Base interactions energy: -67.169
where: short stacking energy: -29.335
Base-Backbone interact. energy: -0.337
local terms energy: -36.154533
where:
bonds (distance) C4'-P energy: -8.175
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -5.092
flat angles P-C4'-P energy: -6.146
tors. eta vs tors. theta energy: -8.788
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -101.550217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.665366 (E_RNA)
where:
Base-Base interactions energy: -63.470
where: short stacking energy: -21.762
Base-Backbone interact. energy: -1.476
local terms energy: -36.719474
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -9.180
flat angles P-C4'-P energy: -4.145
tors. eta vs tors. theta energy: -6.918
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: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -102.049730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.130921 (E_RNA)
where:
Base-Base interactions energy: -69.756
where: short stacking energy: -32.595
Base-Backbone interact. energy: -0.092
local terms energy: -32.283055
where:
bonds (distance) C4'-P energy: -7.091
bonds (distance) P-C4' energy: -7.107
flat angles C4'-P-C4' energy: -7.180
flat angles P-C4'-P energy: -3.459
tors. eta vs tors. theta energy: -7.446
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: 7, replica: 3
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -101.678908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.678908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.711576 (E_RNA)
where:
Base-Base interactions energy: -70.498
where: short stacking energy: -27.935
Base-Backbone interact. energy: -0.788
local terms energy: -30.425467
where:
bonds (distance) C4'-P energy: -5.386
bonds (distance) P-C4' energy: -5.933
flat angles C4'-P-C4' energy: -4.484
flat angles P-C4'-P energy: -6.287
tors. eta vs tors. theta energy: -8.336
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: 5
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -98.730001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.730001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.836651 (E_RNA)
where:
Base-Base interactions energy: -60.293
where: short stacking energy: -22.899
Base-Backbone interact. energy: -0.881
local terms energy: -37.662533
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.609
flat angles C4'-P-C4' energy: -8.653
flat angles P-C4'-P energy: -4.684
tors. eta vs tors. theta energy: -8.307
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -92.648976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.648976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.648976 (E_RNA)
where:
Base-Base interactions energy: -62.536
where: short stacking energy: -28.233
Base-Backbone interact. energy: -0.010
local terms energy: -30.102596
where:
bonds (distance) C4'-P energy: -6.790
bonds (distance) P-C4' energy: -3.187
flat angles C4'-P-C4' energy: -6.722
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: -8.394
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: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -91.124595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.124595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.124595 (E_RNA)
where:
Base-Base interactions energy: -59.349
where: short stacking energy: -28.257
Base-Backbone interact. energy: -0.006
local terms energy: -31.769582
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -7.541
flat angles P-C4'-P energy: -1.161
tors. eta vs tors. theta energy: -6.211
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -106.621371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.621371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.621371 (E_RNA)
where:
Base-Base interactions energy: -71.935
where: short stacking energy: -29.460
Base-Backbone interact. energy: -0.416
local terms energy: -34.271074
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.138
flat angles C4'-P-C4' energy: -6.407
flat angles P-C4'-P energy: -5.197
tors. eta vs tors. theta energy: -7.531
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -106.036217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.036217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.036217 (E_RNA)
where:
Base-Base interactions energy: -69.812
where: short stacking energy: -29.508
Base-Backbone interact. energy: 0.087
local terms energy: -36.311543
where:
bonds (distance) C4'-P energy: -5.832
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -8.335
flat angles P-C4'-P energy: -6.364
tors. eta vs tors. theta energy: -6.700
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: 3, replica: 6
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -104.288002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.288002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.294484 (E_RNA)
where:
Base-Base interactions energy: -65.391
where: short stacking energy: -25.700
Base-Backbone interact. energy: -2.056
local terms energy: -36.847569
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -7.246
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -103.052579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.052579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.114310 (E_RNA)
where:
Base-Base interactions energy: -68.840
where: short stacking energy: -29.568
Base-Backbone interact. energy: -0.271
local terms energy: -34.002627
where:
bonds (distance) C4'-P energy: -7.258
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -8.050
flat angles P-C4'-P energy: -5.014
tors. eta vs tors. theta energy: -6.182
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: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -99.967641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.974292 (E_RNA)
where:
Base-Base interactions energy: -69.389
where: short stacking energy: -25.193
Base-Backbone interact. energy: -0.073
local terms energy: -30.513098
where:
bonds (distance) C4'-P energy: -4.926
bonds (distance) P-C4' energy: -7.787
flat angles C4'-P-C4' energy: -8.067
flat angles P-C4'-P energy: -3.077
tors. eta vs tors. theta energy: -6.657
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: 1
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -101.544103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.544103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.837349 (E_RNA)
where:
Base-Base interactions energy: -70.278
where: short stacking energy: -27.786
Base-Backbone interact. energy: 0.234
local terms energy: -31.793116
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -4.907
flat angles C4'-P-C4' energy: -5.938
flat angles P-C4'-P energy: -3.620
tors. eta vs tors. theta energy: -9.508
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: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -96.140910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.140910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.177969 (E_RNA)
where:
Base-Base interactions energy: -59.511
where: short stacking energy: -22.585
Base-Backbone interact. energy: -0.467
local terms energy: -36.199640
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -5.543
flat angles P-C4'-P energy: -6.537
tors. eta vs tors. theta energy: -7.205
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: 8, replica: 3
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -89.714286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.714286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.714286 (E_RNA)
where:
Base-Base interactions energy: -62.433
where: short stacking energy: -25.490
Base-Backbone interact. energy: 0.628
local terms energy: -27.908985
where:
bonds (distance) C4'-P energy: -8.536
bonds (distance) P-C4' energy: -5.735
flat angles C4'-P-C4' energy: -7.222
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: -1.969
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: 9, replica: 7
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -100.582947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.582947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.602527 (E_RNA)
where:
Base-Base interactions energy: -66.379
where: short stacking energy: -30.583
Base-Backbone interact. energy: -0.001
local terms energy: -34.222431
where:
bonds (distance) C4'-P energy: -4.968
bonds (distance) P-C4' energy: -7.183
flat angles C4'-P-C4' energy: -9.219
flat angles P-C4'-P energy: -3.115
tors. eta vs tors. theta energy: -9.737
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: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -91.166065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.166065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.166065 (E_RNA)
where:
Base-Base interactions energy: -63.160
where: short stacking energy: -24.030
Base-Backbone interact. energy: -0.002
local terms energy: -28.003375
where:
bonds (distance) C4'-P energy: -5.961
bonds (distance) P-C4' energy: -6.877
flat angles C4'-P-C4' energy: -3.077
flat angles P-C4'-P energy: -3.600
tors. eta vs tors. theta energy: -8.489
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -106.774435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.774435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.783684 (E_RNA)
where:
Base-Base interactions energy: -72.872
where: short stacking energy: -29.980
Base-Backbone interact. energy: -0.593
local terms energy: -33.318712
where:
bonds (distance) C4'-P energy: -7.932
bonds (distance) P-C4' energy: -5.145
flat angles C4'-P-C4' energy: -7.519
flat angles P-C4'-P energy: -6.408
tors. eta vs tors. theta energy: -6.314
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: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -105.996603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.996603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.003354 (E_RNA)
where:
Base-Base interactions energy: -72.744
where: short stacking energy: -28.196
Base-Backbone interact. energy: -1.572
local terms energy: -31.687641
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -7.058
flat angles C4'-P-C4' energy: -7.380
flat angles P-C4'-P energy: -3.146
tors. eta vs tors. theta energy: -6.801
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: 8
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -105.390609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.390609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.390609 (E_RNA)
where:
Base-Base interactions energy: -70.338
where: short stacking energy: -28.903
Base-Backbone interact. energy: 0.389
local terms energy: -35.441047
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -7.259
flat angles C4'-P-C4' energy: -6.264
flat angles P-C4'-P energy: -6.333
tors. eta vs tors. theta energy: -8.742
Dist. restrs. and SS energy: 0.000 (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: 45
Temperature: 1.050000
Total energy: -103.468565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.468565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.491840 (E_RNA)
where:
Base-Base interactions energy: -70.596
where: short stacking energy: -29.477
Base-Backbone interact. energy: -0.569
local terms energy: -32.326828
where:
bonds (distance) C4'-P energy: -8.371
bonds (distance) P-C4' energy: -5.381
flat angles C4'-P-C4' energy: -7.575
flat angles P-C4'-P energy: -1.516
tors. eta vs tors. theta energy: -9.483
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: 2
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -98.247110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.247110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.247110 (E_RNA)
where:
Base-Base interactions energy: -69.754
where: short stacking energy: -27.587
Base-Backbone interact. energy: -0.028
local terms energy: -28.464192
where:
bonds (distance) C4'-P energy: -6.909
bonds (distance) P-C4' energy: -5.575
flat angles C4'-P-C4' energy: -7.720
flat angles P-C4'-P energy: -0.421
tors. eta vs tors. theta energy: -7.839
Dist. restrs. and SS energy: -0.000 (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: 45
Temperature: 1.150000
Total energy: -109.938632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.938632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.946144 (E_RNA)
where:
Base-Base interactions energy: -69.158
where: short stacking energy: -32.109
Base-Backbone interact. energy: -2.030
local terms energy: -38.757547
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -7.076
flat angles C4'-P-C4' energy: -8.429
flat angles P-C4'-P energy: -5.524
tors. eta vs tors. theta energy: -9.297
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: 45
Temperature: 1.200000
Total energy: -100.472684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.472684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.544953 (E_RNA)
where:
Base-Base interactions energy: -66.230
where: short stacking energy: -27.579
Base-Backbone interact. energy: -0.007
local terms energy: -34.307511
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.883
flat angles C4'-P-C4' energy: -7.859
flat angles P-C4'-P energy: -3.185
tors. eta vs tors. theta energy: -7.855
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: 7
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -95.711890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.711890 (E_RNA)
where:
Base-Base interactions energy: -69.824
where: short stacking energy: -26.837
Base-Backbone interact. energy: -0.638
local terms energy: -25.249493
where:
bonds (distance) C4'-P energy: -5.331
bonds (distance) P-C4' energy: -6.063
flat angles C4'-P-C4' energy: -6.590
flat angles P-C4'-P energy: -3.715
tors. eta vs tors. theta energy: -3.551
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -94.394246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.394246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.394246 (E_RNA)
where:
Base-Base interactions energy: -64.844
where: short stacking energy: -23.050
Base-Backbone interact. energy: -1.523
local terms energy: -28.027253
where:
bonds (distance) C4'-P energy: -5.830
bonds (distance) P-C4' energy: -3.842
flat angles C4'-P-C4' energy: -7.364
flat angles P-C4'-P energy: -3.697
tors. eta vs tors. theta energy: -7.294
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -85.995056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.995056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.027458 (E_RNA)
where:
Base-Base interactions energy: -56.354
where: short stacking energy: -19.823
Base-Backbone interact. energy: -0.371
local terms energy: -29.303208
where:
bonds (distance) C4'-P energy: -7.107
bonds (distance) P-C4' energy: -8.125
flat angles C4'-P-C4' energy: -5.353
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -2.513
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -108.112302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.112302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.112302 (E_RNA)
where:
Base-Base interactions energy: -74.007
where: short stacking energy: -27.715
Base-Backbone interact. energy: -0.085
local terms energy: -34.020247
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -5.465
flat angles P-C4'-P energy: -4.031
tors. eta vs tors. theta energy: -8.478
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -103.217052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.217052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.244523 (E_RNA)
where:
Base-Base interactions energy: -70.487
where: short stacking energy: -28.351
Base-Backbone interact. energy: -0.009
local terms energy: -32.748547
where:
bonds (distance) C4'-P energy: -5.501
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -7.456
flat angles P-C4'-P energy: -4.322
tors. eta vs tors. theta energy: -6.568
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: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -108.751391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.751391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.751391 (E_RNA)
where:
Base-Base interactions energy: -74.168
where: short stacking energy: -32.534
Base-Backbone interact. energy: -1.202
local terms energy: -33.381862
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -8.001
flat angles C4'-P-C4' energy: -4.720
flat angles P-C4'-P energy: -6.213
tors. eta vs tors. theta energy: -6.230
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -107.127584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.127584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.139995 (E_RNA)
where:
Base-Base interactions energy: -69.217
where: short stacking energy: -27.364
Base-Backbone interact. energy: -0.038
local terms energy: -37.884861
where:
bonds (distance) C4'-P energy: -7.704
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -6.992
flat angles P-C4'-P energy: -6.069
tors. eta vs tors. theta energy: -7.774
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: 2
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -106.220387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.220387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.220387 (E_RNA)
where:
Base-Base interactions energy: -72.636
where: short stacking energy: -28.994
Base-Backbone interact. energy: -0.012
local terms energy: -33.572710
where:
bonds (distance) C4'-P energy: -6.789
bonds (distance) P-C4' energy: -5.843
flat angles C4'-P-C4' energy: -7.094
flat angles P-C4'-P energy: -4.110
tors. eta vs tors. theta energy: -9.737
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -98.613452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.613452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.761564 (E_RNA)
where:
Base-Base interactions energy: -67.922
where: short stacking energy: -29.406
Base-Backbone interact. energy: 0.171
local terms energy: -31.010959
where:
bonds (distance) C4'-P energy: -5.385
bonds (distance) P-C4' energy: -6.895
flat angles C4'-P-C4' energy: -4.846
flat angles P-C4'-P energy: -4.265
tors. eta vs tors. theta energy: -9.619
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: 7, replica: 7
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -100.367701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.367701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.560066 (E_RNA)
where:
Base-Base interactions energy: -64.176
where: short stacking energy: -26.874
Base-Backbone interact. energy: -0.254
local terms energy: -36.129618
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -6.076
flat angles C4'-P-C4' energy: -8.576
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: -8.833
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: 1
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -99.556930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.556930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.561077 (E_RNA)
where:
Base-Base interactions energy: -67.068
where: short stacking energy: -26.166
Base-Backbone interact. energy: -0.001
local terms energy: -32.491999
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -5.904
flat angles C4'-P-C4' energy: -8.389
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: -6.892
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -91.711872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.711872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.711872 (E_RNA)
where:
Base-Base interactions energy: -65.491
where: short stacking energy: -23.892
Base-Backbone interact. energy: -0.353
local terms energy: -25.867674
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -5.408
flat angles C4'-P-C4' energy: -7.548
flat angles P-C4'-P energy: -0.395
tors. eta vs tors. theta energy: -5.045
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: 10, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -92.892478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.892478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.953813 (E_RNA)
where:
Base-Base interactions energy: -62.917
where: short stacking energy: -25.302
Base-Backbone interact. energy: -0.260
local terms energy: -29.776681
where:
bonds (distance) C4'-P energy: -3.771
bonds (distance) P-C4' energy: -5.767
flat angles C4'-P-C4' energy: -8.182
flat angles P-C4'-P energy: -5.066
tors. eta vs tors. theta energy: -6.991
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: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -107.308112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.308112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.313473 (E_RNA)
where:
Base-Base interactions energy: -68.317
where: short stacking energy: -30.203
Base-Backbone interact. energy: -1.625
local terms energy: -37.371250
where:
bonds (distance) C4'-P energy: -7.969
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -6.656
flat angles P-C4'-P energy: -5.243
tors. eta vs tors. theta energy: -8.159
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -107.726197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.772855 (E_RNA)
where:
Base-Base interactions energy: -70.923
where: short stacking energy: -32.197
Base-Backbone interact. energy: -0.954
local terms energy: -35.895684
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -7.985
flat angles C4'-P-C4' energy: -5.489
flat angles P-C4'-P energy: -4.750
tors. eta vs tors. theta energy: -9.284
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: 10
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -100.269190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.269190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.269190 (E_RNA)
where:
Base-Base interactions energy: -70.529
where: short stacking energy: -27.702
Base-Backbone interact. energy: -1.025
local terms energy: -28.715336
where:
bonds (distance) C4'-P energy: -6.942
bonds (distance) P-C4' energy: -4.734
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -3.474
tors. eta vs tors. theta energy: -5.647
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -104.092776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.092776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.117262 (E_RNA)
where:
Base-Base interactions energy: -66.870
where: short stacking energy: -27.618
Base-Backbone interact. energy: -0.541
local terms energy: -36.705594
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.696
flat angles P-C4'-P energy: -4.287
tors. eta vs tors. theta energy: -7.641
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -102.308454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.308454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.354710 (E_RNA)
where:
Base-Base interactions energy: -67.561
where: short stacking energy: -32.446
Base-Backbone interact. energy: -0.002
local terms energy: -34.792129
where:
bonds (distance) C4'-P energy: -6.264
bonds (distance) P-C4' energy: -8.044
flat angles C4'-P-C4' energy: -5.748
flat angles P-C4'-P energy: -6.087
tors. eta vs tors. theta energy: -8.649
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: 7
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -100.822677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.822677 (E_RNA)
where:
Base-Base interactions energy: -66.620
where: short stacking energy: -22.573
Base-Backbone interact. energy: -0.059
local terms energy: -34.143283
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -8.522
flat angles P-C4'-P energy: -5.351
tors. eta vs tors. theta energy: -5.071
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -99.048467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.048467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.167131 (E_RNA)
where:
Base-Base interactions energy: -66.899
where: short stacking energy: -25.632
Base-Backbone interact. energy: -0.001
local terms energy: -32.267728
where:
bonds (distance) C4'-P energy: -7.534
bonds (distance) P-C4' energy: -6.442
flat angles C4'-P-C4' energy: -5.071
flat angles P-C4'-P energy: -4.458
tors. eta vs tors. theta energy: -8.762
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: 8, replica: 9
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -98.306928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.306928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.339030 (E_RNA)
where:
Base-Base interactions energy: -63.937
where: short stacking energy: -26.125
Base-Backbone interact. energy: -0.753
local terms energy: -33.648436
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -9.571
flat angles C4'-P-C4' energy: -5.150
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: -6.009
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: 1
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -85.662238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.662238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.666887 (E_RNA)
where:
Base-Base interactions energy: -55.876
where: short stacking energy: -22.320
Base-Backbone interact. energy: -0.011
local terms energy: -29.779600
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -6.230
flat angles P-C4'-P energy: -4.501
tors. eta vs tors. theta energy: -3.755
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: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -92.130349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.130349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.130349 (E_RNA)
where:
Base-Base interactions energy: -56.919
where: short stacking energy: -22.181
Base-Backbone interact. energy: -0.971
local terms energy: -34.239705
where:
bonds (distance) C4'-P energy: -7.547
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -7.109
flat angles P-C4'-P energy: -4.706
tors. eta vs tors. theta energy: -6.686
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: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -107.682251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.682251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.684222 (E_RNA)
where:
Base-Base interactions energy: -72.323
where: short stacking energy: -33.034
Base-Backbone interact. energy: -0.000
local terms energy: -35.361115
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -5.338
flat angles P-C4'-P energy: -4.668
tors. eta vs tors. theta energy: -8.459
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: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -103.371501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.371501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.424648 (E_RNA)
where:
Base-Base interactions energy: -68.611
where: short stacking energy: -24.831
Base-Backbone interact. energy: -0.573
local terms energy: -34.241212
where:
bonds (distance) C4'-P energy: -8.523
bonds (distance) P-C4' energy: -5.607
flat angles C4'-P-C4' energy: -8.085
flat angles P-C4'-P energy: -3.050
tors. eta vs tors. theta energy: -8.976
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -104.948619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.948619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.048193 (E_RNA)
where:
Base-Base interactions energy: -70.078
where: short stacking energy: -29.331
Base-Backbone interact. energy: -0.739
local terms energy: -34.230397
where:
bonds (distance) C4'-P energy: -6.433
bonds (distance) P-C4' energy: -7.745
flat angles C4'-P-C4' energy: -8.691
flat angles P-C4'-P energy: -5.701
tors. eta vs tors. theta energy: -5.660
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: 4, replica: 10
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -102.906598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.906598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.906598 (E_RNA)
where:
Base-Base interactions energy: -67.106
where: short stacking energy: -26.541
Base-Backbone interact. energy: -1.049
local terms energy: -34.751591
where:
bonds (distance) C4'-P energy: -7.240
bonds (distance) P-C4' energy: -8.372
flat angles C4'-P-C4' energy: -6.374
flat angles P-C4'-P energy: -5.087
tors. eta vs tors. theta energy: -7.678
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -97.875007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.875007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.939629 (E_RNA)
where:
Base-Base interactions energy: -64.526
where: short stacking energy: -25.390
Base-Backbone interact. energy: -0.191
local terms energy: -33.223110
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -7.336
flat angles C4'-P-C4' energy: -5.342
flat angles P-C4'-P energy: -5.890
tors. eta vs tors. theta energy: -7.095
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: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -99.010601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.034045 (E_RNA)
where:
Base-Base interactions energy: -61.060
where: short stacking energy: -25.996
Base-Backbone interact. energy: -0.101
local terms energy: -37.873213
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.109
flat angles P-C4'-P energy: -5.988
tors. eta vs tors. theta energy: -6.405
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: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -97.229614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.229614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.345992 (E_RNA)
where:
Base-Base interactions energy: -66.481
where: short stacking energy: -27.611
Base-Backbone interact. energy: -0.001
local terms energy: -30.863874
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -4.792
flat angles C4'-P-C4' energy: -4.629
flat angles P-C4'-P energy: -4.898
tors. eta vs tors. theta energy: -8.211
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -99.615489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.615489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.636491 (E_RNA)
where:
Base-Base interactions energy: -64.033
where: short stacking energy: -30.292
Base-Backbone interact. energy: -1.614
local terms energy: -33.989392
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.231
flat angles C4'-P-C4' energy: -7.806
flat angles P-C4'-P energy: -4.701
tors. eta vs tors. theta energy: -5.856
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: 1
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -86.886758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.886758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.111102 (E_RNA)
where:
Base-Base interactions energy: -61.290
where: short stacking energy: -26.667
Base-Backbone interact. energy: -0.653
local terms energy: -25.168225
where:
bonds (distance) C4'-P energy: -7.223
bonds (distance) P-C4' energy: -5.765
flat angles C4'-P-C4' energy: -3.597
flat angles P-C4'-P energy: -3.664
tors. eta vs tors. theta energy: -4.920
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -90.327396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.327396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.356692 (E_RNA)
where:
Base-Base interactions energy: -62.802
where: short stacking energy: -25.265
Base-Backbone interact. energy: -0.460
local terms energy: -27.094544
where:
bonds (distance) C4'-P energy: -6.852
bonds (distance) P-C4' energy: -3.395
flat angles C4'-P-C4' energy: -8.068
flat angles P-C4'-P energy: -4.159
tors. eta vs tors. theta energy: -4.621
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: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -109.599856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.599856 (E_RNA)
where:
Base-Base interactions energy: -71.897
where: short stacking energy: -30.730
Base-Backbone interact. energy: -0.052
local terms energy: -37.651017
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -8.798
flat angles P-C4'-P energy: -2.934
tors. eta vs tors. theta energy: -8.909
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: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -107.170188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.170188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.256480 (E_RNA)
where:
Base-Base interactions energy: -69.620
where: short stacking energy: -27.992
Base-Backbone interact. energy: -1.342
local terms energy: -36.294772
where:
bonds (distance) C4'-P energy: -9.020
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -5.059
tors. eta vs tors. theta energy: -6.382
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -101.974691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.974691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.974691 (E_RNA)
where:
Base-Base interactions energy: -65.249
where: short stacking energy: -24.056
Base-Backbone interact. energy: -1.403
local terms energy: -35.322803
where:
bonds (distance) C4'-P energy: -8.192
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -8.433
flat angles P-C4'-P energy: -3.212
tors. eta vs tors. theta energy: -7.339
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -98.771183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.771183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.806289 (E_RNA)
where:
Base-Base interactions energy: -65.726
where: short stacking energy: -27.617
Base-Backbone interact. energy: 0.164
local terms energy: -33.244830
where:
bonds (distance) C4'-P energy: -8.611
bonds (distance) P-C4' energy: -7.509
flat angles C4'-P-C4' energy: -6.061
flat angles P-C4'-P energy: -3.333
tors. eta vs tors. theta energy: -7.731
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: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -100.864335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.864335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.874448 (E_RNA)
where:
Base-Base interactions energy: -71.289
where: short stacking energy: -34.768
Base-Backbone interact. energy: 0.863
local terms energy: -30.448139
where:
bonds (distance) C4'-P energy: -7.908
bonds (distance) P-C4' energy: -3.180
flat angles C4'-P-C4' energy: -7.798
flat angles P-C4'-P energy: -5.676
tors. eta vs tors. theta energy: -5.887
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: 9
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -99.822883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.822883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.834569 (E_RNA)
where:
Base-Base interactions energy: -65.948
where: short stacking energy: -33.605
Base-Backbone interact. energy: -0.009
local terms energy: -33.877479
where:
bonds (distance) C4'-P energy: -6.114
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -8.335
flat angles P-C4'-P energy: -5.391
tors. eta vs tors. theta energy: -5.165
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: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -103.128114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.128114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.136922 (E_RNA)
where:
Base-Base interactions energy: -72.187
where: short stacking energy: -29.386
Base-Backbone interact. energy: -0.007
local terms energy: -30.943202
where:
bonds (distance) C4'-P energy: -2.925
bonds (distance) P-C4' energy: -7.752
flat angles C4'-P-C4' energy: -6.689
flat angles P-C4'-P energy: -5.588
tors. eta vs tors. theta energy: -7.989
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -96.443123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.443123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.460021 (E_RNA)
where:
Base-Base interactions energy: -60.944
where: short stacking energy: -21.817
Base-Backbone interact. energy: -1.031
local terms energy: -34.484557
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -7.208
flat angles P-C4'-P energy: -6.372
tors. eta vs tors. theta energy: -4.562
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: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -93.843061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.860277 (E_RNA)
where:
Base-Base interactions energy: -61.401
where: short stacking energy: -22.833
Base-Backbone interact. energy: -0.003
local terms energy: -32.456311
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -6.678
flat angles C4'-P-C4' energy: -4.746
flat angles P-C4'-P energy: -5.024
tors. eta vs tors. theta energy: -7.968
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: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -94.039491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.039491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.039491 (E_RNA)
where:
Base-Base interactions energy: -65.409
where: short stacking energy: -25.198
Base-Backbone interact. energy: -0.071
local terms energy: -28.558885
where:
bonds (distance) C4'-P energy: -6.080
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -2.144
flat angles P-C4'-P energy: -6.063
tors. eta vs tors. theta energy: -5.628
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -108.930205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.930205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.930205 (E_RNA)
where:
Base-Base interactions energy: -69.124
where: short stacking energy: -27.213
Base-Backbone interact. energy: -1.612
local terms energy: -38.193654
where:
bonds (distance) C4'-P energy: -7.373
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.871
flat angles P-C4'-P energy: -6.548
tors. eta vs tors. theta energy: -7.290
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: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -108.885858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.897110 (E_RNA)
where:
Base-Base interactions energy: -72.349
where: short stacking energy: -28.967
Base-Backbone interact. energy: -0.266
local terms energy: -36.281593
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -7.039
flat angles C4'-P-C4' energy: -7.632
flat angles P-C4'-P energy: -5.721
tors. eta vs tors. theta energy: -8.595
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: 50
Temperature: 1.000000
Total energy: -103.842258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.029194 (E_RNA)
where:
Base-Base interactions energy: -69.268
where: short stacking energy: -30.988
Base-Backbone interact. energy: -0.263
local terms energy: -34.497949
where:
bonds (distance) C4'-P energy: -5.401
bonds (distance) P-C4' energy: -8.023
flat angles C4'-P-C4' energy: -6.338
flat angles P-C4'-P energy: -6.672
tors. eta vs tors. theta energy: -8.064
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: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -102.775647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.775647 (E_RNA)
where:
Base-Base interactions energy: -70.518
where: short stacking energy: -31.321
Base-Backbone interact. energy: -0.397
local terms energy: -31.861157
where:
bonds (distance) C4'-P energy: -7.464
bonds (distance) P-C4' energy: -5.441
flat angles C4'-P-C4' energy: -8.060
flat angles P-C4'-P energy: -1.768
tors. eta vs tors. theta energy: -9.129
Dist. restrs. and SS energy: -0.000 (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: 50
Temperature: 1.100000
Total energy: -105.260149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.260149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.271524 (E_RNA)
where:
Base-Base interactions energy: -71.358
where: short stacking energy: -29.474
Base-Backbone interact. energy: -0.646
local terms energy: -33.267356
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -6.847
flat angles C4'-P-C4' energy: -7.430
flat angles P-C4'-P energy: -6.361
tors. eta vs tors. theta energy: -6.221
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -101.659332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.659332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.659332 (E_RNA)
where:
Base-Base interactions energy: -66.588
where: short stacking energy: -23.519
Base-Backbone interact. energy: -0.023
local terms energy: -35.048095
where:
bonds (distance) C4'-P energy: -7.161
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -8.678
flat angles P-C4'-P energy: -2.900
tors. eta vs tors. theta energy: -8.736
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -91.146210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.146210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.635318 (E_RNA)
where:
Base-Base interactions energy: -64.624
where: short stacking energy: -27.402
Base-Backbone interact. energy: -0.018
local terms energy: -26.993308
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -3.391
flat angles C4'-P-C4' energy: -5.533
flat angles P-C4'-P energy: -4.083
tors. eta vs tors. theta energy: -6.717
Dist. restrs. and SS energy: 0.489 (S_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: 50
Temperature: 1.250000
Total energy: -95.253919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.253919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.257352 (E_RNA)
where:
Base-Base interactions energy: -65.633
where: short stacking energy: -28.838
Base-Backbone interact. energy: -0.172
local terms energy: -29.452366
where:
bonds (distance) C4'-P energy: -4.914
bonds (distance) P-C4' energy: -4.875
flat angles C4'-P-C4' energy: -6.093
flat angles P-C4'-P energy: -4.013
tors. eta vs tors. theta energy: -9.558
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: 3
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -92.806451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.806451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.923280 (E_RNA)
where:
Base-Base interactions energy: -59.655
where: short stacking energy: -23.647
Base-Backbone interact. energy: -1.624
local terms energy: -31.644505
where:
bonds (distance) C4'-P energy: -6.202
bonds (distance) P-C4' energy: -6.628
flat angles C4'-P-C4' energy: -5.829
flat angles P-C4'-P energy: -5.278
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -92.055541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.151786 (E_RNA)
where:
Base-Base interactions energy: -62.597
where: short stacking energy: -25.430
Base-Backbone interact. energy: -0.279
local terms energy: -29.275641
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -7.732
flat angles C4'-P-C4' energy: -4.274
flat angles P-C4'-P energy: -4.107
tors. eta vs tors. theta energy: -6.792
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: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -106.274877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.274877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.513852 (E_RNA)
where:
Base-Base interactions energy: -71.848
where: short stacking energy: -29.381
Base-Backbone interact. energy: -0.645
local terms energy: -34.020674
where:
bonds (distance) C4'-P energy: -6.375
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -7.214
flat angles P-C4'-P energy: -4.814
tors. eta vs tors. theta energy: -6.791
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -106.567040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.567040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.573690 (E_RNA)
where:
Base-Base interactions energy: -69.618
where: short stacking energy: -26.914
Base-Backbone interact. energy: -0.658
local terms energy: -36.297037
where:
bonds (distance) C4'-P energy: -7.088
bonds (distance) P-C4' energy: -8.545
flat angles C4'-P-C4' energy: -8.156
flat angles P-C4'-P energy: -4.886
tors. eta vs tors. theta energy: -7.622
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: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -112.157292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.157292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.218119 (E_RNA)
where:
Base-Base interactions energy: -74.958
where: short stacking energy: -28.054
Base-Backbone interact. energy: -1.461
local terms energy: -35.799510
where:
bonds (distance) C4'-P energy: -6.946
bonds (distance) P-C4' energy: -9.119
flat angles C4'-P-C4' energy: -4.797
flat angles P-C4'-P energy: -6.247
tors. eta vs tors. theta energy: -8.690
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -100.608010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.790359 (E_RNA)
where:
Base-Base interactions energy: -66.067
where: short stacking energy: -26.534
Base-Backbone interact. energy: -0.486
local terms energy: -34.237275
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -8.641
flat angles P-C4'-P energy: -5.236
tors. eta vs tors. theta energy: -4.899
Dist. restrs. and SS energy: 0.182 (S_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: 51
Temperature: 1.100000
Total energy: -104.030056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.066194 (E_RNA)
where:
Base-Base interactions energy: -69.205
where: short stacking energy: -26.691
Base-Backbone interact. energy: 0.644
local terms energy: -35.505755
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -8.625
flat angles P-C4'-P energy: -1.392
tors. eta vs tors. theta energy: -9.488
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -98.753178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.753178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.820619 (E_RNA)
where:
Base-Base interactions energy: -63.968
where: short stacking energy: -26.003
Base-Backbone interact. energy: -0.412
local terms energy: -34.440484
where:
bonds (distance) C4'-P energy: -4.594
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -5.376
flat angles P-C4'-P energy: -6.200
tors. eta vs tors. theta energy: -9.616
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: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -88.426506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.426506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.552758 (E_RNA)
where:
Base-Base interactions energy: -58.777
where: short stacking energy: -25.364
Base-Backbone interact. energy: -0.893
local terms energy: -28.883194
where:
bonds (distance) C4'-P energy: -6.566
bonds (distance) P-C4' energy: -7.702
flat angles C4'-P-C4' energy: -5.217
flat angles P-C4'-P energy: -5.206
tors. eta vs tors. theta energy: -4.192
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -91.981864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.026965 (E_RNA)
where:
Base-Base interactions energy: -63.069
where: short stacking energy: -24.346
Base-Backbone interact. energy: -0.160
local terms energy: -28.797683
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -6.220
flat angles C4'-P-C4' energy: -7.317
flat angles P-C4'-P energy: -2.627
tors. eta vs tors. theta energy: -5.074
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -95.213073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.213073 (E_RNA)
where:
Base-Base interactions energy: -61.895
where: short stacking energy: -24.819
Base-Backbone interact. energy: -0.549
local terms energy: -32.769042
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -6.457
flat angles P-C4'-P energy: -2.142
tors. eta vs tors. theta energy: -9.484
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -89.498402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.498402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.498402 (E_RNA)
where:
Base-Base interactions energy: -65.310
where: short stacking energy: -28.085
Base-Backbone interact. energy: -0.003
local terms energy: -24.185664
where:
bonds (distance) C4'-P energy: -2.285
bonds (distance) P-C4' energy: -4.696
flat angles C4'-P-C4' energy: -6.154
flat angles P-C4'-P energy: -4.783
tors. eta vs tors. theta energy: -6.267
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: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -108.947845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.947845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.950664 (E_RNA)
where:
Base-Base interactions energy: -73.422
where: short stacking energy: -30.131
Base-Backbone interact. energy: -1.406
local terms energy: -34.122658
where:
bonds (distance) C4'-P energy: -7.439
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -7.497
flat angles P-C4'-P energy: -5.836
tors. eta vs tors. theta energy: -4.907
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -106.889402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.889402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.901798 (E_RNA)
where:
Base-Base interactions energy: -71.885
where: short stacking energy: -28.203
Base-Backbone interact. energy: -1.395
local terms energy: -33.622026
where:
bonds (distance) C4'-P energy: -6.727
bonds (distance) P-C4' energy: -6.480
flat angles C4'-P-C4' energy: -7.740
flat angles P-C4'-P energy: -4.714
tors. eta vs tors. theta energy: -7.961
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -106.940078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.940078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.943567 (E_RNA)
where:
Base-Base interactions energy: -70.990
where: short stacking energy: -29.554
Base-Backbone interact. energy: -0.042
local terms energy: -35.911271
where:
bonds (distance) C4'-P energy: -7.071
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -7.839
flat angles P-C4'-P energy: -5.777
tors. eta vs tors. theta energy: -6.581
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: 4
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -103.380804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.528354 (E_RNA)
where:
Base-Base interactions energy: -69.258
where: short stacking energy: -26.604
Base-Backbone interact. energy: -0.084
local terms energy: -34.186133
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -8.808
flat angles C4'-P-C4' energy: -4.784
flat angles P-C4'-P energy: -3.535
tors. eta vs tors. theta energy: -9.420
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: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -100.423130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.423130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.527010 (E_RNA)
where:
Base-Base interactions energy: -66.718
where: short stacking energy: -26.061
Base-Backbone interact. energy: -0.143
local terms energy: -33.665326
where:
bonds (distance) C4'-P energy: -7.005
bonds (distance) P-C4' energy: -6.557
flat angles C4'-P-C4' energy: -8.417
flat angles P-C4'-P energy: -3.750
tors. eta vs tors. theta energy: -7.937
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: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -101.106773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.106773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.232942 (E_RNA)
where:
Base-Base interactions energy: -64.139
where: short stacking energy: -25.654
Base-Backbone interact. energy: -0.644
local terms energy: -36.449708
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -7.326
flat angles C4'-P-C4' energy: -8.475
flat angles P-C4'-P energy: -4.693
tors. eta vs tors. theta energy: -8.289
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: 7, replica: 8
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -97.043579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.043579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.051604 (E_RNA)
where:
Base-Base interactions energy: -63.407
where: short stacking energy: -26.306
Base-Backbone interact. energy: -0.003
local terms energy: -33.642134
where:
bonds (distance) C4'-P energy: -6.457
bonds (distance) P-C4' energy: -6.622
flat angles C4'-P-C4' energy: -7.069
flat angles P-C4'-P energy: -5.696
tors. eta vs tors. theta energy: -7.797
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -96.621345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.621345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.704613 (E_RNA)
where:
Base-Base interactions energy: -64.114
where: short stacking energy: -28.035
Base-Backbone interact. energy: -1.181
local terms energy: -31.409702
where:
bonds (distance) C4'-P energy: -4.802
bonds (distance) P-C4' energy: -7.739
flat angles C4'-P-C4' energy: -5.813
flat angles P-C4'-P energy: -5.647
tors. eta vs tors. theta energy: -7.409
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: 9, replica: 5
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -92.401254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.401254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.430079 (E_RNA)
where:
Base-Base interactions energy: -59.016
where: short stacking energy: -22.118
Base-Backbone interact. energy: -0.471
local terms energy: -32.943778
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -6.637
flat angles P-C4'-P energy: -6.699
tors. eta vs tors. theta energy: -4.371
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -92.203600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.203600 (E_RNA)
where:
Base-Base interactions energy: -65.663
where: short stacking energy: -23.612
Base-Backbone interact. energy: 0.356
local terms energy: -26.896933
where:
bonds (distance) C4'-P energy: -5.308
bonds (distance) P-C4' energy: -4.359
flat angles C4'-P-C4' energy: -6.318
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -4.534
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -105.439184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.439184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.446457 (E_RNA)
where:
Base-Base interactions energy: -70.070
where: short stacking energy: -29.422
Base-Backbone interact. energy: -0.108
local terms energy: -35.268793
where:
bonds (distance) C4'-P energy: -6.983
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -8.834
flat angles P-C4'-P energy: -2.216
tors. eta vs tors. theta energy: -7.894
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: 9
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -105.025821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.025821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.114696 (E_RNA)
where:
Base-Base interactions energy: -69.159
where: short stacking energy: -25.696
Base-Backbone interact. energy: -0.678
local terms energy: -35.277676
where:
bonds (distance) C4'-P energy: -7.994
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -7.044
flat angles P-C4'-P energy: -4.459
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -106.648159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.648159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.653379 (E_RNA)
where:
Base-Base interactions energy: -66.262
where: short stacking energy: -26.770
Base-Backbone interact. energy: -0.635
local terms energy: -39.755783
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -7.721
flat angles P-C4'-P energy: -6.574
tors. eta vs tors. theta energy: -8.773
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -100.511368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.511368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.574111 (E_RNA)
where:
Base-Base interactions energy: -68.218
where: short stacking energy: -29.672
Base-Backbone interact. energy: -0.280
local terms energy: -32.076642
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -6.001
flat angles C4'-P-C4' energy: -6.925
flat angles P-C4'-P energy: -4.392
tors. eta vs tors. theta energy: -7.215
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: 5, replica: 4
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -101.852109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.852109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.852109 (E_RNA)
where:
Base-Base interactions energy: -66.244
where: short stacking energy: -26.972
Base-Backbone interact. energy: -1.493
local terms energy: -34.115281
where:
bonds (distance) C4'-P energy: -6.557
bonds (distance) P-C4' energy: -7.544
flat angles C4'-P-C4' energy: -6.934
flat angles P-C4'-P energy: -5.260
tors. eta vs tors. theta energy: -7.820
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -99.245114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.245114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.245114 (E_RNA)
where:
Base-Base interactions energy: -62.061
where: short stacking energy: -29.001
Base-Backbone interact. energy: -0.922
local terms energy: -36.262614
where:
bonds (distance) C4'-P energy: -8.218
bonds (distance) P-C4' energy: -7.749
flat angles C4'-P-C4' energy: -8.239
flat angles P-C4'-P energy: -5.281
tors. eta vs tors. theta energy: -6.776
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -95.661745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.661745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.661745 (E_RNA)
where:
Base-Base interactions energy: -61.332
where: short stacking energy: -22.633
Base-Backbone interact. energy: -0.079
local terms energy: -34.251433
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -8.262
flat angles P-C4'-P energy: -4.649
tors. eta vs tors. theta energy: -6.598
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -95.606489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.671347 (E_RNA)
where:
Base-Base interactions energy: -59.306
where: short stacking energy: -20.423
Base-Backbone interact. energy: -1.877
local terms energy: -34.489239
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -7.370
flat angles P-C4'-P energy: -4.535
tors. eta vs tors. theta energy: -4.573
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: 9, replica: 1
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -85.040456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.333902 (E_RNA)
where:
Base-Base interactions energy: -55.045
where: short stacking energy: -18.932
Base-Backbone interact. energy: -0.102
local terms energy: -30.187161
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -4.392
flat angles P-C4'-P energy: -3.505
tors. eta vs tors. theta energy: -5.641
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: 10, replica: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -91.485799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.619976 (E_RNA)
where:
Base-Base interactions energy: -59.862
where: short stacking energy: -25.585
Base-Backbone interact. energy: -1.411
local terms energy: -30.346520
where:
bonds (distance) C4'-P energy: -3.994
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -7.778
flat angles P-C4'-P energy: -4.867
tors. eta vs tors. theta energy: -5.073
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: 1, replica: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -111.040182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.040182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.040182 (E_RNA)
where:
Base-Base interactions energy: -72.298
where: short stacking energy: -31.909
Base-Backbone interact. energy: -0.560
local terms energy: -38.182319
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -7.784
flat angles C4'-P-C4' energy: -6.713
flat angles P-C4'-P energy: -6.214
tors. eta vs tors. theta energy: -8.551
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -107.707753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.707753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.729547 (E_RNA)
where:
Base-Base interactions energy: -73.760
where: short stacking energy: -31.911
Base-Backbone interact. energy: -0.694
local terms energy: -33.276372
where:
bonds (distance) C4'-P energy: -6.893
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.874
flat angles P-C4'-P energy: -1.639
tors. eta vs tors. theta energy: -7.780
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -103.578386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.578386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.584488 (E_RNA)
where:
Base-Base interactions energy: -66.628
where: short stacking energy: -31.995
Base-Backbone interact. energy: -0.020
local terms energy: -36.936983
where:
bonds (distance) C4'-P energy: -8.644
bonds (distance) P-C4' energy: -7.408
flat angles C4'-P-C4' energy: -7.539
flat angles P-C4'-P energy: -5.903
tors. eta vs tors. theta energy: -7.444
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -103.958511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.958511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.958511 (E_RNA)
where:
Base-Base interactions energy: -68.009
where: short stacking energy: -27.533
Base-Backbone interact. energy: -0.363
local terms energy: -35.586834
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -7.575
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -4.159
tors. eta vs tors. theta energy: -7.358
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -99.471975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.471975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.570457 (E_RNA)
where:
Base-Base interactions energy: -64.999
where: short stacking energy: -22.202
Base-Backbone interact. energy: -0.280
local terms energy: -34.291531
where:
bonds (distance) C4'-P energy: -8.449
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -5.368
flat angles P-C4'-P energy: -4.877
tors. eta vs tors. theta energy: -6.274
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -99.259320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.290396 (E_RNA)
where:
Base-Base interactions energy: -65.184
where: short stacking energy: -23.685
Base-Backbone interact. energy: -1.411
local terms energy: -32.694584
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -9.571
flat angles C4'-P-C4' energy: -3.609
flat angles P-C4'-P energy: -5.004
tors. eta vs tors. theta energy: -6.719
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -100.006335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.029200 (E_RNA)
where:
Base-Base interactions energy: -67.488
where: short stacking energy: -29.182
Base-Backbone interact. energy: -0.069
local terms energy: -32.471779
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -8.323
flat angles P-C4'-P energy: -1.680
tors. eta vs tors. theta energy: -7.150
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -96.710208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.710208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.880788 (E_RNA)
where:
Base-Base interactions energy: -69.751
where: short stacking energy: -28.073
Base-Backbone interact. energy: -0.005
local terms energy: -27.124056
where:
bonds (distance) C4'-P energy: -5.873
bonds (distance) P-C4' energy: -5.803
flat angles C4'-P-C4' energy: -5.977
flat angles P-C4'-P energy: -3.626
tors. eta vs tors. theta energy: -5.845
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -88.190249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.190249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.213573 (E_RNA)
where:
Base-Base interactions energy: -57.725
where: short stacking energy: -19.114
Base-Backbone interact. energy: -0.536
local terms energy: -29.952302
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.833
flat angles C4'-P-C4' energy: -6.337
flat angles P-C4'-P energy: -2.513
tors. eta vs tors. theta energy: -3.712
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -89.017371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.017371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.355570 (E_RNA)
where:
Base-Base interactions energy: -59.783
where: short stacking energy: -23.941
Base-Backbone interact. energy: -0.021
local terms energy: -29.550970
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -7.055
flat angles C4'-P-C4' energy: -5.956
flat angles P-C4'-P energy: -2.095
tors. eta vs tors. theta energy: -7.089
Dist. restrs. and SS energy: 0.338 (S_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: 55
Temperature: 0.900000
Total energy: -108.506207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.506207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.506207 (E_RNA)
where:
Base-Base interactions energy: -73.547
where: short stacking energy: -32.531
Base-Backbone interact. energy: -0.467
local terms energy: -34.491939
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -7.980
flat angles P-C4'-P energy: -2.964
tors. eta vs tors. theta energy: -7.625
Dist. restrs. and SS energy: -0.000 (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: 55
Temperature: 0.950000
Total energy: -106.424978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.424978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.713635 (E_RNA)
where:
Base-Base interactions energy: -74.096
where: short stacking energy: -31.263
Base-Backbone interact. energy: -0.025
local terms energy: -32.592861
where:
bonds (distance) C4'-P energy: -7.684
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -5.615
flat angles P-C4'-P energy: -3.633
tors. eta vs tors. theta energy: -6.825
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -102.508820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.508820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.540113 (E_RNA)
where:
Base-Base interactions energy: -64.625
where: short stacking energy: -24.154
Base-Backbone interact. energy: -0.223
local terms energy: -37.691584
where:
bonds (distance) C4'-P energy: -8.184
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -7.851
flat angles P-C4'-P energy: -6.505
tors. eta vs tors. theta energy: -6.555
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: 55
Temperature: 1.050000
Total energy: -103.198333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.211805 (E_RNA)
where:
Base-Base interactions energy: -66.325
where: short stacking energy: -24.357
Base-Backbone interact. energy: -0.555
local terms energy: -36.331898
where:
bonds (distance) C4'-P energy: -6.769
bonds (distance) P-C4' energy: -8.091
flat angles C4'-P-C4' energy: -8.629
flat angles P-C4'-P energy: -6.665
tors. eta vs tors. theta energy: -6.179
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -99.898759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.898759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.956043 (E_RNA)
where:
Base-Base interactions energy: -68.872
where: short stacking energy: -25.313
Base-Backbone interact. energy: -0.333
local terms energy: -30.750962
where:
bonds (distance) C4'-P energy: -6.842
bonds (distance) P-C4' energy: -5.688
flat angles C4'-P-C4' energy: -6.168
flat angles P-C4'-P energy: -4.275
tors. eta vs tors. theta energy: -7.777
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: 6, replica: 8
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -101.608913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.608913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.728882 (E_RNA)
where:
Base-Base interactions energy: -66.730
where: short stacking energy: -24.804
Base-Backbone interact. energy: -0.566
local terms energy: -34.433214
where:
bonds (distance) C4'-P energy: -8.735
bonds (distance) P-C4' energy: -8.186
flat angles C4'-P-C4' energy: -7.392
flat angles P-C4'-P energy: -4.241
tors. eta vs tors. theta energy: -5.879
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -97.901861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.901861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.955262 (E_RNA)
where:
Base-Base interactions energy: -65.322
where: short stacking energy: -26.238
Base-Backbone interact. energy: -0.460
local terms energy: -32.173632
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -6.582
flat angles P-C4'-P energy: -4.608
tors. eta vs tors. theta energy: -6.960
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -98.536655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.536655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.551596 (E_RNA)
where:
Base-Base interactions energy: -63.592
where: short stacking energy: -27.950
Base-Backbone interact. energy: -0.006
local terms energy: -34.953469
where:
bonds (distance) C4'-P energy: -7.563
bonds (distance) P-C4' energy: -8.517
flat angles C4'-P-C4' energy: -6.363
flat angles P-C4'-P energy: -4.193
tors. eta vs tors. theta energy: -8.318
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -90.913641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.913641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.932658 (E_RNA)
where:
Base-Base interactions energy: -63.942
where: short stacking energy: -22.989
Base-Backbone interact. energy: -0.321
local terms energy: -26.670211
where:
bonds (distance) C4'-P energy: -5.597
bonds (distance) P-C4' energy: -4.434
flat angles C4'-P-C4' energy: -7.697
flat angles P-C4'-P energy: -3.215
tors. eta vs tors. theta energy: -5.727
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: 55
Temperature: 1.350000
Total energy: -94.928774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.928774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.970296 (E_RNA)
where:
Base-Base interactions energy: -62.512
where: short stacking energy: -24.843
Base-Backbone interact. energy: -0.423
local terms energy: -32.035099
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -6.618
flat angles C4'-P-C4' energy: -7.260
flat angles P-C4'-P energy: -4.907
tors. eta vs tors. theta energy: -5.989
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: 1, replica: 9
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -109.821631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.821631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.821631 (E_RNA)
where:
Base-Base interactions energy: -74.656
where: short stacking energy: -30.328
Base-Backbone interact. energy: -0.721
local terms energy: -34.444938
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -4.172
flat angles C4'-P-C4' energy: -9.610
flat angles P-C4'-P energy: -5.175
tors. eta vs tors. theta energy: -7.598
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -107.889312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.889312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.889312 (E_RNA)
where:
Base-Base interactions energy: -71.270
where: short stacking energy: -28.440
Base-Backbone interact. energy: 0.148
local terms energy: -36.766772
where:
bonds (distance) C4'-P energy: -7.121
bonds (distance) P-C4' energy: -8.422
flat angles C4'-P-C4' energy: -7.508
flat angles P-C4'-P energy: -6.540
tors. eta vs tors. theta energy: -7.176
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -105.733457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.733457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.734014 (E_RNA)
where:
Base-Base interactions energy: -72.753
where: short stacking energy: -27.614
Base-Backbone interact. energy: -0.015
local terms energy: -32.966020
where:
bonds (distance) C4'-P energy: -7.970
bonds (distance) P-C4' energy: -7.867
flat angles C4'-P-C4' energy: -5.886
flat angles P-C4'-P energy: -3.962
tors. eta vs tors. theta energy: -7.282
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: 56
Temperature: 1.050000
Total energy: -106.399011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.399011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.399011 (E_RNA)
where:
Base-Base interactions energy: -73.113
where: short stacking energy: -32.466
Base-Backbone interact. energy: -0.686
local terms energy: -32.599887
where:
bonds (distance) C4'-P energy: -5.729
bonds (distance) P-C4' energy: -7.115
flat angles C4'-P-C4' energy: -7.694
flat angles P-C4'-P energy: -4.179
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: 5, replica: 10
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -103.543683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.543683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.626802 (E_RNA)
where:
Base-Base interactions energy: -67.627
where: short stacking energy: -23.761
Base-Backbone interact. energy: -0.623
local terms energy: -35.376366
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.215
flat angles P-C4'-P energy: -2.670
tors. eta vs tors. theta energy: -7.659
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: 56
Temperature: 1.150000
Total energy: -101.786079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.786079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.786079 (E_RNA)
where:
Base-Base interactions energy: -66.449
where: short stacking energy: -27.100
Base-Backbone interact. energy: -0.555
local terms energy: -34.781666
where:
bonds (distance) C4'-P energy: -7.579
bonds (distance) P-C4' energy: -6.446
flat angles C4'-P-C4' energy: -6.868
flat angles P-C4'-P energy: -5.714
tors. eta vs tors. theta energy: -8.174
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -98.030588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.030588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.083838 (E_RNA)
where:
Base-Base interactions energy: -67.073
where: short stacking energy: -28.420
Base-Backbone interact. energy: -0.087
local terms energy: -30.923632
where:
bonds (distance) C4'-P energy: -4.379
bonds (distance) P-C4' energy: -5.414
flat angles C4'-P-C4' energy: -6.072
flat angles P-C4'-P energy: -6.576
tors. eta vs tors. theta energy: -8.483
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: 4
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -101.674373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.674373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.674373 (E_RNA)
where:
Base-Base interactions energy: -67.027
where: short stacking energy: -29.689
Base-Backbone interact. energy: -0.722
local terms energy: -33.925155
where:
bonds (distance) C4'-P energy: -7.382
bonds (distance) P-C4' energy: -6.829
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -5.394
tors. eta vs tors. theta energy: -6.390
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -90.920766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.920766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.946413 (E_RNA)
where:
Base-Base interactions energy: -57.816
where: short stacking energy: -19.278
Base-Backbone interact. energy: -0.015
local terms energy: -33.115276
where:
bonds (distance) C4'-P energy: -5.012
bonds (distance) P-C4' energy: -8.647
flat angles C4'-P-C4' energy: -8.277
flat angles P-C4'-P energy: -4.420
tors. eta vs tors. theta energy: -6.759
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -98.108646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.108646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.229946 (E_RNA)
where:
Base-Base interactions energy: -66.210
where: short stacking energy: -26.895
Base-Backbone interact. energy: -0.284
local terms energy: -31.736117
where:
bonds (distance) C4'-P energy: -7.634
bonds (distance) P-C4' energy: -9.116
flat angles C4'-P-C4' energy: -8.438
flat angles P-C4'-P energy: -0.812
tors. eta vs tors. theta energy: -5.736
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: 9
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -109.965829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.965829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.965829 (E_RNA)
where:
Base-Base interactions energy: -74.252
where: short stacking energy: -29.329
Base-Backbone interact. energy: -0.812
local terms energy: -34.901672
where:
bonds (distance) C4'-P energy: -6.938
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -5.028
flat angles P-C4'-P energy: -5.752
tors. eta vs tors. theta energy: -8.292
Dist. restrs. and SS energy: -0.000 (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: 57
Temperature: 0.950000
Total energy: -105.279946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.279946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.290866 (E_RNA)
where:
Base-Base interactions energy: -71.077
where: short stacking energy: -29.261
Base-Backbone interact. energy: -0.000
local terms energy: -34.213893
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -6.529
flat angles C4'-P-C4' energy: -8.314
flat angles P-C4'-P energy: -4.509
tors. eta vs tors. theta energy: -7.248
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: 7
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -99.549515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.549515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.685512 (E_RNA)
where:
Base-Base interactions energy: -66.144
where: short stacking energy: -29.947
Base-Backbone interact. energy: -1.251
local terms energy: -32.291256
where:
bonds (distance) C4'-P energy: -4.777
bonds (distance) P-C4' energy: -7.118
flat angles C4'-P-C4' energy: -7.394
flat angles P-C4'-P energy: -5.804
tors. eta vs tors. theta energy: -7.198
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -104.864792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.153937 (E_RNA)
where:
Base-Base interactions energy: -67.357
where: short stacking energy: -25.920
Base-Backbone interact. energy: -0.002
local terms energy: -37.795082
where:
bonds (distance) C4'-P energy: -6.113
bonds (distance) P-C4' energy: -7.491
flat angles C4'-P-C4' energy: -8.410
flat angles P-C4'-P energy: -6.898
tors. eta vs tors. theta energy: -8.883
Dist. restrs. and SS energy: 0.289 (S_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: 57
Temperature: 1.100000
Total energy: -100.434287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.434287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.443246 (E_RNA)
where:
Base-Base interactions energy: -64.800
where: short stacking energy: -23.775
Base-Backbone interact. energy: -0.411
local terms energy: -35.231788
where:
bonds (distance) C4'-P energy: -7.808
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.014
flat angles P-C4'-P energy: -4.690
tors. eta vs tors. theta energy: -8.626
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -96.359801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.359801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.364564 (E_RNA)
where:
Base-Base interactions energy: -64.821
where: short stacking energy: -27.250
Base-Backbone interact. energy: -0.003
local terms energy: -31.540207
where:
bonds (distance) C4'-P energy: -6.144
bonds (distance) P-C4' energy: -5.401
flat angles C4'-P-C4' energy: -8.576
flat angles P-C4'-P energy: -3.624
tors. eta vs tors. theta energy: -7.795
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: 8
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -91.807476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.807476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.825356 (E_RNA)
where:
Base-Base interactions energy: -66.172
where: short stacking energy: -25.913
Base-Backbone interact. energy: -0.086
local terms energy: -25.567315
where:
bonds (distance) C4'-P energy: -5.866
bonds (distance) P-C4' energy: -5.946
flat angles C4'-P-C4' energy: -4.047
flat angles P-C4'-P energy: -3.046
tors. eta vs tors. theta energy: -6.662
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -94.804215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.804215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.838930 (E_RNA)
where:
Base-Base interactions energy: -64.426
where: short stacking energy: -23.359
Base-Backbone interact. energy: -0.181
local terms energy: -30.231969
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -6.418
flat angles C4'-P-C4' energy: -6.479
flat angles P-C4'-P energy: -2.014
tors. eta vs tors. theta energy: -6.703
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -93.629811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.629811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.651896 (E_RNA)
where:
Base-Base interactions energy: -66.216
where: short stacking energy: -25.758
Base-Backbone interact. energy: -0.224
local terms energy: -27.212504
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -6.051
flat angles C4'-P-C4' energy: -7.025
flat angles P-C4'-P energy: -0.650
tors. eta vs tors. theta energy: -5.083
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: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -93.489643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.489643 (E_RNA)
where:
Base-Base interactions energy: -62.302
where: short stacking energy: -25.690
Base-Backbone interact. energy: -2.244
local terms energy: -28.944273
where:
bonds (distance) C4'-P energy: -5.668
bonds (distance) P-C4' energy: -8.858
flat angles C4'-P-C4' energy: -4.187
flat angles P-C4'-P energy: -2.975
tors. eta vs tors. theta energy: -7.255
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -109.146952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.146952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.209074 (E_RNA)
where:
Base-Base interactions energy: -71.820
where: short stacking energy: -30.066
Base-Backbone interact. energy: -0.031
local terms energy: -37.357848
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -8.189
flat angles C4'-P-C4' energy: -7.971
flat angles P-C4'-P energy: -3.100
tors. eta vs tors. theta energy: -9.863
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: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -108.196739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.206851 (E_RNA)
where:
Base-Base interactions energy: -71.620
where: short stacking energy: -28.993
Base-Backbone interact. energy: -0.976
local terms energy: -35.610656
where:
bonds (distance) C4'-P energy: -7.820
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -5.076
flat angles P-C4'-P energy: -5.577
tors. eta vs tors. theta energy: -8.930
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -101.546264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.546264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.546727 (E_RNA)
where:
Base-Base interactions energy: -64.795
where: short stacking energy: -28.719
Base-Backbone interact. energy: -0.001
local terms energy: -36.750794
where:
bonds (distance) C4'-P energy: -6.669
bonds (distance) P-C4' energy: -9.299
flat angles C4'-P-C4' energy: -5.258
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -9.473
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -102.743671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.743671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.755269 (E_RNA)
where:
Base-Base interactions energy: -67.816
where: short stacking energy: -26.433
Base-Backbone interact. energy: -1.233
local terms energy: -33.705691
where:
bonds (distance) C4'-P energy: -6.205
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.418
flat angles P-C4'-P energy: -4.795
tors. eta vs tors. theta energy: -7.629
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: 1
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -105.685358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.685358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.772518 (E_RNA)
where:
Base-Base interactions energy: -72.076
where: short stacking energy: -31.881
Base-Backbone interact. energy: -0.000
local terms energy: -33.696474
where:
bonds (distance) C4'-P energy: -6.537
bonds (distance) P-C4' energy: -7.245
flat angles C4'-P-C4' energy: -6.748
flat angles P-C4'-P energy: -5.165
tors. eta vs tors. theta energy: -8.002
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: 6, replica: 10
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -99.821522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.821522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.858227 (E_RNA)
where:
Base-Base interactions energy: -64.313
where: short stacking energy: -24.361
Base-Backbone interact. energy: -0.166
local terms energy: -35.379149
where:
bonds (distance) C4'-P energy: -6.396
bonds (distance) P-C4' energy: -7.234
flat angles C4'-P-C4' energy: -8.177
flat angles P-C4'-P energy: -4.041
tors. eta vs tors. theta energy: -9.531
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -97.097793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.097793 (E_RNA)
where:
Base-Base interactions energy: -60.743
where: short stacking energy: -28.121
Base-Backbone interact. energy: -0.545
local terms energy: -35.810157
where:
bonds (distance) C4'-P energy: -7.720
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -6.510
flat angles P-C4'-P energy: -7.177
tors. eta vs tors. theta energy: -7.500
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -97.567716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.567716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.647751 (E_RNA)
where:
Base-Base interactions energy: -67.022
where: short stacking energy: -30.277
Base-Backbone interact. energy: -1.488
local terms energy: -29.138587
where:
bonds (distance) C4'-P energy: -5.555
bonds (distance) P-C4' energy: -4.100
flat angles C4'-P-C4' energy: -5.793
flat angles P-C4'-P energy: -5.208
tors. eta vs tors. theta energy: -8.482
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: 5
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -91.742754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.742754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.132760 (E_RNA)
where:
Base-Base interactions energy: -63.199
where: short stacking energy: -25.861
Base-Backbone interact. energy: -0.239
local terms energy: -28.694740
where:
bonds (distance) C4'-P energy: -6.469
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -5.172
flat angles P-C4'-P energy: -3.857
tors. eta vs tors. theta energy: -4.913
Dist. restrs. and SS energy: 0.390 (S_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: -77.923435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.923435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -78.044158 (E_RNA)
where:
Base-Base interactions energy: -55.086
where: short stacking energy: -22.454
Base-Backbone interact. energy: -0.252
local terms energy: -22.706050
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -4.371
flat angles C4'-P-C4' energy: -4.781
flat angles P-C4'-P energy: -3.078
tors. eta vs tors. theta energy: -3.945
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: 9
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -109.672226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.707167 (E_RNA)
where:
Base-Base interactions energy: -71.134
where: short stacking energy: -28.277
Base-Backbone interact. energy: -1.782
local terms energy: -36.790870
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.363
flat angles P-C4'-P energy: -6.411
tors. eta vs tors. theta energy: -7.552
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: 6
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -105.446647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.446647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.650806 (E_RNA)
where:
Base-Base interactions energy: -69.988
where: short stacking energy: -29.005
Base-Backbone interact. energy: -0.208
local terms energy: -35.455606
where:
bonds (distance) C4'-P energy: -8.271
bonds (distance) P-C4' energy: -8.204
flat angles C4'-P-C4' energy: -5.790
flat angles P-C4'-P energy: -5.810
tors. eta vs tors. theta energy: -7.380
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: 3, replica: 7
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -104.202177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.202177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.307220 (E_RNA)
where:
Base-Base interactions energy: -68.513
where: short stacking energy: -29.276
Base-Backbone interact. energy: -0.755
local terms energy: -35.039135
where:
bonds (distance) C4'-P energy: -8.139
bonds (distance) P-C4' energy: -8.274
flat angles C4'-P-C4' energy: -7.574
flat angles P-C4'-P energy: -4.811
tors. eta vs tors. theta energy: -6.241
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: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -109.601904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.601904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.701621 (E_RNA)
where:
Base-Base interactions energy: -75.144
where: short stacking energy: -31.763
Base-Backbone interact. energy: -1.675
local terms energy: -32.882429
where:
bonds (distance) C4'-P energy: -6.922
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.541
flat angles P-C4'-P energy: -4.075
tors. eta vs tors. theta energy: -5.996
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: 5, replica: 2
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -99.953336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.953336 (E_RNA)
where:
Base-Base interactions energy: -65.846
where: short stacking energy: -27.191
Base-Backbone interact. energy: -0.001
local terms energy: -34.106478
where:
bonds (distance) C4'-P energy: -5.022
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -7.508
flat angles P-C4'-P energy: -4.688
tors. eta vs tors. theta energy: -8.259
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -101.030384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.030384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.069362 (E_RNA)
where:
Base-Base interactions energy: -63.824
where: short stacking energy: -24.275
Base-Backbone interact. energy: -0.001
local terms energy: -37.244358
where:
bonds (distance) C4'-P energy: -5.679
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.178
flat angles P-C4'-P energy: -6.305
tors. eta vs tors. theta energy: -7.501
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: 7, replica: 10
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -98.384755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.384755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.410625 (E_RNA)
where:
Base-Base interactions energy: -66.221
where: short stacking energy: -27.258
Base-Backbone interact. energy: -0.326
local terms energy: -31.862908
where:
bonds (distance) C4'-P energy: -7.870
bonds (distance) P-C4' energy: -7.517
flat angles C4'-P-C4' energy: -5.941
flat angles P-C4'-P energy: -3.056
tors. eta vs tors. theta energy: -7.478
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: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -93.518360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.518360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.518360 (E_RNA)
where:
Base-Base interactions energy: -66.192
where: short stacking energy: -23.175
Base-Backbone interact. energy: -0.011
local terms energy: -27.314823
where:
bonds (distance) C4'-P energy: -5.527
bonds (distance) P-C4' energy: -8.082
flat angles C4'-P-C4' energy: -4.887
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -4.156
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -93.655968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.655968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.755220 (E_RNA)
where:
Base-Base interactions energy: -62.120
where: short stacking energy: -25.163
Base-Backbone interact. energy: 0.137
local terms energy: -31.772169
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -5.362
flat angles P-C4'-P energy: -3.765
tors. eta vs tors. theta energy: -6.276
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -93.540484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.540484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.698907 (E_RNA)
where:
Base-Base interactions energy: -62.009
where: short stacking energy: -27.191
Base-Backbone interact. energy: -0.000
local terms energy: -31.689581
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -4.840
flat angles C4'-P-C4' energy: -6.966
flat angles P-C4'-P energy: -4.343
tors. eta vs tors. theta energy: -7.626
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: 6
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -107.130430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.130430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.140102 (E_RNA)
where:
Base-Base interactions energy: -70.064
where: short stacking energy: -29.237
Base-Backbone interact. energy: -0.078
local terms energy: -36.998732
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.250
flat angles P-C4'-P energy: -7.055
tors. eta vs tors. theta energy: -6.538
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -108.587360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.587360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.587360 (E_RNA)
where:
Base-Base interactions energy: -70.029
where: short stacking energy: -27.975
Base-Backbone interact. energy: -0.001
local terms energy: -38.557088
where:
bonds (distance) C4'-P energy: -8.706
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -8.244
flat angles P-C4'-P energy: -5.977
tors. eta vs tors. theta energy: -8.108
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -104.376795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.376795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.376795 (E_RNA)
where:
Base-Base interactions energy: -69.417
where: short stacking energy: -28.268
Base-Backbone interact. energy: -0.710
local terms energy: -34.249905
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -6.608
flat angles C4'-P-C4' energy: -5.785
flat angles P-C4'-P energy: -5.590
tors. eta vs tors. theta energy: -8.591
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -103.856736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.856736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.856736 (E_RNA)
where:
Base-Base interactions energy: -69.293
where: short stacking energy: -30.547
Base-Backbone interact. energy: -0.035
local terms energy: -34.528271
where:
bonds (distance) C4'-P energy: -6.284
bonds (distance) P-C4' energy: -8.020
flat angles C4'-P-C4' energy: -7.553
flat angles P-C4'-P energy: -4.593
tors. eta vs tors. theta energy: -8.078
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -102.310760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.310760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.351976 (E_RNA)
where:
Base-Base interactions energy: -69.464
where: short stacking energy: -27.224
Base-Backbone interact. energy: -0.443
local terms energy: -32.444823
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -8.594
flat angles C4'-P-C4' energy: -7.018
flat angles P-C4'-P energy: -4.344
tors. eta vs tors. theta energy: -4.422
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: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -100.890261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.890261 (E_RNA)
where:
Base-Base interactions energy: -63.295
where: short stacking energy: -21.774
Base-Backbone interact. energy: -0.014
local terms energy: -37.581135
where:
bonds (distance) C4'-P energy: -6.769
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -6.967
flat angles P-C4'-P energy: -7.657
tors. eta vs tors. theta energy: -8.021
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -97.600245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.600245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.628761 (E_RNA)
where:
Base-Base interactions energy: -62.458
where: short stacking energy: -28.196
Base-Backbone interact. energy: -0.017
local terms energy: -35.153764
where:
bonds (distance) C4'-P energy: -7.402
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -6.434
flat angles P-C4'-P energy: -6.145
tors. eta vs tors. theta energy: -6.111
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: 10
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -101.967176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.967176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.967176 (E_RNA)
where:
Base-Base interactions energy: -65.898
where: short stacking energy: -25.830
Base-Backbone interact. energy: 0.383
local terms energy: -36.452527
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -9.355
flat angles P-C4'-P energy: -5.867
tors. eta vs tors. theta energy: -4.592
Dist. restrs. and SS energy: 0.000 (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: -86.127394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.127394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.127394 (E_RNA)
where:
Base-Base interactions energy: -56.358
where: short stacking energy: -20.998
Base-Backbone interact. energy: -0.001
local terms energy: -29.768158
where:
bonds (distance) C4'-P energy: -7.523
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -4.066
flat angles P-C4'-P energy: -6.144
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: 10, replica: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -86.600374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.600374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.613290 (E_RNA)
where:
Base-Base interactions energy: -62.495
where: short stacking energy: -21.937
Base-Backbone interact. energy: 0.546
local terms energy: -24.663392
where:
bonds (distance) C4'-P energy: -7.376
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -0.371
flat angles P-C4'-P energy: -3.841
tors. eta vs tors. theta energy: -4.668
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: 6
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -110.033497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.033497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.057784 (E_RNA)
where:
Base-Base interactions energy: -71.408
where: short stacking energy: -30.056
Base-Backbone interact. energy: -1.316
local terms energy: -37.334094
where:
bonds (distance) C4'-P energy: -7.356
bonds (distance) P-C4' energy: -9.556
flat angles C4'-P-C4' energy: -6.183
flat angles P-C4'-P energy: -6.863
tors. eta vs tors. theta energy: -7.375
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: 61
Temperature: 0.950000
Total energy: -108.708978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.708978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.708978 (E_RNA)
where:
Base-Base interactions energy: -70.792
where: short stacking energy: -29.026
Base-Backbone interact. energy: -2.062
local terms energy: -35.854568
where:
bonds (distance) C4'-P energy: -7.530
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -5.992
flat angles P-C4'-P energy: -6.370
tors. eta vs tors. theta energy: -7.748
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: 3, replica: 9
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -105.433155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.433155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.433155 (E_RNA)
where:
Base-Base interactions energy: -68.000
where: short stacking energy: -26.506
Base-Backbone interact. energy: -0.009
local terms energy: -37.423338
where:
bonds (distance) C4'-P energy: -6.628
bonds (distance) P-C4' energy: -8.407
flat angles C4'-P-C4' energy: -8.478
flat angles P-C4'-P energy: -4.614
tors. eta vs tors. theta energy: -9.296
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: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -104.142381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.142381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.319871 (E_RNA)
where:
Base-Base interactions energy: -67.938
where: short stacking energy: -29.320
Base-Backbone interact. energy: -0.246
local terms energy: -36.135559
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -8.214
flat angles C4'-P-C4' energy: -8.018
flat angles P-C4'-P energy: -3.985
tors. eta vs tors. theta energy: -7.246
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -101.475839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.475839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.514492 (E_RNA)
where:
Base-Base interactions energy: -67.725
where: short stacking energy: -28.648
Base-Backbone interact. energy: -0.103
local terms energy: -33.687318
where:
bonds (distance) C4'-P energy: -5.964
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -8.253
flat angles P-C4'-P energy: -3.678
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -106.725769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.725769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.936589 (E_RNA)
where:
Base-Base interactions energy: -67.646
where: short stacking energy: -29.965
Base-Backbone interact. energy: -1.489
local terms energy: -37.800744
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -7.523
flat angles C4'-P-C4' energy: -6.300
flat angles P-C4'-P energy: -7.224
tors. eta vs tors. theta energy: -8.962
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: 7, replica: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -95.205192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.205192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.552016 (E_RNA)
where:
Base-Base interactions energy: -68.289
where: short stacking energy: -26.272
Base-Backbone interact. energy: -0.049
local terms energy: -27.213726
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -7.503
flat angles C4'-P-C4' energy: -6.552
flat angles P-C4'-P energy: -0.216
tors. eta vs tors. theta energy: -5.868
Dist. restrs. and SS energy: 0.347 (S_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: -92.586664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.586664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.773255 (E_RNA)
where:
Base-Base interactions energy: -66.102
where: short stacking energy: -26.966
Base-Backbone interact. energy: -0.001
local terms energy: -26.669639
where:
bonds (distance) C4'-P energy: 0.473
bonds (distance) P-C4' energy: -6.184
flat angles C4'-P-C4' energy: -7.764
flat angles P-C4'-P energy: -6.491
tors. eta vs tors. theta energy: -6.704
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: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -91.069949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.069949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.163204 (E_RNA)
where:
Base-Base interactions energy: -60.184
where: short stacking energy: -25.354
Base-Backbone interact. energy: -0.542
local terms energy: -30.437324
where:
bonds (distance) C4'-P energy: -5.423
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -6.651
flat angles P-C4'-P energy: -4.225
tors. eta vs tors. theta energy: -5.336
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -95.742873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.772297 (E_RNA)
where:
Base-Base interactions energy: -62.058
where: short stacking energy: -26.569
Base-Backbone interact. energy: -0.077
local terms energy: -33.636953
where:
bonds (distance) C4'-P energy: -6.007
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -7.915
flat angles P-C4'-P energy: -5.626
tors. eta vs tors. theta energy: -5.220
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: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -110.173311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.173311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.173311 (E_RNA)
where:
Base-Base interactions energy: -70.338
where: short stacking energy: -26.541
Base-Backbone interact. energy: -0.724
local terms energy: -39.111854
where:
bonds (distance) C4'-P energy: -7.428
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -8.077
flat angles P-C4'-P energy: -5.506
tors. eta vs tors. theta energy: -9.271
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -109.427926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.427926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.433087 (E_RNA)
where:
Base-Base interactions energy: -73.570
where: short stacking energy: -30.134
Base-Backbone interact. energy: -1.002
local terms energy: -34.860501
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -5.380
flat angles C4'-P-C4' energy: -7.598
flat angles P-C4'-P energy: -5.926
tors. eta vs tors. theta energy: -8.385
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -106.919975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.919975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.919975 (E_RNA)
where:
Base-Base interactions energy: -70.175
where: short stacking energy: -30.091
Base-Backbone interact. energy: -0.455
local terms energy: -36.289597
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.910
flat angles C4'-P-C4' energy: -6.736
flat angles P-C4'-P energy: -4.809
tors. eta vs tors. theta energy: -8.153
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: 4, replica: 9
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -102.327627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.327627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.327627 (E_RNA)
where:
Base-Base interactions energy: -65.958
where: short stacking energy: -28.489
Base-Backbone interact. energy: -1.255
local terms energy: -35.115197
where:
bonds (distance) C4'-P energy: -8.201
bonds (distance) P-C4' energy: -5.975
flat angles C4'-P-C4' energy: -7.917
flat angles P-C4'-P energy: -5.356
tors. eta vs tors. theta energy: -7.666
Dist. restrs. and SS energy: -0.000 (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: 62
Temperature: 1.100000
Total energy: -103.128013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.128013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.128013 (E_RNA)
where:
Base-Base interactions energy: -66.902
where: short stacking energy: -27.161
Base-Backbone interact. energy: -0.233
local terms energy: -35.992901
where:
bonds (distance) C4'-P energy: -7.066
bonds (distance) P-C4' energy: -9.137
flat angles C4'-P-C4' energy: -8.656
flat angles P-C4'-P energy: -5.406
tors. eta vs tors. theta energy: -5.728
Dist. restrs. and SS energy: 0.000 (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: 62
Temperature: 1.150000
Total energy: -101.043006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.043006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.084717 (E_RNA)
where:
Base-Base interactions energy: -66.183
where: short stacking energy: -28.210
Base-Backbone interact. energy: -1.047
local terms energy: -33.854736
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.655
flat angles C4'-P-C4' energy: -6.445
flat angles P-C4'-P energy: -5.456
tors. eta vs tors. theta energy: -4.788
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: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -104.908906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.908906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.908906 (E_RNA)
where:
Base-Base interactions energy: -69.566
where: short stacking energy: -29.160
Base-Backbone interact. energy: -0.673
local terms energy: -34.670321
where:
bonds (distance) C4'-P energy: -7.410
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -7.765
flat angles P-C4'-P energy: -4.366
tors. eta vs tors. theta energy: -5.547
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -104.544016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.544016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.683837 (E_RNA)
where:
Base-Base interactions energy: -69.249
where: short stacking energy: -29.347
Base-Backbone interact. energy: -1.537
local terms energy: -33.897771
where:
bonds (distance) C4'-P energy: -7.452
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -4.522
flat angles P-C4'-P energy: -4.582
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -89.321795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.321795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.406865 (E_RNA)
where:
Base-Base interactions energy: -58.229
where: short stacking energy: -20.111
Base-Backbone interact. energy: -0.037
local terms energy: -31.141488
where:
bonds (distance) C4'-P energy: -5.970
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -6.334
flat angles P-C4'-P energy: -3.584
tors. eta vs tors. theta energy: -7.536
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: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -95.630307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.630307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.646466 (E_RNA)
where:
Base-Base interactions energy: -61.977
where: short stacking energy: -22.784
Base-Backbone interact. energy: -0.239
local terms energy: -33.430495
where:
bonds (distance) C4'-P energy: -6.813
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.118
flat angles P-C4'-P energy: -3.963
tors. eta vs tors. theta energy: -5.445
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: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -107.723489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.723489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.764950 (E_RNA)
where:
Base-Base interactions energy: -72.472
where: short stacking energy: -29.351
Base-Backbone interact. energy: -0.403
local terms energy: -34.889913
where:
bonds (distance) C4'-P energy: -6.379
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -5.604
flat angles P-C4'-P energy: -4.990
tors. eta vs tors. theta energy: -9.025
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -109.090844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.090844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.118551 (E_RNA)
where:
Base-Base interactions energy: -70.171
where: short stacking energy: -28.315
Base-Backbone interact. energy: -0.000
local terms energy: -38.947077
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.156
flat angles P-C4'-P energy: -4.872
tors. eta vs tors. theta energy: -10.071
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -104.797187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.797187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.830023 (E_RNA)
where:
Base-Base interactions energy: -72.414
where: short stacking energy: -27.005
Base-Backbone interact. energy: -0.038
local terms energy: -32.377619
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -5.796
flat angles C4'-P-C4' energy: -5.958
flat angles P-C4'-P energy: -3.761
tors. eta vs tors. theta energy: -8.315
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -106.126726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.126726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.165401 (E_RNA)
where:
Base-Base interactions energy: -70.070
where: short stacking energy: -28.489
Base-Backbone interact. energy: -0.000
local terms energy: -36.095158
where:
bonds (distance) C4'-P energy: -5.580
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -8.567
flat angles P-C4'-P energy: -6.929
tors. eta vs tors. theta energy: -6.808
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: 9
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -95.868982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.868982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.330819 (E_RNA)
where:
Base-Base interactions energy: -60.046
where: short stacking energy: -25.774
Base-Backbone interact. energy: -1.856
local terms energy: -34.428245
where:
bonds (distance) C4'-P energy: -7.314
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -7.498
flat angles P-C4'-P energy: -4.288
tors. eta vs tors. theta energy: -7.079
Dist. restrs. and SS energy: 0.462 (S_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: 63
Temperature: 1.150000
Total energy: -101.205763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.205763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.205763 (E_RNA)
where:
Base-Base interactions energy: -65.095
where: short stacking energy: -25.263
Base-Backbone interact. energy: -0.853
local terms energy: -35.258266
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -7.506
flat angles P-C4'-P energy: -6.383
tors. eta vs tors. theta energy: -7.415
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -99.935758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.935758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.043616 (E_RNA)
where:
Base-Base interactions energy: -65.343
where: short stacking energy: -26.943
Base-Backbone interact. energy: -2.046
local terms energy: -32.653708
where:
bonds (distance) C4'-P energy: -5.059
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -5.259
flat angles P-C4'-P energy: -5.328
tors. eta vs tors. theta energy: -7.688
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: 8, replica: 5
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -99.367499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.367499 (E_RNA)
where:
Base-Base interactions energy: -66.973
where: short stacking energy: -28.912
Base-Backbone interact. energy: -0.072
local terms energy: -32.322234
where:
bonds (distance) C4'-P energy: -6.010
bonds (distance) P-C4' energy: -5.926
flat angles C4'-P-C4' energy: -8.877
flat angles P-C4'-P energy: -4.331
tors. eta vs tors. theta energy: -7.178
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: 9, replica: 10
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -95.398203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.398203 (E_RNA)
where:
Base-Base interactions energy: -66.737
where: short stacking energy: -25.254
Base-Backbone interact. energy: -0.001
local terms energy: -28.660491
where:
bonds (distance) C4'-P energy: -6.106
bonds (distance) P-C4' energy: -7.978
flat angles C4'-P-C4' energy: -4.782
flat angles P-C4'-P energy: -4.119
tors. eta vs tors. theta energy: -5.676
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: 10, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -83.416157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.416157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.629812 (E_RNA)
where:
Base-Base interactions energy: -54.329
where: short stacking energy: -21.725
Base-Backbone interact. energy: -0.442
local terms energy: -28.858560
where:
bonds (distance) C4'-P energy: -4.607
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -8.282
flat angles P-C4'-P energy: -0.891
tors. eta vs tors. theta energy: -6.871
Dist. restrs. and SS energy: 0.214 (S_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: 64
Temperature: 0.900000
Total energy: -107.224425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.224425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.224425 (E_RNA)
where:
Base-Base interactions energy: -73.174
where: short stacking energy: -32.707
Base-Backbone interact. energy: -0.490
local terms energy: -33.560676
where:
bonds (distance) C4'-P energy: -5.386
bonds (distance) P-C4' energy: -7.569
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -3.928
tors. eta vs tors. theta energy: -8.366
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -104.516489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.516489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.523095 (E_RNA)
where:
Base-Base interactions energy: -68.263
where: short stacking energy: -27.959
Base-Backbone interact. energy: -0.630
local terms energy: -35.629923
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.174
flat angles C4'-P-C4' energy: -7.298
flat angles P-C4'-P energy: -5.994
tors. eta vs tors. theta energy: -7.398
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -104.215664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.215664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.286534 (E_RNA)
where:
Base-Base interactions energy: -67.552
where: short stacking energy: -30.673
Base-Backbone interact. energy: -1.432
local terms energy: -35.302552
where:
bonds (distance) C4'-P energy: -7.795
bonds (distance) P-C4' energy: -9.342
flat angles C4'-P-C4' energy: -6.550
flat angles P-C4'-P energy: -3.756
tors. eta vs tors. theta energy: -7.859
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: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -107.528784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.528784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.543318 (E_RNA)
where:
Base-Base interactions energy: -69.384
where: short stacking energy: -29.813
Base-Backbone interact. energy: -0.123
local terms energy: -38.036995
where:
bonds (distance) C4'-P energy: -6.395
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -5.313
tors. eta vs tors. theta energy: -9.536
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -99.798147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.798147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.850764 (E_RNA)
where:
Base-Base interactions energy: -63.905
where: short stacking energy: -23.657
Base-Backbone interact. energy: -0.041
local terms energy: -35.904332
where:
bonds (distance) C4'-P energy: -6.528
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -5.706
tors. eta vs tors. theta energy: -6.209
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: 9
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -96.503735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.503735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.534976 (E_RNA)
where:
Base-Base interactions energy: -60.953
where: short stacking energy: -20.496
Base-Backbone interact. energy: 0.159
local terms energy: -35.740875
where:
bonds (distance) C4'-P energy: -8.059
bonds (distance) P-C4' energy: -7.886
flat angles C4'-P-C4' energy: -8.061
flat angles P-C4'-P energy: -5.892
tors. eta vs tors. theta energy: -5.842
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -99.676484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.676484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.698772 (E_RNA)
where:
Base-Base interactions energy: -61.774
where: short stacking energy: -24.530
Base-Backbone interact. energy: -1.438
local terms energy: -36.486922
where:
bonds (distance) C4'-P energy: -7.000
bonds (distance) P-C4' energy: -6.808
flat angles C4'-P-C4' energy: -9.064
flat angles P-C4'-P energy: -5.407
tors. eta vs tors. theta energy: -8.208
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: 8, replica: 4
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -97.097845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.097845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.097845 (E_RNA)
where:
Base-Base interactions energy: -61.324
where: short stacking energy: -29.053
Base-Backbone interact. energy: -0.512
local terms energy: -35.261965
where:
bonds (distance) C4'-P energy: -6.221
bonds (distance) P-C4' energy: -8.284
flat angles C4'-P-C4' energy: -6.857
flat angles P-C4'-P energy: -5.286
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: 9, replica: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -92.181228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.181228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.187895 (E_RNA)
where:
Base-Base interactions energy: -57.894
where: short stacking energy: -23.827
Base-Backbone interact. energy: -2.070
local terms energy: -32.224561
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -5.410
flat angles C4'-P-C4' energy: -6.178
flat angles P-C4'-P energy: -6.380
tors. eta vs tors. theta energy: -6.101
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -82.694188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.694188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.694188 (E_RNA)
where:
Base-Base interactions energy: -50.470
where: short stacking energy: -21.886
Base-Backbone interact. energy: -0.000
local terms energy: -32.224472
where:
bonds (distance) C4'-P energy: -2.901
bonds (distance) P-C4' energy: -6.693
flat angles C4'-P-C4' energy: -7.671
flat angles P-C4'-P energy: -6.603
tors. eta vs tors. theta energy: -8.356
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -108.847774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.847774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.899210 (E_RNA)
where:
Base-Base interactions energy: -72.884
where: short stacking energy: -29.693
Base-Backbone interact. energy: -0.635
local terms energy: -35.380961
where:
bonds (distance) C4'-P energy: -7.948
bonds (distance) P-C4' energy: -7.886
flat angles C4'-P-C4' energy: -7.793
flat angles P-C4'-P energy: -2.669
tors. eta vs tors. theta energy: -9.085
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: 3
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -110.010617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.010617 (E_RNA)
where:
Base-Base interactions energy: -69.648
where: short stacking energy: -31.041
Base-Backbone interact. energy: -1.443
local terms energy: -38.919468
where:
bonds (distance) C4'-P energy: -7.315
bonds (distance) P-C4' energy: -7.981
flat angles C4'-P-C4' energy: -7.746
flat angles P-C4'-P energy: -6.708
tors. eta vs tors. theta energy: -9.169
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -101.381516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.381516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.403649 (E_RNA)
where:
Base-Base interactions energy: -66.368
where: short stacking energy: -26.721
Base-Backbone interact. energy: -0.918
local terms energy: -34.118348
where:
bonds (distance) C4'-P energy: -7.736
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -5.748
flat angles P-C4'-P energy: -5.593
tors. eta vs tors. theta energy: -5.917
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -101.081197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.081197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.091932 (E_RNA)
where:
Base-Base interactions energy: -64.900
where: short stacking energy: -25.571
Base-Backbone interact. energy: -1.130
local terms energy: -35.061886
where:
bonds (distance) C4'-P energy: -6.226
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -7.191
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -6.603
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: 7
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -100.667840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.840484 (E_RNA)
where:
Base-Base interactions energy: -65.962
where: short stacking energy: -28.510
Base-Backbone interact. energy: -0.923
local terms energy: -33.955528
where:
bonds (distance) C4'-P energy: -7.712
bonds (distance) P-C4' energy: -6.904
flat angles C4'-P-C4' energy: -8.691
flat angles P-C4'-P energy: -4.458
tors. eta vs tors. theta energy: -6.190
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: 6, replica: 5
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -98.339306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.352024 (E_RNA)
where:
Base-Base interactions energy: -65.494
where: short stacking energy: -24.568
Base-Backbone interact. energy: -1.771
local terms energy: -31.086628
where:
bonds (distance) C4'-P energy: -5.249
bonds (distance) P-C4' energy: -7.526
flat angles C4'-P-C4' energy: -7.718
flat angles P-C4'-P energy: -4.874
tors. eta vs tors. theta energy: -5.719
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: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -98.956988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.956988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.956988 (E_RNA)
where:
Base-Base interactions energy: -67.836
where: short stacking energy: -27.897
Base-Backbone interact. energy: -0.055
local terms energy: -31.066347
where:
bonds (distance) C4'-P energy: -6.823
bonds (distance) P-C4' energy: -8.171
flat angles C4'-P-C4' energy: -7.767
flat angles P-C4'-P energy: 0.026
tors. eta vs tors. theta energy: -8.331
Dist. restrs. and SS energy: -0.000 (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: 65
Temperature: 1.250000
Total energy: -91.899161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.899161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.056990 (E_RNA)
where:
Base-Base interactions energy: -60.073
where: short stacking energy: -24.909
Base-Backbone interact. energy: -0.844
local terms energy: -31.139830
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.754
flat angles P-C4'-P energy: -3.211
tors. eta vs tors. theta energy: -5.430
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: 9, replica: 4
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -93.685064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.685064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.780002 (E_RNA)
where:
Base-Base interactions energy: -62.217
where: short stacking energy: -22.256
Base-Backbone interact. energy: -0.199
local terms energy: -31.363820
where:
bonds (distance) C4'-P energy: -6.999
bonds (distance) P-C4' energy: -7.476
flat angles C4'-P-C4' energy: -6.423
flat angles P-C4'-P energy: -4.904
tors. eta vs tors. theta energy: -5.561
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: 10, replica: 10
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -98.596608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.596608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.596608 (E_RNA)
where:
Base-Base interactions energy: -62.772
where: short stacking energy: -23.927
Base-Backbone interact. energy: -0.658
local terms energy: -35.166664
where:
bonds (distance) C4'-P energy: -6.292
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -6.945
flat angles P-C4'-P energy: -6.147
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: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -106.368092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.368092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.368092 (E_RNA)
where:
Base-Base interactions energy: -73.071
where: short stacking energy: -28.081
Base-Backbone interact. energy: -0.000
local terms energy: -33.297125
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -6.682
flat angles P-C4'-P energy: -4.811
tors. eta vs tors. theta energy: -5.040
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -109.714978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.714978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.031664 (E_RNA)
where:
Base-Base interactions energy: -71.720
where: short stacking energy: -28.632
Base-Backbone interact. energy: -0.023
local terms energy: -38.288806
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -8.909
flat angles P-C4'-P energy: -3.925
tors. eta vs tors. theta energy: -8.025
Dist. restrs. and SS energy: 0.317 (S_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: 66
Temperature: 1.000000
Total energy: -104.167960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.167960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.313682 (E_RNA)
where:
Base-Base interactions energy: -69.777
where: short stacking energy: -28.999
Base-Backbone interact. energy: -0.035
local terms energy: -34.501531
where:
bonds (distance) C4'-P energy: -7.436
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -7.285
flat angles P-C4'-P energy: -4.756
tors. eta vs tors. theta energy: -7.266
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -100.074065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.266762 (E_RNA)
where:
Base-Base interactions energy: -66.145
where: short stacking energy: -27.927
Base-Backbone interact. energy: -0.000
local terms energy: -34.121560
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -6.509
flat angles P-C4'-P energy: -5.757
tors. eta vs tors. theta energy: -6.246
Dist. restrs. and SS energy: 0.193 (S_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: 66
Temperature: 1.100000
Total energy: -102.354839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.354839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.456728 (E_RNA)
where:
Base-Base interactions energy: -63.801
where: short stacking energy: -24.500
Base-Backbone interact. energy: -1.448
local terms energy: -37.207489
where:
bonds (distance) C4'-P energy: -7.364
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -7.150
flat angles P-C4'-P energy: -6.847
tors. eta vs tors. theta energy: -7.470
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: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -99.275218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.275218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.275218 (E_RNA)
where:
Base-Base interactions energy: -67.112
where: short stacking energy: -30.234
Base-Backbone interact. energy: -0.001
local terms energy: -32.162777
where:
bonds (distance) C4'-P energy: -5.912
bonds (distance) P-C4' energy: -8.218
flat angles C4'-P-C4' energy: -5.206
flat angles P-C4'-P energy: -4.059
tors. eta vs tors. theta energy: -8.768
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -98.007130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.007130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.196491 (E_RNA)
where:
Base-Base interactions energy: -64.766
where: short stacking energy: -26.675
Base-Backbone interact. energy: -0.773
local terms energy: -32.657892
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -4.200
flat angles C4'-P-C4' energy: -7.345
flat angles P-C4'-P energy: -5.927
tors. eta vs tors. theta energy: -7.163
Dist. restrs. and SS energy: 0.189 (S_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: 66
Temperature: 1.250000
Total energy: -96.288717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.288717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.302672 (E_RNA)
where:
Base-Base interactions energy: -62.278
where: short stacking energy: -25.519
Base-Backbone interact. energy: -0.375
local terms energy: -33.649905
where:
bonds (distance) C4'-P energy: -7.497
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.555
flat angles P-C4'-P energy: -3.378
tors. eta vs tors. theta energy: -6.330
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -96.351976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.351976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.351976 (E_RNA)
where:
Base-Base interactions energy: -63.630
where: short stacking energy: -26.959
Base-Backbone interact. energy: -0.171
local terms energy: -32.551290
where:
bonds (distance) C4'-P energy: -5.506
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.808
flat angles P-C4'-P energy: -4.002
tors. eta vs tors. theta energy: -6.381
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -88.625440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.625440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.699212 (E_RNA)
where:
Base-Base interactions energy: -60.267
where: short stacking energy: -25.226
Base-Backbone interact. energy: -0.265
local terms energy: -28.168031
where:
bonds (distance) C4'-P energy: -6.842
bonds (distance) P-C4' energy: -5.604
flat angles C4'-P-C4' energy: -6.467
flat angles P-C4'-P energy: -4.158
tors. eta vs tors. theta energy: -5.097
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: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -110.262481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.262481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.504049 (E_RNA)
where:
Base-Base interactions energy: -74.920
where: short stacking energy: -32.130
Base-Backbone interact. energy: -0.767
local terms energy: -34.817429
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -6.784
flat angles C4'-P-C4' energy: -6.275
flat angles P-C4'-P energy: -5.565
tors. eta vs tors. theta energy: -8.296
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -102.790693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.833263 (E_RNA)
where:
Base-Base interactions energy: -68.335
where: short stacking energy: -27.373
Base-Backbone interact. energy: -1.297
local terms energy: -33.201728
where:
bonds (distance) C4'-P energy: -6.304
bonds (distance) P-C4' energy: -5.970
flat angles C4'-P-C4' energy: -7.066
flat angles P-C4'-P energy: -6.805
tors. eta vs tors. theta energy: -7.056
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: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -104.649618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.649618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.743204 (E_RNA)
where:
Base-Base interactions energy: -68.710
where: short stacking energy: -30.016
Base-Backbone interact. energy: -0.752
local terms energy: -35.280638
where:
bonds (distance) C4'-P energy: -7.423
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -6.489
flat angles P-C4'-P energy: -5.497
tors. eta vs tors. theta energy: -6.974
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: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -99.556410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.556410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.603908 (E_RNA)
where:
Base-Base interactions energy: -66.193
where: short stacking energy: -25.325
Base-Backbone interact. energy: -0.158
local terms energy: -33.253361
where:
bonds (distance) C4'-P energy: -7.998
bonds (distance) P-C4' energy: -7.140
flat angles C4'-P-C4' energy: -6.800
flat angles P-C4'-P energy: -4.724
tors. eta vs tors. theta energy: -6.592
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: 5, replica: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -107.029290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.029290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.081144 (E_RNA)
where:
Base-Base interactions energy: -68.393
where: short stacking energy: -26.564
Base-Backbone interact. energy: -0.955
local terms energy: -37.732870
where:
bonds (distance) C4'-P energy: -6.780
bonds (distance) P-C4' energy: -9.063
flat angles C4'-P-C4' energy: -8.507
flat angles P-C4'-P energy: -7.272
tors. eta vs tors. theta energy: -6.111
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: 6, replica: 9
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -101.156822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.189563 (E_RNA)
where:
Base-Base interactions energy: -66.636
where: short stacking energy: -25.052
Base-Backbone interact. energy: -0.389
local terms energy: -34.164655
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.278
flat angles C4'-P-C4' energy: -7.545
flat angles P-C4'-P energy: -2.923
tors. eta vs tors. theta energy: -7.761
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -97.631311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.631311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.665916 (E_RNA)
where:
Base-Base interactions energy: -60.422
where: short stacking energy: -26.085
Base-Backbone interact. energy: -1.893
local terms energy: -35.351261
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -6.646
flat angles C4'-P-C4' energy: -7.689
flat angles P-C4'-P energy: -6.079
tors. eta vs tors. theta energy: -7.884
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: 10
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -94.640531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.640531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.705357 (E_RNA)
where:
Base-Base interactions energy: -66.322
where: short stacking energy: -28.574
Base-Backbone interact. energy: -0.171
local terms energy: -28.213164
where:
bonds (distance) C4'-P energy: -3.688
bonds (distance) P-C4' energy: -5.118
flat angles C4'-P-C4' energy: -8.548
flat angles P-C4'-P energy: -4.430
tors. eta vs tors. theta energy: -6.430
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: 9, replica: 8
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -92.181606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.181606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.202002 (E_RNA)
where:
Base-Base interactions energy: -60.723
where: short stacking energy: -20.595
Base-Backbone interact. energy: -0.016
local terms energy: -31.462935
where:
bonds (distance) C4'-P energy: -5.120
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -5.565
flat angles P-C4'-P energy: -5.479
tors. eta vs tors. theta energy: -6.408
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: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -85.466730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.550594 (E_RNA)
where:
Base-Base interactions energy: -53.489
where: short stacking energy: -20.794
Base-Backbone interact. energy: -0.000
local terms energy: -32.060895
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -7.553
flat angles C4'-P-C4' energy: -6.264
flat angles P-C4'-P energy: -4.574
tors. eta vs tors. theta energy: -7.138
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -109.461088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.461088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.494559 (E_RNA)
where:
Base-Base interactions energy: -71.280
where: short stacking energy: -28.784
Base-Backbone interact. energy: -1.168
local terms energy: -37.046984
where:
bonds (distance) C4'-P energy: -7.550
bonds (distance) P-C4' energy: -8.150
flat angles C4'-P-C4' energy: -7.732
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -9.185
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: 3
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -105.764910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.764910 (E_RNA)
where:
Base-Base interactions energy: -68.029
where: short stacking energy: -29.387
Base-Backbone interact. energy: -1.150
local terms energy: -36.586163
where:
bonds (distance) C4'-P energy: -8.110
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.613
flat angles P-C4'-P energy: -5.683
tors. eta vs tors. theta energy: -6.540
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -106.131137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.131137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.159100 (E_RNA)
where:
Base-Base interactions energy: -67.400
where: short stacking energy: -30.322
Base-Backbone interact. energy: -1.460
local terms energy: -37.299342
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -6.942
flat angles P-C4'-P energy: -5.346
tors. eta vs tors. theta energy: -8.313
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: 2
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -103.584001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.584001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.601974 (E_RNA)
where:
Base-Base interactions energy: -66.482
where: short stacking energy: -23.398
Base-Backbone interact. energy: -1.852
local terms energy: -35.268378
where:
bonds (distance) C4'-P energy: -6.139
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.587
flat angles P-C4'-P energy: -6.290
tors. eta vs tors. theta energy: -6.125
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -103.353155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.353155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.353155 (E_RNA)
where:
Base-Base interactions energy: -68.580
where: short stacking energy: -32.922
Base-Backbone interact. energy: -0.811
local terms energy: -33.962449
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -5.914
flat angles C4'-P-C4' energy: -5.987
flat angles P-C4'-P energy: -5.600
tors. eta vs tors. theta energy: -8.687
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -100.490530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.490530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.490530 (E_RNA)
where:
Base-Base interactions energy: -67.659
where: short stacking energy: -23.269
Base-Backbone interact. energy: 0.460
local terms energy: -33.291796
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -6.516
flat angles C4'-P-C4' energy: -6.303
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: -7.033
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -95.673242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.673242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.815232 (E_RNA)
where:
Base-Base interactions energy: -62.534
where: short stacking energy: -21.511
Base-Backbone interact. energy: -0.392
local terms energy: -32.889093
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.591
flat angles P-C4'-P energy: -3.315
tors. eta vs tors. theta energy: -6.543
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -96.045765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.045765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.177486 (E_RNA)
where:
Base-Base interactions energy: -65.600
where: short stacking energy: -26.530
Base-Backbone interact. energy: -1.521
local terms energy: -29.057121
where:
bonds (distance) C4'-P energy: -5.659
bonds (distance) P-C4' energy: -4.579
flat angles C4'-P-C4' energy: -7.735
flat angles P-C4'-P energy: -5.843
tors. eta vs tors. theta energy: -5.241
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -90.953033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.953033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.953033 (E_RNA)
where:
Base-Base interactions energy: -58.182
where: short stacking energy: -26.132
Base-Backbone interact. energy: -0.020
local terms energy: -32.751194
where:
bonds (distance) C4'-P energy: -6.297
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -7.565
flat angles P-C4'-P energy: -2.766
tors. eta vs tors. theta energy: -6.570
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -96.683505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.721368 (E_RNA)
where:
Base-Base interactions energy: -63.632
where: short stacking energy: -26.458
Base-Backbone interact. energy: -0.891
local terms energy: -32.197717
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -7.041
flat angles C4'-P-C4' energy: -6.502
flat angles P-C4'-P energy: -4.526
tors. eta vs tors. theta energy: -5.973
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: 6
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -105.771195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.771195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.771195 (E_RNA)
where:
Base-Base interactions energy: -71.394
where: short stacking energy: -29.554
Base-Backbone interact. energy: 0.504
local terms energy: -34.881041
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.609
flat angles P-C4'-P energy: -3.044
tors. eta vs tors. theta energy: -7.492
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -107.253109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.253109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.253109 (E_RNA)
where:
Base-Base interactions energy: -68.440
where: short stacking energy: -28.260
Base-Backbone interact. energy: -0.645
local terms energy: -38.168032
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -6.954
flat angles P-C4'-P energy: -4.913
tors. eta vs tors. theta energy: -9.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -104.916515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.916515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.926829 (E_RNA)
where:
Base-Base interactions energy: -68.943
where: short stacking energy: -27.344
Base-Backbone interact. energy: -0.635
local terms energy: -35.348294
where:
bonds (distance) C4'-P energy: -7.819
bonds (distance) P-C4' energy: -8.658
flat angles C4'-P-C4' energy: -6.249
flat angles P-C4'-P energy: -3.575
tors. eta vs tors. theta energy: -9.047
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -106.879956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.879956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.995664 (E_RNA)
where:
Base-Base interactions energy: -71.288
where: short stacking energy: -29.849
Base-Backbone interact. energy: -0.217
local terms energy: -35.491130
where:
bonds (distance) C4'-P energy: -7.828
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -6.598
flat angles P-C4'-P energy: -5.622
tors. eta vs tors. theta energy: -7.469
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: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -103.317563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.317563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.362934 (E_RNA)
where:
Base-Base interactions energy: -68.679
where: short stacking energy: -29.185
Base-Backbone interact. energy: -0.018
local terms energy: -34.665981
where:
bonds (distance) C4'-P energy: -6.578
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -6.899
flat angles P-C4'-P energy: -4.154
tors. eta vs tors. theta energy: -8.892
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: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -101.247957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.247957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.253063 (E_RNA)
where:
Base-Base interactions energy: -70.823
where: short stacking energy: -30.891
Base-Backbone interact. energy: -0.516
local terms energy: -29.914472
where:
bonds (distance) C4'-P energy: -6.380
bonds (distance) P-C4' energy: -6.554
flat angles C4'-P-C4' energy: -8.476
flat angles P-C4'-P energy: -1.165
tors. eta vs tors. theta energy: -7.339
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: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -97.682489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.725940 (E_RNA)
where:
Base-Base interactions energy: -62.287
where: short stacking energy: -21.539
Base-Backbone interact. energy: -0.615
local terms energy: -34.824061
where:
bonds (distance) C4'-P energy: -4.736
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -8.525
flat angles P-C4'-P energy: -6.682
tors. eta vs tors. theta energy: -6.058
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: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -97.523043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.523043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.523432 (E_RNA)
where:
Base-Base interactions energy: -63.146
where: short stacking energy: -20.139
Base-Backbone interact. energy: -0.816
local terms energy: -33.561384
where:
bonds (distance) C4'-P energy: -4.893
bonds (distance) P-C4' energy: -7.861
flat angles C4'-P-C4' energy: -9.246
flat angles P-C4'-P energy: -5.833
tors. eta vs tors. theta energy: -5.728
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -92.524153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.610856 (E_RNA)
where:
Base-Base interactions energy: -60.614
where: short stacking energy: -19.711
Base-Backbone interact. energy: -0.117
local terms energy: -31.880038
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -7.333
flat angles C4'-P-C4' energy: -7.331
flat angles P-C4'-P energy: -5.805
tors. eta vs tors. theta energy: -4.062
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: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -97.836797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.836797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.014429 (E_RNA)
where:
Base-Base interactions energy: -65.101
where: short stacking energy: -21.535
Base-Backbone interact. energy: -0.309
local terms energy: -32.605158
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -7.213
flat angles C4'-P-C4' energy: -6.673
flat angles P-C4'-P energy: -4.459
tors. eta vs tors. theta energy: -5.927
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: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -108.828331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.828331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.836946 (E_RNA)
where:
Base-Base interactions energy: -69.691
where: short stacking energy: -26.660
Base-Backbone interact. energy: -0.454
local terms energy: -38.691973
where:
bonds (distance) C4'-P energy: -7.054
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.838
flat angles P-C4'-P energy: -5.551
tors. eta vs tors. theta energy: -8.671
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: 6
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -110.110747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.110747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.110747 (E_RNA)
where:
Base-Base interactions energy: -73.990
where: short stacking energy: -32.837
Base-Backbone interact. energy: -1.420
local terms energy: -34.701128
where:
bonds (distance) C4'-P energy: -5.617
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -7.337
flat angles P-C4'-P energy: -5.088
tors. eta vs tors. theta energy: -7.769
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -103.220750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.220750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.234714 (E_RNA)
where:
Base-Base interactions energy: -65.818
where: short stacking energy: -31.203
Base-Backbone interact. energy: -0.037
local terms energy: -37.379963
where:
bonds (distance) C4'-P energy: -8.536
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.649
flat angles P-C4'-P energy: -5.281
tors. eta vs tors. theta energy: -7.333
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -100.396231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.396231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.475813 (E_RNA)
where:
Base-Base interactions energy: -65.337
where: short stacking energy: -26.918
Base-Backbone interact. energy: -0.035
local terms energy: -35.103486
where:
bonds (distance) C4'-P energy: -5.857
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -8.940
flat angles P-C4'-P energy: -5.506
tors. eta vs tors. theta energy: -6.375
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: 10
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -101.425803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.425803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.425803 (E_RNA)
where:
Base-Base interactions energy: -66.083
where: short stacking energy: -24.414
Base-Backbone interact. energy: -0.771
local terms energy: -34.571105
where:
bonds (distance) C4'-P energy: -5.600
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -7.304
flat angles P-C4'-P energy: -5.919
tors. eta vs tors. theta energy: -7.107
Dist. restrs. and SS energy: 0.000 (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: 70
Temperature: 1.150000
Total energy: -98.215017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.215017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.268248 (E_RNA)
where:
Base-Base interactions energy: -67.719
where: short stacking energy: -26.651
Base-Backbone interact. energy: -0.553
local terms energy: -29.995916
where:
bonds (distance) C4'-P energy: -7.129
bonds (distance) P-C4' energy: -7.886
flat angles C4'-P-C4' energy: -6.487
flat angles P-C4'-P energy: -5.254
tors. eta vs tors. theta energy: -3.239
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -96.065704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.210434 (E_RNA)
where:
Base-Base interactions energy: -63.973
where: short stacking energy: -27.515
Base-Backbone interact. energy: -0.535
local terms energy: -31.703233
where:
bonds (distance) C4'-P energy: -6.635
bonds (distance) P-C4' energy: -6.550
flat angles C4'-P-C4' energy: -7.341
flat angles P-C4'-P energy: -5.607
tors. eta vs tors. theta energy: -5.569
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -91.475408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.475408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.521513 (E_RNA)
where:
Base-Base interactions energy: -57.753
where: short stacking energy: -22.619
Base-Backbone interact. energy: -0.079
local terms energy: -33.689423
where:
bonds (distance) C4'-P energy: -6.351
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.464
flat angles P-C4'-P energy: -5.571
tors. eta vs tors. theta energy: -5.406
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: 9, replica: 8
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -90.373556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.373556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.503556 (E_RNA)
where:
Base-Base interactions energy: -65.198
where: short stacking energy: -25.351
Base-Backbone interact. energy: -0.782
local terms energy: -24.524059
where:
bonds (distance) C4'-P energy: -1.331
bonds (distance) P-C4' energy: -5.333
flat angles C4'-P-C4' energy: -6.799
flat angles P-C4'-P energy: -6.458
tors. eta vs tors. theta energy: -4.603
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -93.996753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.996753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.996753 (E_RNA)
where:
Base-Base interactions energy: -63.711
where: short stacking energy: -23.977
Base-Backbone interact. energy: -0.003
local terms energy: -30.282925
where:
bonds (distance) C4'-P energy: -6.606
bonds (distance) P-C4' energy: -7.839
flat angles C4'-P-C4' energy: -7.231
flat angles P-C4'-P energy: -4.533
tors. eta vs tors. theta energy: -4.074
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: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -107.558763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.558763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.744189 (E_RNA)
where:
Base-Base interactions energy: -74.562
where: short stacking energy: -25.008
Base-Backbone interact. energy: -0.035
local terms energy: -33.146707
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -8.565
flat angles C4'-P-C4' energy: -7.113
flat angles P-C4'-P energy: -2.749
tors. eta vs tors. theta energy: -7.459
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -105.999572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.999572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.036646 (E_RNA)
where:
Base-Base interactions energy: -70.574
where: short stacking energy: -29.153
Base-Backbone interact. energy: -0.000
local terms energy: -35.462416
where:
bonds (distance) C4'-P energy: -5.626
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -9.023
flat angles P-C4'-P energy: -7.337
tors. eta vs tors. theta energy: -5.094
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -103.524798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.524798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.584338 (E_RNA)
where:
Base-Base interactions energy: -70.030
where: short stacking energy: -27.766
Base-Backbone interact. energy: -0.087
local terms energy: -33.467283
where:
bonds (distance) C4'-P energy: -7.427
bonds (distance) P-C4' energy: -8.383
flat angles C4'-P-C4' energy: -6.732
flat angles P-C4'-P energy: -4.134
tors. eta vs tors. theta energy: -6.792
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: 10
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -104.134478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.134478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.182884 (E_RNA)
where:
Base-Base interactions energy: -68.635
where: short stacking energy: -31.479
Base-Backbone interact. energy: -0.507
local terms energy: -35.040618
where:
bonds (distance) C4'-P energy: -6.809
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -7.700
flat angles P-C4'-P energy: -3.851
tors. eta vs tors. theta energy: -8.726
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -101.226734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.226734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.252248 (E_RNA)
where:
Base-Base interactions energy: -70.902
where: short stacking energy: -24.944
Base-Backbone interact. energy: -0.026
local terms energy: -30.324024
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -5.956
flat angles C4'-P-C4' energy: -5.920
flat angles P-C4'-P energy: -4.868
tors. eta vs tors. theta energy: -6.279
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: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -101.919551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.919551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.922979 (E_RNA)
where:
Base-Base interactions energy: -68.259
where: short stacking energy: -27.596
Base-Backbone interact. energy: -0.067
local terms energy: -33.596329
where:
bonds (distance) C4'-P energy: -8.697
bonds (distance) P-C4' energy: -7.809
flat angles C4'-P-C4' energy: -6.550
flat angles P-C4'-P energy: -3.431
tors. eta vs tors. theta energy: -7.109
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: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -95.861039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.861039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.873052 (E_RNA)
where:
Base-Base interactions energy: -58.933
where: short stacking energy: -24.902
Base-Backbone interact. energy: -0.977
local terms energy: -35.962625
where:
bonds (distance) C4'-P energy: -7.890
bonds (distance) P-C4' energy: -7.009
flat angles C4'-P-C4' energy: -8.185
flat angles P-C4'-P energy: -4.921
tors. eta vs tors. theta energy: -7.958
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -100.319090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.319090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.543500 (E_RNA)
where:
Base-Base interactions energy: -64.449
where: short stacking energy: -30.265
Base-Backbone interact. energy: -0.001
local terms energy: -36.093385
where:
bonds (distance) C4'-P energy: -7.692
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -6.067
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -9.282
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -88.278206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.278206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.346181 (E_RNA)
where:
Base-Base interactions energy: -57.025
where: short stacking energy: -23.830
Base-Backbone interact. energy: -0.035
local terms energy: -31.286419
where:
bonds (distance) C4'-P energy: -6.541
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -7.433
flat angles P-C4'-P energy: -5.335
tors. eta vs tors. theta energy: -3.860
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: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -94.988171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.988171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.988171 (E_RNA)
where:
Base-Base interactions energy: -62.493
where: short stacking energy: -26.623
Base-Backbone interact. energy: -0.416
local terms energy: -32.079120
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -5.532
flat angles C4'-P-C4' energy: -7.544
flat angles P-C4'-P energy: -3.143
tors. eta vs tors. theta energy: -8.221
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -107.815233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.815233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.841056 (E_RNA)
where:
Base-Base interactions energy: -70.698
where: short stacking energy: -29.755
Base-Backbone interact. energy: -0.556
local terms energy: -36.587040
where:
bonds (distance) C4'-P energy: -8.076
bonds (distance) P-C4' energy: -8.069
flat angles C4'-P-C4' energy: -8.093
flat angles P-C4'-P energy: -5.918
tors. eta vs tors. theta energy: -6.430
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -105.687530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.687530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.738400 (E_RNA)
where:
Base-Base interactions energy: -68.175
where: short stacking energy: -31.674
Base-Backbone interact. energy: -0.005
local terms energy: -37.558233
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -8.176
flat angles P-C4'-P energy: -5.270
tors. eta vs tors. theta energy: -6.957
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: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -104.585804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.595636 (E_RNA)
where:
Base-Base interactions energy: -67.756
where: short stacking energy: -25.636
Base-Backbone interact. energy: -0.000
local terms energy: -36.839300
where:
bonds (distance) C4'-P energy: -8.255
bonds (distance) P-C4' energy: -7.854
flat angles C4'-P-C4' energy: -8.596
flat angles P-C4'-P energy: -5.257
tors. eta vs tors. theta energy: -6.876
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -102.565192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.565192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.565192 (E_RNA)
where:
Base-Base interactions energy: -68.212
where: short stacking energy: -25.078
Base-Backbone interact. energy: -0.264
local terms energy: -34.089053
where:
bonds (distance) C4'-P energy: -6.408
bonds (distance) P-C4' energy: -7.995
flat angles C4'-P-C4' energy: -8.129
flat angles P-C4'-P energy: -3.689
tors. eta vs tors. theta energy: -7.868
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -97.805337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.805337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.806972 (E_RNA)
where:
Base-Base interactions energy: -65.285
where: short stacking energy: -20.582
Base-Backbone interact. energy: -0.256
local terms energy: -32.266703
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.846
flat angles P-C4'-P energy: -3.104
tors. eta vs tors. theta energy: -4.715
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -101.923178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.923178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.923178 (E_RNA)
where:
Base-Base interactions energy: -68.716
where: short stacking energy: -28.995
Base-Backbone interact. energy: -0.003
local terms energy: -33.204266
where:
bonds (distance) C4'-P energy: -8.635
bonds (distance) P-C4' energy: -6.615
flat angles C4'-P-C4' energy: -8.258
flat angles P-C4'-P energy: -3.776
tors. eta vs tors. theta energy: -5.919
Dist. restrs. and SS energy: -0.000 (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: 72
Temperature: 1.200000
Total energy: -95.697987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.697987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.743631 (E_RNA)
where:
Base-Base interactions energy: -62.873
where: short stacking energy: -24.799
Base-Backbone interact. energy: -0.954
local terms energy: -31.916712
where:
bonds (distance) C4'-P energy: -7.322
bonds (distance) P-C4' energy: -5.901
flat angles C4'-P-C4' energy: -7.456
flat angles P-C4'-P energy: -5.457
tors. eta vs tors. theta energy: -5.780
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: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -95.266936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.456826 (E_RNA)
where:
Base-Base interactions energy: -59.131
where: short stacking energy: -25.052
Base-Backbone interact. energy: 0.183
local terms energy: -36.508881
where:
bonds (distance) C4'-P energy: -7.746
bonds (distance) P-C4' energy: -9.818
flat angles C4'-P-C4' energy: -8.713
flat angles P-C4'-P energy: -5.509
tors. eta vs tors. theta energy: -4.723
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: 9, replica: 7
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -96.463206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.463206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.488919 (E_RNA)
where:
Base-Base interactions energy: -64.430
where: short stacking energy: -22.190
Base-Backbone interact. energy: -0.015
local terms energy: -32.043323
where:
bonds (distance) C4'-P energy: -9.037
bonds (distance) P-C4' energy: -5.449
flat angles C4'-P-C4' energy: -4.546
flat angles P-C4'-P energy: -6.561
tors. eta vs tors. theta energy: -6.451
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: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -92.783317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.783317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.818179 (E_RNA)
where:
Base-Base interactions energy: -65.243
where: short stacking energy: -28.719
Base-Backbone interact. energy: -0.245
local terms energy: -27.329985
where:
bonds (distance) C4'-P energy: -6.246
bonds (distance) P-C4' energy: -4.231
flat angles C4'-P-C4' energy: -6.971
flat angles P-C4'-P energy: -2.783
tors. eta vs tors. theta energy: -7.099
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -107.402299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.402299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.402299 (E_RNA)
where:
Base-Base interactions energy: -70.688
where: short stacking energy: -27.708
Base-Backbone interact. energy: -0.100
local terms energy: -36.614875
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -8.047
flat angles P-C4'-P energy: -5.614
tors. eta vs tors. theta energy: -6.297
Dist. restrs. and SS energy: 0.000 (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: 73
Temperature: 0.950000
Total energy: -105.871214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.871214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.871214 (E_RNA)
where:
Base-Base interactions energy: -71.121
where: short stacking energy: -29.362
Base-Backbone interact. energy: -0.702
local terms energy: -34.048530
where:
bonds (distance) C4'-P energy: -7.191
bonds (distance) P-C4' energy: -8.870
flat angles C4'-P-C4' energy: -6.454
flat angles P-C4'-P energy: -5.470
tors. eta vs tors. theta energy: -6.064
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -106.759119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.759119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.894527 (E_RNA)
where:
Base-Base interactions energy: -73.362
where: short stacking energy: -30.041
Base-Backbone interact. energy: -0.973
local terms energy: -32.559927
where:
bonds (distance) C4'-P energy: -5.652
bonds (distance) P-C4' energy: -7.653
flat angles C4'-P-C4' energy: -5.825
flat angles P-C4'-P energy: -4.473
tors. eta vs tors. theta energy: -8.957
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: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -103.486537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.486537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.631482 (E_RNA)
where:
Base-Base interactions energy: -67.663
where: short stacking energy: -27.818
Base-Backbone interact. energy: -0.905
local terms energy: -35.063414
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.622
flat angles C4'-P-C4' energy: -5.484
flat angles P-C4'-P energy: -3.661
tors. eta vs tors. theta energy: -9.531
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -102.797622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.797622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.866620 (E_RNA)
where:
Base-Base interactions energy: -68.822
where: short stacking energy: -28.262
Base-Backbone interact. energy: -0.013
local terms energy: -34.031158
where:
bonds (distance) C4'-P energy: -7.738
bonds (distance) P-C4' energy: -7.759
flat angles C4'-P-C4' energy: -6.143
flat angles P-C4'-P energy: -4.721
tors. eta vs tors. theta energy: -7.671
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: 73
Temperature: 1.150000
Total energy: -104.654624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.654624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.658143 (E_RNA)
where:
Base-Base interactions energy: -70.280
where: short stacking energy: -27.991
Base-Backbone interact. energy: -0.234
local terms energy: -34.144030
where:
bonds (distance) C4'-P energy: -6.574
bonds (distance) P-C4' energy: -7.960
flat angles C4'-P-C4' energy: -7.173
flat angles P-C4'-P energy: -3.099
tors. eta vs tors. theta energy: -9.338
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: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -95.618198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.618198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.671999 (E_RNA)
where:
Base-Base interactions energy: -64.922
where: short stacking energy: -26.377
Base-Backbone interact. energy: -0.268
local terms energy: -30.482055
where:
bonds (distance) C4'-P energy: -7.261
bonds (distance) P-C4' energy: -7.355
flat angles C4'-P-C4' energy: -5.885
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -5.140
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: 7
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -101.086196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.086196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.168088 (E_RNA)
where:
Base-Base interactions energy: -66.680
where: short stacking energy: -26.265
Base-Backbone interact. energy: -0.503
local terms energy: -33.984434
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -7.238
flat angles C4'-P-C4' energy: -6.172
flat angles P-C4'-P energy: -4.773
tors. eta vs tors. theta energy: -9.323
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -95.361733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.361733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.445966 (E_RNA)
where:
Base-Base interactions energy: -62.570
where: short stacking energy: -23.288
Base-Backbone interact. energy: -1.834
local terms energy: -31.041848
where:
bonds (distance) C4'-P energy: -6.550
bonds (distance) P-C4' energy: -6.183
flat angles C4'-P-C4' energy: -7.512
flat angles P-C4'-P energy: -4.787
tors. eta vs tors. theta energy: -6.010
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: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -99.483752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.483752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.536247 (E_RNA)
where:
Base-Base interactions energy: -67.673
where: short stacking energy: -27.792
Base-Backbone interact. energy: -0.776
local terms energy: -31.087463
where:
bonds (distance) C4'-P energy: -6.756
bonds (distance) P-C4' energy: -5.103
flat angles C4'-P-C4' energy: -4.877
flat angles P-C4'-P energy: -7.175
tors. eta vs tors. theta energy: -7.176
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: 1, replica: 10
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -104.670308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.670308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.720813 (E_RNA)
where:
Base-Base interactions energy: -65.887
where: short stacking energy: -28.334
Base-Backbone interact. energy: -0.990
local terms energy: -37.844015
where:
bonds (distance) C4'-P energy: -8.946
bonds (distance) P-C4' energy: -9.112
flat angles C4'-P-C4' energy: -7.666
flat angles P-C4'-P energy: -4.625
tors. eta vs tors. theta energy: -7.496
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: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -107.413308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.413308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.484205 (E_RNA)
where:
Base-Base interactions energy: -70.870
where: short stacking energy: -29.805
Base-Backbone interact. energy: 0.256
local terms energy: -36.869789
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -8.247
flat angles P-C4'-P energy: -5.307
tors. eta vs tors. theta energy: -6.522
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: 5
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -106.516263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.516263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.516263 (E_RNA)
where:
Base-Base interactions energy: -67.544
where: short stacking energy: -28.366
Base-Backbone interact. energy: -0.787
local terms energy: -38.185583
where:
bonds (distance) C4'-P energy: -7.936
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.604
flat angles P-C4'-P energy: -5.755
tors. eta vs tors. theta energy: -6.803
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -105.382703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.382703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.538305 (E_RNA)
where:
Base-Base interactions energy: -69.404
where: short stacking energy: -25.302
Base-Backbone interact. energy: -0.001
local terms energy: -36.133216
where:
bonds (distance) C4'-P energy: -8.379
bonds (distance) P-C4' energy: -7.938
flat angles C4'-P-C4' energy: -5.787
flat angles P-C4'-P energy: -6.496
tors. eta vs tors. theta energy: -7.533
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -101.313829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.324417 (E_RNA)
where:
Base-Base interactions energy: -68.842
where: short stacking energy: -30.986
Base-Backbone interact. energy: -0.962
local terms energy: -31.520635
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.783
flat angles P-C4'-P energy: -4.390
tors. eta vs tors. theta energy: -4.512
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -98.786994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.786994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.862174 (E_RNA)
where:
Base-Base interactions energy: -63.829
where: short stacking energy: -25.668
Base-Backbone interact. energy: -0.001
local terms energy: -35.032337
where:
bonds (distance) C4'-P energy: -7.952
bonds (distance) P-C4' energy: -7.756
flat angles C4'-P-C4' energy: -5.975
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -7.922
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: 7
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -91.309874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.309874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.465342 (E_RNA)
where:
Base-Base interactions energy: -60.159
where: short stacking energy: -24.418
Base-Backbone interact. energy: -0.075
local terms energy: -31.231578
where:
bonds (distance) C4'-P energy: -5.928
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -8.764
flat angles P-C4'-P energy: -4.817
tors. eta vs tors. theta energy: -2.635
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: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -93.715702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.715702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.754709 (E_RNA)
where:
Base-Base interactions energy: -60.871
where: short stacking energy: -28.301
Base-Backbone interact. energy: -0.005
local terms energy: -32.878860
where:
bonds (distance) C4'-P energy: -6.462
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -4.793
flat angles P-C4'-P energy: -4.895
tors. eta vs tors. theta energy: -7.384
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -97.563550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.563550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.627581 (E_RNA)
where:
Base-Base interactions energy: -63.410
where: short stacking energy: -25.707
Base-Backbone interact. energy: -0.516
local terms energy: -33.701536
where:
bonds (distance) C4'-P energy: -7.009
bonds (distance) P-C4' energy: -7.622
flat angles C4'-P-C4' energy: -8.851
flat angles P-C4'-P energy: -3.207
tors. eta vs tors. theta energy: -7.013
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: 2
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -90.795097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.795097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.803735 (E_RNA)
where:
Base-Base interactions energy: -57.200
where: short stacking energy: -23.052
Base-Backbone interact. energy: -0.601
local terms energy: -33.003031
where:
bonds (distance) C4'-P energy: -6.437
bonds (distance) P-C4' energy: -8.126
flat angles C4'-P-C4' energy: -7.719
flat angles P-C4'-P energy: -3.659
tors. eta vs tors. theta energy: -7.062
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: 75
Temperature: 0.900000
Total energy: -109.316040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.316040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.316040 (E_RNA)
where:
Base-Base interactions energy: -75.148
where: short stacking energy: -32.776
Base-Backbone interact. energy: -0.190
local terms energy: -33.978559
where:
bonds (distance) C4'-P energy: -7.915
bonds (distance) P-C4' energy: -7.591
flat angles C4'-P-C4' energy: -8.055
flat angles P-C4'-P energy: -2.425
tors. eta vs tors. theta energy: -7.992
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -105.784802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.784802 (E_RNA)
where:
Base-Base interactions energy: -71.443
where: short stacking energy: -29.909
Base-Backbone interact. energy: -0.002
local terms energy: -34.339948
where:
bonds (distance) C4'-P energy: -6.914
bonds (distance) P-C4' energy: -8.112
flat angles C4'-P-C4' energy: -8.311
flat angles P-C4'-P energy: -3.552
tors. eta vs tors. theta energy: -7.452
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: 3, replica: 3
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -110.284041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.284041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.284041 (E_RNA)
where:
Base-Base interactions energy: -70.101
where: short stacking energy: -25.866
Base-Backbone interact. energy: -0.723
local terms energy: -39.459765
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -7.871
flat angles P-C4'-P energy: -4.302
tors. eta vs tors. theta energy: -9.426
Dist. restrs. and SS energy: 0.000 (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: 75
Temperature: 1.050000
Total energy: -103.137204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.137204 (E_RNA)
where:
Base-Base interactions energy: -67.658
where: short stacking energy: -28.963
Base-Backbone interact. energy: -0.001
local terms energy: -35.478880
where:
bonds (distance) C4'-P energy: -7.045
bonds (distance) P-C4' energy: -7.496
flat angles C4'-P-C4' energy: -7.180
flat angles P-C4'-P energy: -6.925
tors. eta vs tors. theta energy: -6.833
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -101.485744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.485744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.503050 (E_RNA)
where:
Base-Base interactions energy: -67.099
where: short stacking energy: -22.672
Base-Backbone interact. energy: -0.796
local terms energy: -33.608153
where:
bonds (distance) C4'-P energy: -5.767
bonds (distance) P-C4' energy: -6.734
flat angles C4'-P-C4' energy: -5.642
flat angles P-C4'-P energy: -7.771
tors. eta vs tors. theta energy: -7.694
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: 7
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -97.128539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.128539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.128539 (E_RNA)
where:
Base-Base interactions energy: -65.593
where: short stacking energy: -21.979
Base-Backbone interact. energy: -0.168
local terms energy: -31.367682
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -7.724
flat angles C4'-P-C4' energy: -7.146
flat angles P-C4'-P energy: -2.862
tors. eta vs tors. theta energy: -6.110
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -97.868336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.868336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.891347 (E_RNA)
where:
Base-Base interactions energy: -69.042
where: short stacking energy: -28.081
Base-Backbone interact. energy: -0.000
local terms energy: -28.848988
where:
bonds (distance) C4'-P energy: -3.099
bonds (distance) P-C4' energy: -7.879
flat angles C4'-P-C4' energy: -6.861
flat angles P-C4'-P energy: -2.215
tors. eta vs tors. theta energy: -8.794
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: 75
Temperature: 1.250000
Total energy: -93.610306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.610306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.770228 (E_RNA)
where:
Base-Base interactions energy: -59.741
where: short stacking energy: -25.402
Base-Backbone interact. energy: -1.005
local terms energy: -33.024343
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.432
flat angles C4'-P-C4' energy: -5.983
flat angles P-C4'-P energy: -4.531
tors. eta vs tors. theta energy: -5.558
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: 9, replica: 9
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -95.798100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.798100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.870562 (E_RNA)
where:
Base-Base interactions energy: -60.049
where: short stacking energy: -25.616
Base-Backbone interact. energy: -0.000
local terms energy: -35.821172
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -9.073
flat angles C4'-P-C4' energy: -7.697
flat angles P-C4'-P energy: -5.471
tors. eta vs tors. theta energy: -6.426
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: 10, replica: 2
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -82.600305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.600305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.746951 (E_RNA)
where:
Base-Base interactions energy: -54.482
where: short stacking energy: -23.736
Base-Backbone interact. energy: -0.165
local terms energy: -28.100450
where:
bonds (distance) C4'-P energy: -4.310
bonds (distance) P-C4' energy: -8.211
flat angles C4'-P-C4' energy: -5.600
flat angles P-C4'-P energy: -3.608
tors. eta vs tors. theta energy: -6.372
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: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -112.632015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.632015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.632015 (E_RNA)
where:
Base-Base interactions energy: -72.224
where: short stacking energy: -30.268
Base-Backbone interact. energy: -2.107
local terms energy: -38.301167
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -6.325
flat angles C4'-P-C4' energy: -7.214
flat angles P-C4'-P energy: -7.405
tors. eta vs tors. theta energy: -8.800
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -105.439829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.439829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.653995 (E_RNA)
where:
Base-Base interactions energy: -66.803
where: short stacking energy: -31.006
Base-Backbone interact. energy: -0.000
local terms energy: -38.851362
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -6.580
flat angles P-C4'-P energy: -4.891
tors. eta vs tors. theta energy: -9.516
Dist. restrs. and SS energy: 0.214 (S_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: 76
Temperature: 1.000000
Total energy: -106.357718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.357718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.369869 (E_RNA)
where:
Base-Base interactions energy: -69.440
where: short stacking energy: -27.800
Base-Backbone interact. energy: -1.591
local terms energy: -35.338592
where:
bonds (distance) C4'-P energy: -6.901
bonds (distance) P-C4' energy: -8.429
flat angles C4'-P-C4' energy: -7.684
flat angles P-C4'-P energy: -4.277
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -101.086741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.086741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.153602 (E_RNA)
where:
Base-Base interactions energy: -65.033
where: short stacking energy: -33.392
Base-Backbone interact. energy: -0.000
local terms energy: -36.120651
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -8.118
flat angles C4'-P-C4' energy: -6.044
flat angles P-C4'-P energy: -7.097
tors. eta vs tors. theta energy: -6.795
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: 5, replica: 7
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -102.731485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.731485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.879199 (E_RNA)
where:
Base-Base interactions energy: -71.379
where: short stacking energy: -29.765
Base-Backbone interact. energy: -0.156
local terms energy: -31.343574
where:
bonds (distance) C4'-P energy: -6.457
bonds (distance) P-C4' energy: -7.171
flat angles C4'-P-C4' energy: -8.056
flat angles P-C4'-P energy: -4.805
tors. eta vs tors. theta energy: -4.854
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -99.029849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.029849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.029849 (E_RNA)
where:
Base-Base interactions energy: -63.620
where: short stacking energy: -24.022
Base-Backbone interact. energy: -0.079
local terms energy: -35.330676
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -7.668
flat angles C4'-P-C4' energy: -7.783
flat angles P-C4'-P energy: -4.218
tors. eta vs tors. theta energy: -7.336
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -89.933465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.933465 (E_RNA)
where:
Base-Base interactions energy: -64.789
where: short stacking energy: -21.776
Base-Backbone interact. energy: -0.071
local terms energy: -25.073814
where:
bonds (distance) C4'-P energy: -4.619
bonds (distance) P-C4' energy: -6.297
flat angles C4'-P-C4' energy: -5.422
flat angles P-C4'-P energy: -4.720
tors. eta vs tors. theta energy: -4.017
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: 8
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -95.653302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.736282 (E_RNA)
where:
Base-Base interactions energy: -66.288
where: short stacking energy: -28.026
Base-Backbone interact. energy: -0.000
local terms energy: -29.448503
where:
bonds (distance) C4'-P energy: -7.223
bonds (distance) P-C4' energy: -3.836
flat angles C4'-P-C4' energy: -4.097
flat angles P-C4'-P energy: -6.087
tors. eta vs tors. theta energy: -8.206
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: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -93.385427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.385427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.385427 (E_RNA)
where:
Base-Base interactions energy: -64.183
where: short stacking energy: -23.686
Base-Backbone interact. energy: -0.726
local terms energy: -28.476791
where:
bonds (distance) C4'-P energy: -6.078
bonds (distance) P-C4' energy: -8.640
flat angles C4'-P-C4' energy: -5.481
flat angles P-C4'-P energy: -3.460
tors. eta vs tors. theta energy: -4.817
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -86.774861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.774861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.878883 (E_RNA)
where:
Base-Base interactions energy: -59.411
where: short stacking energy: -26.022
Base-Backbone interact. energy: -0.158
local terms energy: -27.309829
where:
bonds (distance) C4'-P energy: -7.075
bonds (distance) P-C4' energy: -7.575
flat angles C4'-P-C4' energy: -3.756
flat angles P-C4'-P energy: -2.020
tors. eta vs tors. theta energy: -6.884
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -110.484747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.484747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.625876 (E_RNA)
where:
Base-Base interactions energy: -71.475
where: short stacking energy: -30.864
Base-Backbone interact. energy: -1.509
local terms energy: -37.641332
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -7.502
flat angles C4'-P-C4' energy: -5.498
flat angles P-C4'-P energy: -7.768
tors. eta vs tors. theta energy: -9.401
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: 2, replica: 6
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -106.987611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.987611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.988126 (E_RNA)
where:
Base-Base interactions energy: -69.828
where: short stacking energy: -32.999
Base-Backbone interact. energy: -0.000
local terms energy: -37.159723
where:
bonds (distance) C4'-P energy: -8.404
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -6.753
flat angles P-C4'-P energy: -3.504
tors. eta vs tors. theta energy: -9.415
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: 10
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -99.332915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.332915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.581658 (E_RNA)
where:
Base-Base interactions energy: -65.152
where: short stacking energy: -27.153
Base-Backbone interact. energy: -0.028
local terms energy: -34.400851
where:
bonds (distance) C4'-P energy: -6.226
bonds (distance) P-C4' energy: -8.376
flat angles C4'-P-C4' energy: -7.144
flat angles P-C4'-P energy: -6.736
tors. eta vs tors. theta energy: -5.920
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: 4, replica: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -101.950873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.950873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.072294 (E_RNA)
where:
Base-Base interactions energy: -66.730
where: short stacking energy: -28.077
Base-Backbone interact. energy: -1.145
local terms energy: -34.198137
where:
bonds (distance) C4'-P energy: -4.748
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -7.006
flat angles P-C4'-P energy: -5.619
tors. eta vs tors. theta energy: -7.730
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: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -100.142897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.142897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.572717 (E_RNA)
where:
Base-Base interactions energy: -69.881
where: short stacking energy: -28.430
Base-Backbone interact. energy: -0.400
local terms energy: -30.291763
where:
bonds (distance) C4'-P energy: -4.681
bonds (distance) P-C4' energy: -7.075
flat angles C4'-P-C4' energy: -8.769
flat angles P-C4'-P energy: -3.579
tors. eta vs tors. theta energy: -6.186
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -101.463100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.463100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.489927 (E_RNA)
where:
Base-Base interactions energy: -69.029
where: short stacking energy: -29.056
Base-Backbone interact. energy: -0.740
local terms energy: -31.720954
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -3.646
flat angles C4'-P-C4' energy: -5.943
flat angles P-C4'-P energy: -5.834
tors. eta vs tors. theta energy: -7.509
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -95.181652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.181652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.208279 (E_RNA)
where:
Base-Base interactions energy: -67.010
where: short stacking energy: -25.149
Base-Backbone interact. energy: -0.030
local terms energy: -28.167830
where:
bonds (distance) C4'-P energy: -3.726
bonds (distance) P-C4' energy: -6.864
flat angles C4'-P-C4' energy: -9.199
flat angles P-C4'-P energy: -1.490
tors. eta vs tors. theta energy: -6.888
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -97.191208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.191208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.205989 (E_RNA)
where:
Base-Base interactions energy: -61.832
where: short stacking energy: -25.933
Base-Backbone interact. energy: -0.499
local terms energy: -34.874816
where:
bonds (distance) C4'-P energy: -7.614
bonds (distance) P-C4' energy: -8.140
flat angles C4'-P-C4' energy: -7.725
flat angles P-C4'-P energy: -6.984
tors. eta vs tors. theta energy: -4.413
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -97.635139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.635139 (E_RNA)
where:
Base-Base interactions energy: -64.359
where: short stacking energy: -25.364
Base-Backbone interact. energy: -1.149
local terms energy: -32.127311
where:
bonds (distance) C4'-P energy: -5.033
bonds (distance) P-C4' energy: -7.953
flat angles C4'-P-C4' energy: -8.370
flat angles P-C4'-P energy: -4.606
tors. eta vs tors. theta energy: -6.165
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -84.750859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.750859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.852269 (E_RNA)
where:
Base-Base interactions energy: -54.815
where: short stacking energy: -24.515
Base-Backbone interact. energy: -0.306
local terms energy: -29.730676
where:
bonds (distance) C4'-P energy: -5.911
bonds (distance) P-C4' energy: -5.693
flat angles C4'-P-C4' energy: -8.041
flat angles P-C4'-P energy: -4.588
tors. eta vs tors. theta energy: -5.498
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: 1, replica: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -108.932676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.932676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.960520 (E_RNA)
where:
Base-Base interactions energy: -71.621
where: short stacking energy: -31.939
Base-Backbone interact. energy: -0.658
local terms energy: -36.681769
where:
bonds (distance) C4'-P energy: -8.520
bonds (distance) P-C4' energy: -8.447
flat angles C4'-P-C4' energy: -6.280
flat angles P-C4'-P energy: -5.291
tors. eta vs tors. theta energy: -8.143
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: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -109.808659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.808659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.813450 (E_RNA)
where:
Base-Base interactions energy: -71.555
where: short stacking energy: -32.142
Base-Backbone interact. energy: -0.244
local terms energy: -38.014118
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -8.630
flat angles C4'-P-C4' energy: -8.971
flat angles P-C4'-P energy: -4.034
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -106.539186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.539186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.543067 (E_RNA)
where:
Base-Base interactions energy: -67.910
where: short stacking energy: -25.361
Base-Backbone interact. energy: -1.271
local terms energy: -37.361593
where:
bonds (distance) C4'-P energy: -8.528
bonds (distance) P-C4' energy: -9.124
flat angles C4'-P-C4' energy: -8.167
flat angles P-C4'-P energy: -6.761
tors. eta vs tors. theta energy: -4.782
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -101.142935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.149355 (E_RNA)
where:
Base-Base interactions energy: -64.320
where: short stacking energy: -24.532
Base-Backbone interact. energy: -1.136
local terms energy: -35.694007
where:
bonds (distance) C4'-P energy: -6.504
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -6.771
flat angles P-C4'-P energy: -7.210
tors. eta vs tors. theta energy: -6.308
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -98.182886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.182886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.473020 (E_RNA)
where:
Base-Base interactions energy: -65.724
where: short stacking energy: -27.419
Base-Backbone interact. energy: -0.481
local terms energy: -32.268074
where:
bonds (distance) C4'-P energy: -6.690
bonds (distance) P-C4' energy: -7.699
flat angles C4'-P-C4' energy: -6.307
flat angles P-C4'-P energy: -3.977
tors. eta vs tors. theta energy: -7.595
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -102.722663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.722663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.789780 (E_RNA)
where:
Base-Base interactions energy: -69.849
where: short stacking energy: -26.914
Base-Backbone interact. energy: -0.029
local terms energy: -32.911149
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -8.879
flat angles C4'-P-C4' energy: -5.894
flat angles P-C4'-P energy: -2.962
tors. eta vs tors. theta energy: -7.650
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: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -100.513627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.513627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.603853 (E_RNA)
where:
Base-Base interactions energy: -66.950
where: short stacking energy: -24.023
Base-Backbone interact. energy: -0.361
local terms energy: -33.293203
where:
bonds (distance) C4'-P energy: -7.038
bonds (distance) P-C4' energy: -9.127
flat angles C4'-P-C4' energy: -7.992
flat angles P-C4'-P energy: -3.058
tors. eta vs tors. theta energy: -6.078
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: 1
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -95.320184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.320184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.343374 (E_RNA)
where:
Base-Base interactions energy: -60.793
where: short stacking energy: -20.842
Base-Backbone interact. energy: -0.404
local terms energy: -34.146781
where:
bonds (distance) C4'-P energy: -7.020
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -8.228
flat angles P-C4'-P energy: -4.617
tors. eta vs tors. theta energy: -5.416
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: 9, replica: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -96.296195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.296195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.493625 (E_RNA)
where:
Base-Base interactions energy: -62.063
where: short stacking energy: -22.704
Base-Backbone interact. energy: -0.572
local terms energy: -33.858021
where:
bonds (distance) C4'-P energy: -7.418
bonds (distance) P-C4' energy: -8.103
flat angles C4'-P-C4' energy: -7.416
flat angles P-C4'-P energy: -4.704
tors. eta vs tors. theta energy: -6.216
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: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -93.344575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.430551 (E_RNA)
where:
Base-Base interactions energy: -63.921
where: short stacking energy: -22.405
Base-Backbone interact. energy: 0.336
local terms energy: -29.845842
where:
bonds (distance) C4'-P energy: -5.597
bonds (distance) P-C4' energy: -4.046
flat angles C4'-P-C4' energy: -6.461
flat angles P-C4'-P energy: -6.292
tors. eta vs tors. theta energy: -7.450
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -107.047127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.047127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.047127 (E_RNA)
where:
Base-Base interactions energy: -73.387
where: short stacking energy: -31.427
Base-Backbone interact. energy: -0.132
local terms energy: -33.528278
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -7.957
flat angles C4'-P-C4' energy: -4.638
flat angles P-C4'-P energy: -5.635
tors. eta vs tors. theta energy: -8.874
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -109.051590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.051590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.091852 (E_RNA)
where:
Base-Base interactions energy: -73.111
where: short stacking energy: -29.596
Base-Backbone interact. energy: -0.637
local terms energy: -35.344415
where:
bonds (distance) C4'-P energy: -7.898
bonds (distance) P-C4' energy: -8.287
flat angles C4'-P-C4' energy: -7.015
flat angles P-C4'-P energy: -3.561
tors. eta vs tors. theta energy: -8.583
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: 3, replica: 10
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -106.961243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.961243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.008327 (E_RNA)
where:
Base-Base interactions energy: -68.764
where: short stacking energy: -29.043
Base-Backbone interact. energy: -0.001
local terms energy: -38.243302
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.205
flat angles P-C4'-P energy: -6.926
tors. eta vs tors. theta energy: -7.930
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: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -105.026640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.026640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.035899 (E_RNA)
where:
Base-Base interactions energy: -66.266
where: short stacking energy: -25.609
Base-Backbone interact. energy: -0.476
local terms energy: -38.293694
where:
bonds (distance) C4'-P energy: -8.068
bonds (distance) P-C4' energy: -8.863
flat angles C4'-P-C4' energy: -6.194
flat angles P-C4'-P energy: -6.718
tors. eta vs tors. theta energy: -8.451
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -103.448810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.448810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.455338 (E_RNA)
where:
Base-Base interactions energy: -69.533
where: short stacking energy: -27.515
Base-Backbone interact. energy: -0.095
local terms energy: -33.827316
where:
bonds (distance) C4'-P energy: -6.425
bonds (distance) P-C4' energy: -8.425
flat angles C4'-P-C4' energy: -7.161
flat angles P-C4'-P energy: -3.878
tors. eta vs tors. theta energy: -7.937
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: 8
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -96.905084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.905084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.905084 (E_RNA)
where:
Base-Base interactions energy: -65.110
where: short stacking energy: -27.871
Base-Backbone interact. energy: -0.030
local terms energy: -31.765376
where:
bonds (distance) C4'-P energy: -6.040
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -6.035
flat angles P-C4'-P energy: -4.524
tors. eta vs tors. theta energy: -5.585
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -92.273193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.273193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.287415 (E_RNA)
where:
Base-Base interactions energy: -59.255
where: short stacking energy: -24.909
Base-Backbone interact. energy: -0.208
local terms energy: -32.824001
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -4.466
flat angles P-C4'-P energy: -7.329
tors. eta vs tors. theta energy: -4.676
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: 2
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -91.381109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.381109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.489032 (E_RNA)
where:
Base-Base interactions energy: -57.736
where: short stacking energy: -27.598
Base-Backbone interact. energy: -0.593
local terms energy: -33.159431
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -8.013
flat angles C4'-P-C4' energy: -5.811
flat angles P-C4'-P energy: -4.275
tors. eta vs tors. theta energy: -7.473
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -90.580979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.580979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.644442 (E_RNA)
where:
Base-Base interactions energy: -58.342
where: short stacking energy: -23.846
Base-Backbone interact. energy: -0.025
local terms energy: -32.277326
where:
bonds (distance) C4'-P energy: -8.234
bonds (distance) P-C4' energy: -7.889
flat angles C4'-P-C4' energy: -7.934
flat angles P-C4'-P energy: -4.755
tors. eta vs tors. theta energy: -3.466
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -86.148957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.148957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.212784 (E_RNA)
where:
Base-Base interactions energy: -61.464
where: short stacking energy: -26.299
Base-Backbone interact. energy: -0.601
local terms energy: -24.147458
where:
bonds (distance) C4'-P energy: -7.666
bonds (distance) P-C4' energy: -8.397
flat angles C4'-P-C4' energy: -3.078
flat angles P-C4'-P energy: 0.174
tors. eta vs tors. theta energy: -5.180
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -107.935215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.935215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.024494 (E_RNA)
where:
Base-Base interactions energy: -71.925
where: short stacking energy: -31.495
Base-Backbone interact. energy: -1.548
local terms energy: -34.551427
where:
bonds (distance) C4'-P energy: -6.693
bonds (distance) P-C4' energy: -6.637
flat angles C4'-P-C4' energy: -7.262
flat angles P-C4'-P energy: -6.285
tors. eta vs tors. theta energy: -7.674
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: 6
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -104.697374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.697374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.719479 (E_RNA)
where:
Base-Base interactions energy: -70.251
where: short stacking energy: -27.820
Base-Backbone interact. energy: -0.025
local terms energy: -34.443774
where:
bonds (distance) C4'-P energy: -6.620
bonds (distance) P-C4' energy: -7.576
flat angles C4'-P-C4' energy: -8.701
flat angles P-C4'-P energy: -4.241
tors. eta vs tors. theta energy: -7.306
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -106.793620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.793620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.837841 (E_RNA)
where:
Base-Base interactions energy: -68.817
where: short stacking energy: -33.583
Base-Backbone interact. energy: -0.001
local terms energy: -38.019867
where:
bonds (distance) C4'-P energy: -8.040
bonds (distance) P-C4' energy: -7.830
flat angles C4'-P-C4' energy: -7.374
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -8.639
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: 4
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -102.975594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.975594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.995016 (E_RNA)
where:
Base-Base interactions energy: -70.656
where: short stacking energy: -27.622
Base-Backbone interact. energy: -0.248
local terms energy: -32.091308
where:
bonds (distance) C4'-P energy: -7.800
bonds (distance) P-C4' energy: -8.143
flat angles C4'-P-C4' energy: -7.509
flat angles P-C4'-P energy: -2.198
tors. eta vs tors. theta energy: -6.442
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: 8
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -99.125629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.125629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.125629 (E_RNA)
where:
Base-Base interactions energy: -68.549
where: short stacking energy: -30.216
Base-Backbone interact. energy: -0.015
local terms energy: -30.560884
where:
bonds (distance) C4'-P energy: -5.493
bonds (distance) P-C4' energy: -4.611
flat angles C4'-P-C4' energy: -8.782
flat angles P-C4'-P energy: -4.540
tors. eta vs tors. theta energy: -7.135
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -103.682719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.682719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.682719 (E_RNA)
where:
Base-Base interactions energy: -69.947
where: short stacking energy: -28.595
Base-Backbone interact. energy: -0.068
local terms energy: -33.667553
where:
bonds (distance) C4'-P energy: -6.735
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.618
flat angles P-C4'-P energy: -4.025
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -92.990347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.990347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.012406 (E_RNA)
where:
Base-Base interactions energy: -63.530
where: short stacking energy: -26.080
Base-Backbone interact. energy: -0.594
local terms energy: -28.887940
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -8.115
flat angles C4'-P-C4' energy: -6.453
flat angles P-C4'-P energy: -1.889
tors. eta vs tors. theta energy: -3.998
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: 8, replica: 3
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -98.652994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.652994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.652994 (E_RNA)
where:
Base-Base interactions energy: -62.160
where: short stacking energy: -22.145
Base-Backbone interact. energy: -0.001
local terms energy: -36.491957
where:
bonds (distance) C4'-P energy: -6.698
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -7.607
flat angles P-C4'-P energy: -6.671
tors. eta vs tors. theta energy: -5.702
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -90.182427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.182427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.182427 (E_RNA)
where:
Base-Base interactions energy: -67.654
where: short stacking energy: -27.110
Base-Backbone interact. energy: -0.059
local terms energy: -22.469570
where:
bonds (distance) C4'-P energy: -3.121
bonds (distance) P-C4' energy: -5.914
flat angles C4'-P-C4' energy: -6.621
flat angles P-C4'-P energy: -2.118
tors. eta vs tors. theta energy: -4.695
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -83.899128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.899128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.990312 (E_RNA)
where:
Base-Base interactions energy: -59.817
where: short stacking energy: -27.769
Base-Backbone interact. energy: -0.022
local terms energy: -24.151614
where:
bonds (distance) C4'-P energy: -4.177
bonds (distance) P-C4' energy: -6.151
flat angles C4'-P-C4' energy: -5.647
flat angles P-C4'-P energy: -4.213
tors. eta vs tors. theta energy: -3.963
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: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -106.330282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.330282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.391676 (E_RNA)
where:
Base-Base interactions energy: -68.993
where: short stacking energy: -28.537
Base-Backbone interact. energy: -0.010
local terms energy: -37.388036
where:
bonds (distance) C4'-P energy: -7.675
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -8.638
flat angles P-C4'-P energy: -4.042
tors. eta vs tors. theta energy: -8.408
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: 2, replica: 10
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -106.971182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.971182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.971182 (E_RNA)
where:
Base-Base interactions energy: -73.955
where: short stacking energy: -34.203
Base-Backbone interact. energy: -0.355
local terms energy: -32.660828
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -5.950
flat angles C4'-P-C4' energy: -5.975
flat angles P-C4'-P energy: -3.760
tors. eta vs tors. theta energy: -8.874
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -104.201664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.201664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.229960 (E_RNA)
where:
Base-Base interactions energy: -70.432
where: short stacking energy: -29.960
Base-Backbone interact. energy: -0.349
local terms energy: -33.449217
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.572
flat angles C4'-P-C4' energy: -6.343
flat angles P-C4'-P energy: -3.462
tors. eta vs tors. theta energy: -6.630
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: 8
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -103.051881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.051881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.051881 (E_RNA)
where:
Base-Base interactions energy: -66.982
where: short stacking energy: -23.371
Base-Backbone interact. energy: -0.766
local terms energy: -35.303832
where:
bonds (distance) C4'-P energy: -7.154
bonds (distance) P-C4' energy: -8.523
flat angles C4'-P-C4' energy: -6.799
flat angles P-C4'-P energy: -6.833
tors. eta vs tors. theta energy: -5.995
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -106.347269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.347269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.347269 (E_RNA)
where:
Base-Base interactions energy: -71.888
where: short stacking energy: -30.725
Base-Backbone interact. energy: -1.014
local terms energy: -33.444689
where:
bonds (distance) C4'-P energy: -7.600
bonds (distance) P-C4' energy: -8.345
flat angles C4'-P-C4' energy: -6.150
flat angles P-C4'-P energy: -3.446
tors. eta vs tors. theta energy: -7.903
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -97.518465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.518465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.567674 (E_RNA)
where:
Base-Base interactions energy: -63.219
where: short stacking energy: -22.034
Base-Backbone interact. energy: -0.123
local terms energy: -34.225591
where:
bonds (distance) C4'-P energy: -6.205
bonds (distance) P-C4' energy: -8.802
flat angles C4'-P-C4' energy: -8.125
flat angles P-C4'-P energy: -4.639
tors. eta vs tors. theta energy: -6.454
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -97.941785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.941785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.941785 (E_RNA)
where:
Base-Base interactions energy: -65.757
where: short stacking energy: -24.684
Base-Backbone interact. energy: -0.203
local terms energy: -31.980918
where:
bonds (distance) C4'-P energy: -6.338
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -8.440
flat angles P-C4'-P energy: -3.465
tors. eta vs tors. theta energy: -6.144
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -91.246743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.246743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.288980 (E_RNA)
where:
Base-Base interactions energy: -63.906
where: short stacking energy: -25.186
Base-Backbone interact. energy: -0.040
local terms energy: -27.343286
where:
bonds (distance) C4'-P energy: -6.876
bonds (distance) P-C4' energy: -5.448
flat angles C4'-P-C4' energy: -5.941
flat angles P-C4'-P energy: -1.142
tors. eta vs tors. theta energy: -7.936
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: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -86.927774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.927774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.953824 (E_RNA)
where:
Base-Base interactions energy: -61.120
where: short stacking energy: -26.242
Base-Backbone interact. energy: -0.012
local terms energy: -25.822253
where:
bonds (distance) C4'-P energy: -6.682
bonds (distance) P-C4' energy: -6.354
flat angles C4'-P-C4' energy: -8.679
flat angles P-C4'-P energy: 0.622
tors. eta vs tors. theta energy: -4.729
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: 81
Temperature: 1.350000
Total energy: -92.165378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.165378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.867170 (E_RNA)
where:
Base-Base interactions energy: -56.648
where: short stacking energy: -21.438
Base-Backbone interact. energy: -1.722
local terms energy: -34.497435
where:
bonds (distance) C4'-P energy: -7.658
bonds (distance) P-C4' energy: -8.538
flat angles C4'-P-C4' energy: -4.519
flat angles P-C4'-P energy: -5.837
tors. eta vs tors. theta energy: -7.945
Dist. restrs. and SS energy: 0.702 (S_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: 82
Temperature: 0.900000
Total energy: -110.313606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.313606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.313606 (E_RNA)
where:
Base-Base interactions energy: -72.301
where: short stacking energy: -28.711
Base-Backbone interact. energy: -2.267
local terms energy: -35.745560
where:
bonds (distance) C4'-P energy: -6.959
bonds (distance) P-C4' energy: -6.745
flat angles C4'-P-C4' energy: -6.227
flat angles P-C4'-P energy: -7.169
tors. eta vs tors. theta energy: -8.646
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -105.467759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.665415 (E_RNA)
where:
Base-Base interactions energy: -66.487
where: short stacking energy: -28.282
Base-Backbone interact. energy: -0.600
local terms energy: -38.578156
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -7.557
flat angles P-C4'-P energy: -5.365
tors. eta vs tors. theta energy: -8.356
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -104.894741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.894741 (E_RNA)
where:
Base-Base interactions energy: -72.089
where: short stacking energy: -30.716
Base-Backbone interact. energy: -0.529
local terms energy: -32.276166
where:
bonds (distance) C4'-P energy: -6.255
bonds (distance) P-C4' energy: -6.432
flat angles C4'-P-C4' energy: -4.715
flat angles P-C4'-P energy: -5.607
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: 4, replica: 6
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -102.493466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.493466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.597093 (E_RNA)
where:
Base-Base interactions energy: -67.915
where: short stacking energy: -28.266
Base-Backbone interact. energy: -1.450
local terms energy: -33.232066
where:
bonds (distance) C4'-P energy: -4.326
bonds (distance) P-C4' energy: -7.109
flat angles C4'-P-C4' energy: -6.525
flat angles P-C4'-P energy: -5.649
tors. eta vs tors. theta energy: -9.623
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: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -99.231524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.231524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.231524 (E_RNA)
where:
Base-Base interactions energy: -67.508
where: short stacking energy: -27.847
Base-Backbone interact. energy: -0.044
local terms energy: -31.679009
where:
bonds (distance) C4'-P energy: -8.466
bonds (distance) P-C4' energy: -5.339
flat angles C4'-P-C4' energy: -8.744
flat angles P-C4'-P energy: -2.133
tors. eta vs tors. theta energy: -6.997
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -100.823635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.823635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.894024 (E_RNA)
where:
Base-Base interactions energy: -71.168
where: short stacking energy: -26.835
Base-Backbone interact. energy: -0.629
local terms energy: -29.097431
where:
bonds (distance) C4'-P energy: -5.882
bonds (distance) P-C4' energy: -6.967
flat angles C4'-P-C4' energy: -7.718
flat angles P-C4'-P energy: -3.685
tors. eta vs tors. theta energy: -4.845
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: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -98.270972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.270972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.466703 (E_RNA)
where:
Base-Base interactions energy: -68.626
where: short stacking energy: -31.706
Base-Backbone interact. energy: -1.333
local terms energy: -28.507585
where:
bonds (distance) C4'-P energy: -5.705
bonds (distance) P-C4' energy: -5.578
flat angles C4'-P-C4' energy: -4.832
flat angles P-C4'-P energy: -4.675
tors. eta vs tors. theta energy: -7.718
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -98.420209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.426134 (E_RNA)
where:
Base-Base interactions energy: -66.282
where: short stacking energy: -31.468
Base-Backbone interact. energy: -0.231
local terms energy: -31.912737
where:
bonds (distance) C4'-P energy: -8.031
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -6.110
flat angles P-C4'-P energy: -3.282
tors. eta vs tors. theta energy: -5.641
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -91.053847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.053847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.054745 (E_RNA)
where:
Base-Base interactions energy: -68.290
where: short stacking energy: -28.598
Base-Backbone interact. energy: -0.887
local terms energy: -21.877991
where:
bonds (distance) C4'-P energy: -4.848
bonds (distance) P-C4' energy: 0.757
flat angles C4'-P-C4' energy: -2.767
flat angles P-C4'-P energy: -6.080
tors. eta vs tors. theta energy: -8.940
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: 3
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -87.474825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.474825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.535555 (E_RNA)
where:
Base-Base interactions energy: -55.000
where: short stacking energy: -22.057
Base-Backbone interact. energy: -0.048
local terms energy: -32.487014
where:
bonds (distance) C4'-P energy: -8.334
bonds (distance) P-C4' energy: -4.966
flat angles C4'-P-C4' energy: -6.777
flat angles P-C4'-P energy: -6.046
tors. eta vs tors. theta energy: -6.364
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: 10
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -108.052558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.118772 (E_RNA)
where:
Base-Base interactions energy: -72.927
where: short stacking energy: -31.911
Base-Backbone interact. energy: -0.000
local terms energy: -35.191709
where:
bonds (distance) C4'-P energy: -6.801
bonds (distance) P-C4' energy: -7.833
flat angles C4'-P-C4' energy: -7.167
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -7.816
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -107.487073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.487073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.493127 (E_RNA)
where:
Base-Base interactions energy: -69.215
where: short stacking energy: -27.127
Base-Backbone interact. energy: -0.072
local terms energy: -38.206107
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -9.081
flat angles C4'-P-C4' energy: -8.977
flat angles P-C4'-P energy: -4.066
tors. eta vs tors. theta energy: -7.642
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: 5
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -103.923532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.923532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.001339 (E_RNA)
where:
Base-Base interactions energy: -67.312
where: short stacking energy: -30.007
Base-Backbone interact. energy: -0.012
local terms energy: -36.676907
where:
bonds (distance) C4'-P energy: -8.283
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.627
flat angles P-C4'-P energy: -2.804
tors. eta vs tors. theta energy: -8.329
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: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -105.363870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.363870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.372287 (E_RNA)
where:
Base-Base interactions energy: -74.295
where: short stacking energy: -30.652
Base-Backbone interact. energy: -0.000
local terms energy: -31.076581
where:
bonds (distance) C4'-P energy: -3.539
bonds (distance) P-C4' energy: -9.595
flat angles C4'-P-C4' energy: -5.990
flat angles P-C4'-P energy: -2.852
tors. eta vs tors. theta energy: -9.101
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: 6
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -104.198048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.198048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.198048 (E_RNA)
where:
Base-Base interactions energy: -68.004
where: short stacking energy: -25.454
Base-Backbone interact. energy: -0.036
local terms energy: -36.157994
where:
bonds (distance) C4'-P energy: -6.611
bonds (distance) P-C4' energy: -7.168
flat angles C4'-P-C4' energy: -8.294
flat angles P-C4'-P energy: -6.766
tors. eta vs tors. theta energy: -7.320
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -100.479080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.480542 (E_RNA)
where:
Base-Base interactions energy: -69.744
where: short stacking energy: -27.815
Base-Backbone interact. energy: 1.415
local terms energy: -32.152046
where:
bonds (distance) C4'-P energy: -6.496
bonds (distance) P-C4' energy: -7.227
flat angles C4'-P-C4' energy: -7.357
flat angles P-C4'-P energy: -4.128
tors. eta vs tors. theta energy: -6.945
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: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -99.962035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.963119 (E_RNA)
where:
Base-Base interactions energy: -71.175
where: short stacking energy: -25.171
Base-Backbone interact. energy: -0.029
local terms energy: -28.759452
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -5.156
flat angles P-C4'-P energy: -0.096
tors. eta vs tors. theta energy: -6.161
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: 1
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -97.189117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.189117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.230240 (E_RNA)
where:
Base-Base interactions energy: -62.631
where: short stacking energy: -23.358
Base-Backbone interact. energy: -0.940
local terms energy: -33.658812
where:
bonds (distance) C4'-P energy: -7.236
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -7.149
flat angles P-C4'-P energy: -3.719
tors. eta vs tors. theta energy: -6.659
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: 2
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -93.850676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.850676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.039759 (E_RNA)
where:
Base-Base interactions energy: -61.867
where: short stacking energy: -21.240
Base-Backbone interact. energy: -0.920
local terms energy: -31.252602
where:
bonds (distance) C4'-P energy: -6.843
bonds (distance) P-C4' energy: -7.553
flat angles C4'-P-C4' energy: -4.554
flat angles P-C4'-P energy: -6.525
tors. eta vs tors. theta energy: -5.778
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -96.821464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.821464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.840513 (E_RNA)
where:
Base-Base interactions energy: -67.266
where: short stacking energy: -26.422
Base-Backbone interact. energy: -0.712
local terms energy: -28.862933
where:
bonds (distance) C4'-P energy: -7.029
bonds (distance) P-C4' energy: -7.653
flat angles C4'-P-C4' energy: -6.894
flat angles P-C4'-P energy: -3.245
tors. eta vs tors. theta energy: -4.041
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: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -106.426058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.426058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.426058 (E_RNA)
where:
Base-Base interactions energy: -71.510
where: short stacking energy: -27.322
Base-Backbone interact. energy: -0.592
local terms energy: -34.324033
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -7.714
flat angles C4'-P-C4' energy: -8.221
flat angles P-C4'-P energy: -3.958
tors. eta vs tors. theta energy: -5.812
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -106.153415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.153415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.156986 (E_RNA)
where:
Base-Base interactions energy: -67.024
where: short stacking energy: -27.267
Base-Backbone interact. energy: -0.118
local terms energy: -39.015568
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -9.084
flat angles C4'-P-C4' energy: -8.339
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -7.717
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -106.000563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.000563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.023904 (E_RNA)
where:
Base-Base interactions energy: -66.979
where: short stacking energy: -27.042
Base-Backbone interact. energy: -0.013
local terms energy: -39.032128
where:
bonds (distance) C4'-P energy: -7.472
bonds (distance) P-C4' energy: -9.317
flat angles C4'-P-C4' energy: -7.533
flat angles P-C4'-P energy: -5.965
tors. eta vs tors. theta energy: -8.745
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: 5
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -104.832399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.893268 (E_RNA)
where:
Base-Base interactions energy: -70.436
where: short stacking energy: -31.438
Base-Backbone interact. energy: -0.917
local terms energy: -33.540666
where:
bonds (distance) C4'-P energy: -4.827
bonds (distance) P-C4' energy: -8.386
flat angles C4'-P-C4' energy: -5.293
flat angles P-C4'-P energy: -5.676
tors. eta vs tors. theta energy: -9.359
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: 5, replica: 9
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -101.017538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.017538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.017538 (E_RNA)
where:
Base-Base interactions energy: -68.132
where: short stacking energy: -26.453
Base-Backbone interact. energy: -0.180
local terms energy: -32.706234
where:
bonds (distance) C4'-P energy: -6.975
bonds (distance) P-C4' energy: -8.094
flat angles C4'-P-C4' energy: -6.902
flat angles P-C4'-P energy: -4.449
tors. eta vs tors. theta energy: -6.287
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -97.071171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.071171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.185204 (E_RNA)
where:
Base-Base interactions energy: -64.228
where: short stacking energy: -27.882
Base-Backbone interact. energy: -0.448
local terms energy: -32.508940
where:
bonds (distance) C4'-P energy: -6.764
bonds (distance) P-C4' energy: -5.258
flat angles C4'-P-C4' energy: -8.322
flat angles P-C4'-P energy: -4.763
tors. eta vs tors. theta energy: -7.402
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: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -100.882860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.882860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.934888 (E_RNA)
where:
Base-Base interactions energy: -64.663
where: short stacking energy: -25.310
Base-Backbone interact. energy: -0.780
local terms energy: -35.491478
where:
bonds (distance) C4'-P energy: -7.986
bonds (distance) P-C4' energy: -6.849
flat angles C4'-P-C4' energy: -6.866
flat angles P-C4'-P energy: -5.966
tors. eta vs tors. theta energy: -7.824
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -94.976129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.976129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.994374 (E_RNA)
where:
Base-Base interactions energy: -60.052
where: short stacking energy: -28.066
Base-Backbone interact. energy: -0.006
local terms energy: -34.935945
where:
bonds (distance) C4'-P energy: -8.387
bonds (distance) P-C4' energy: -8.876
flat angles C4'-P-C4' energy: -7.593
flat angles P-C4'-P energy: -4.775
tors. eta vs tors. theta energy: -5.305
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: 3
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -93.673085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.673085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.673085 (E_RNA)
where:
Base-Base interactions energy: -63.672
where: short stacking energy: -22.875
Base-Backbone interact. energy: -0.581
local terms energy: -29.419783
where:
bonds (distance) C4'-P energy: -6.478
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.506
flat angles P-C4'-P energy: -3.814
tors. eta vs tors. theta energy: -4.527
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -83.783936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.815128 (E_RNA)
where:
Base-Base interactions energy: -59.376
where: short stacking energy: -22.849
Base-Backbone interact. energy: -0.138
local terms energy: -24.301259
where:
bonds (distance) C4'-P energy: -7.560
bonds (distance) P-C4' energy: -4.797
flat angles C4'-P-C4' energy: -6.014
flat angles P-C4'-P energy: -3.339
tors. eta vs tors. theta energy: -2.592
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -106.464327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.516305 (E_RNA)
where:
Base-Base interactions energy: -71.657
where: short stacking energy: -30.410
Base-Backbone interact. energy: -0.664
local terms energy: -34.195288
where:
bonds (distance) C4'-P energy: -6.947
bonds (distance) P-C4' energy: -8.861
flat angles C4'-P-C4' energy: -4.926
flat angles P-C4'-P energy: -5.853
tors. eta vs tors. theta energy: -7.608
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -108.033874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.033874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.058200 (E_RNA)
where:
Base-Base interactions energy: -68.967
where: short stacking energy: -31.763
Base-Backbone interact. energy: -0.725
local terms energy: -38.366627
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -6.806
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -8.235
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -107.843281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.843281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.843281 (E_RNA)
where:
Base-Base interactions energy: -71.861
where: short stacking energy: -29.201
Base-Backbone interact. energy: -0.074
local terms energy: -35.908236
where:
bonds (distance) C4'-P energy: -7.596
bonds (distance) P-C4' energy: -8.051
flat angles C4'-P-C4' energy: -4.794
flat angles P-C4'-P energy: -5.464
tors. eta vs tors. theta energy: -10.003
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: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -100.221822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.221822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.221822 (E_RNA)
where:
Base-Base interactions energy: -66.344
where: short stacking energy: -24.312
Base-Backbone interact. energy: -0.836
local terms energy: -33.042136
where:
bonds (distance) C4'-P energy: -4.563
bonds (distance) P-C4' energy: -8.510
flat angles C4'-P-C4' energy: -8.043
flat angles P-C4'-P energy: -5.556
tors. eta vs tors. theta energy: -6.369
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -99.144755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.144755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.161897 (E_RNA)
where:
Base-Base interactions energy: -71.007
where: short stacking energy: -28.346
Base-Backbone interact. energy: -0.057
local terms energy: -28.097386
where:
bonds (distance) C4'-P energy: -6.073
bonds (distance) P-C4' energy: -7.376
flat angles C4'-P-C4' energy: -4.502
flat angles P-C4'-P energy: -3.444
tors. eta vs tors. theta energy: -6.702
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: 1
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -104.266008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.266008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.272634 (E_RNA)
where:
Base-Base interactions energy: -67.812
where: short stacking energy: -25.672
Base-Backbone interact. energy: -0.554
local terms energy: -35.906945
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -7.070
flat angles C4'-P-C4' energy: -8.372
flat angles P-C4'-P energy: -4.936
tors. eta vs tors. theta energy: -8.031
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: 85
Temperature: 1.200000
Total energy: -101.733857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.733857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.733857 (E_RNA)
where:
Base-Base interactions energy: -66.891
where: short stacking energy: -24.042
Base-Backbone interact. energy: -0.005
local terms energy: -34.837872
where:
bonds (distance) C4'-P energy: -5.261
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -6.734
flat angles P-C4'-P energy: -5.245
tors. eta vs tors. theta energy: -8.250
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -87.860357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.865443 (E_RNA)
where:
Base-Base interactions energy: -58.878
where: short stacking energy: -24.896
Base-Backbone interact. energy: -0.265
local terms energy: -28.722043
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -6.818
flat angles C4'-P-C4' energy: -7.644
flat angles P-C4'-P energy: -2.128
tors. eta vs tors. theta energy: -4.830
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -92.225456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.225456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.226504 (E_RNA)
where:
Base-Base interactions energy: -62.380
where: short stacking energy: -24.907
Base-Backbone interact. energy: -0.270
local terms energy: -29.577257
where:
bonds (distance) C4'-P energy: -3.034
bonds (distance) P-C4' energy: -6.858
flat angles C4'-P-C4' energy: -6.329
flat angles P-C4'-P energy: -6.148
tors. eta vs tors. theta energy: -7.208
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: 2
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -92.491550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.491550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.602972 (E_RNA)
where:
Base-Base interactions energy: -63.492
where: short stacking energy: -23.855
Base-Backbone interact. energy: 1.935
local terms energy: -31.046376
where:
bonds (distance) C4'-P energy: -6.416
bonds (distance) P-C4' energy: -7.573
flat angles C4'-P-C4' energy: -7.328
flat angles P-C4'-P energy: -3.952
tors. eta vs tors. theta energy: -5.777
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -111.519630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.519630 (E_RNA)
where:
Base-Base interactions energy: -71.425
where: short stacking energy: -28.463
Base-Backbone interact. energy: -0.008
local terms energy: -40.086581
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -7.217
flat angles P-C4'-P energy: -5.335
tors. eta vs tors. theta energy: -9.631
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -104.778825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.778825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.778825 (E_RNA)
where:
Base-Base interactions energy: -67.652
where: short stacking energy: -25.630
Base-Backbone interact. energy: -0.245
local terms energy: -36.881488
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -8.651
flat angles P-C4'-P energy: -4.900
tors. eta vs tors. theta energy: -6.372
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -107.338037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.338037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.376711 (E_RNA)
where:
Base-Base interactions energy: -69.724
where: short stacking energy: -28.543
Base-Backbone interact. energy: -0.886
local terms energy: -36.767506
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -6.483
flat angles C4'-P-C4' energy: -6.351
flat angles P-C4'-P energy: -6.695
tors. eta vs tors. theta energy: -8.888
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: 4, replica: 10
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -104.578835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.578835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.578835 (E_RNA)
where:
Base-Base interactions energy: -71.619
where: short stacking energy: -29.011
Base-Backbone interact. energy: -0.002
local terms energy: -32.958119
where:
bonds (distance) C4'-P energy: -8.350
bonds (distance) P-C4' energy: -7.988
flat angles C4'-P-C4' energy: -7.845
flat angles P-C4'-P energy: -3.475
tors. eta vs tors. theta energy: -5.300
Dist. restrs. and SS energy: 0.000 (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: 86
Temperature: 1.100000
Total energy: -104.678508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.678508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.678508 (E_RNA)
where:
Base-Base interactions energy: -72.261
where: short stacking energy: -29.908
Base-Backbone interact. energy: -1.594
local terms energy: -30.823274
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -6.385
flat angles C4'-P-C4' energy: -3.729
flat angles P-C4'-P energy: -4.188
tors. eta vs tors. theta energy: -9.244
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -91.246853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.246853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.246853 (E_RNA)
where:
Base-Base interactions energy: -55.130
where: short stacking energy: -19.132
Base-Backbone interact. energy: -0.711
local terms energy: -35.405506
where:
bonds (distance) C4'-P energy: -7.792
bonds (distance) P-C4' energy: -6.247
flat angles C4'-P-C4' energy: -7.879
flat angles P-C4'-P energy: -7.027
tors. eta vs tors. theta energy: -6.460
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -99.034473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.034473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.199071 (E_RNA)
where:
Base-Base interactions energy: -64.254
where: short stacking energy: -26.704
Base-Backbone interact. energy: -0.889
local terms energy: -34.055980
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -9.292
flat angles C4'-P-C4' energy: -4.543
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: -6.760
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -91.678820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.678820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.728926 (E_RNA)
where:
Base-Base interactions energy: -58.907
where: short stacking energy: -26.949
Base-Backbone interact. energy: -0.046
local terms energy: -32.775773
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -6.873
flat angles C4'-P-C4' energy: -6.788
flat angles P-C4'-P energy: -5.437
tors. eta vs tors. theta energy: -6.445
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -93.837535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.837535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.871197 (E_RNA)
where:
Base-Base interactions energy: -59.676
where: short stacking energy: -19.717
Base-Backbone interact. energy: -0.100
local terms energy: -34.095050
where:
bonds (distance) C4'-P energy: -8.118
bonds (distance) P-C4' energy: -9.042
flat angles C4'-P-C4' energy: -6.430
flat angles P-C4'-P energy: -4.322
tors. eta vs tors. theta energy: -6.183
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: 2
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -79.012949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.012949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.528260 (E_RNA)
where:
Base-Base interactions energy: -51.198
where: short stacking energy: -21.561
Base-Backbone interact. energy: -0.077
local terms energy: -28.253164
where:
bonds (distance) C4'-P energy: -8.102
bonds (distance) P-C4' energy: -8.312
flat angles C4'-P-C4' energy: -6.966
flat angles P-C4'-P energy: -3.517
tors. eta vs tors. theta energy: -1.357
Dist. restrs. and SS energy: 0.515 (S_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: 87
Temperature: 0.900000
Total energy: -107.709693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.718087 (E_RNA)
where:
Base-Base interactions energy: -69.660
where: short stacking energy: -31.249
Base-Backbone interact. energy: -1.915
local terms energy: -36.142999
where:
bonds (distance) C4'-P energy: -7.294
bonds (distance) P-C4' energy: -8.650
flat angles C4'-P-C4' energy: -6.652
flat angles P-C4'-P energy: -4.793
tors. eta vs tors. theta energy: -8.754
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -107.967306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.967306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.022653 (E_RNA)
where:
Base-Base interactions energy: -71.695
where: short stacking energy: -29.867
Base-Backbone interact. energy: -1.572
local terms energy: -34.755224
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -8.017
flat angles C4'-P-C4' energy: -5.761
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -6.012
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: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -103.822925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.822925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.985084 (E_RNA)
where:
Base-Base interactions energy: -68.919
where: short stacking energy: -26.939
Base-Backbone interact. energy: -1.629
local terms energy: -33.437739
where:
bonds (distance) C4'-P energy: -4.371
bonds (distance) P-C4' energy: -8.855
flat angles C4'-P-C4' energy: -7.035
flat angles P-C4'-P energy: -5.872
tors. eta vs tors. theta energy: -7.305
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: 4, replica: 10
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -101.593410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.593410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.694786 (E_RNA)
where:
Base-Base interactions energy: -68.010
where: short stacking energy: -28.476
Base-Backbone interact. energy: -1.342
local terms energy: -32.343000
where:
bonds (distance) C4'-P energy: -7.679
bonds (distance) P-C4' energy: -6.839
flat angles C4'-P-C4' energy: -5.301
flat angles P-C4'-P energy: -6.350
tors. eta vs tors. theta energy: -6.173
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: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -99.002178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.002178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.006983 (E_RNA)
where:
Base-Base interactions energy: -68.631
where: short stacking energy: -21.255
Base-Backbone interact. energy: -0.001
local terms energy: -30.375071
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -7.361
flat angles C4'-P-C4' energy: -6.494
flat angles P-C4'-P energy: -3.190
tors. eta vs tors. theta energy: -5.565
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -104.374878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.374878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.374878 (E_RNA)
where:
Base-Base interactions energy: -70.318
where: short stacking energy: -31.727
Base-Backbone interact. energy: -0.887
local terms energy: -33.170289
where:
bonds (distance) C4'-P energy: -6.454
bonds (distance) P-C4' energy: -5.973
flat angles C4'-P-C4' energy: -8.160
flat angles P-C4'-P energy: -5.589
tors. eta vs tors. theta energy: -6.994
Dist. restrs. and SS energy: 0.000 (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: 87
Temperature: 1.200000
Total energy: -95.147379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.147379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.238271 (E_RNA)
where:
Base-Base interactions energy: -62.145
where: short stacking energy: -28.625
Base-Backbone interact. energy: -0.170
local terms energy: -32.923245
where:
bonds (distance) C4'-P energy: -6.453
bonds (distance) P-C4' energy: -7.104
flat angles C4'-P-C4' energy: -7.384
flat angles P-C4'-P energy: -4.627
tors. eta vs tors. theta energy: -7.356
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -97.158883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.158883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.158883 (E_RNA)
where:
Base-Base interactions energy: -68.132
where: short stacking energy: -29.749
Base-Backbone interact. energy: -0.660
local terms energy: -28.366588
where:
bonds (distance) C4'-P energy: -4.604
bonds (distance) P-C4' energy: -3.257
flat angles C4'-P-C4' energy: -7.705
flat angles P-C4'-P energy: -4.237
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -93.726603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.726603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.726603 (E_RNA)
where:
Base-Base interactions energy: -63.059
where: short stacking energy: -26.379
Base-Backbone interact. energy: -0.623
local terms energy: -30.044747
where:
bonds (distance) C4'-P energy: -6.488
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -5.703
flat angles P-C4'-P energy: -4.613
tors. eta vs tors. theta energy: -4.579
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -84.180305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.180305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.249027 (E_RNA)
where:
Base-Base interactions energy: -58.038
where: short stacking energy: -20.635
Base-Backbone interact. energy: -0.017
local terms energy: -26.194387
where:
bonds (distance) C4'-P energy: -4.827
bonds (distance) P-C4' energy: -8.644
flat angles C4'-P-C4' energy: -8.303
flat angles P-C4'-P energy: -2.539
tors. eta vs tors. theta energy: -1.882
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -110.166530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.166530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.183661 (E_RNA)
where:
Base-Base interactions energy: -72.629
where: short stacking energy: -31.542
Base-Backbone interact. energy: -0.263
local terms energy: -37.291089
where:
bonds (distance) C4'-P energy: -5.936
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -8.534
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: -9.141
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: 9
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -105.277518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.277518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.277518 (E_RNA)
where:
Base-Base interactions energy: -71.985
where: short stacking energy: -30.687
Base-Backbone interact. energy: -0.606
local terms energy: -32.686663
where:
bonds (distance) C4'-P energy: -7.600
bonds (distance) P-C4' energy: -5.901
flat angles C4'-P-C4' energy: -6.273
flat angles P-C4'-P energy: -6.739
tors. eta vs tors. theta energy: -6.174
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -104.495372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.495372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.711295 (E_RNA)
where:
Base-Base interactions energy: -66.445
where: short stacking energy: -31.414
Base-Backbone interact. energy: -1.460
local terms energy: -36.805675
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -6.089
flat angles P-C4'-P energy: -7.306
tors. eta vs tors. theta energy: -6.141
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -105.848659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.848659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.890000 (E_RNA)
where:
Base-Base interactions energy: -67.452
where: short stacking energy: -28.401
Base-Backbone interact. energy: -1.802
local terms energy: -36.636258
where:
bonds (distance) C4'-P energy: -8.797
bonds (distance) P-C4' energy: -8.805
flat angles C4'-P-C4' energy: -7.222
flat angles P-C4'-P energy: -4.563
tors. eta vs tors. theta energy: -7.250
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: 3
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -102.786779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.786779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.810801 (E_RNA)
where:
Base-Base interactions energy: -70.725
where: short stacking energy: -26.975
Base-Backbone interact. energy: -0.062
local terms energy: -32.023728
where:
bonds (distance) C4'-P energy: -6.897
bonds (distance) P-C4' energy: -8.837
flat angles C4'-P-C4' energy: -4.494
flat angles P-C4'-P energy: -4.709
tors. eta vs tors. theta energy: -7.087
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: 1
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -101.184377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.184377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.277776 (E_RNA)
where:
Base-Base interactions energy: -68.823
where: short stacking energy: -29.313
Base-Backbone interact. energy: -1.124
local terms energy: -31.330884
where:
bonds (distance) C4'-P energy: -5.915
bonds (distance) P-C4' energy: -3.362
flat angles C4'-P-C4' energy: -5.685
flat angles P-C4'-P energy: -7.745
tors. eta vs tors. theta energy: -8.624
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: 5
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -97.294308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.294308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.404977 (E_RNA)
where:
Base-Base interactions energy: -67.887
where: short stacking energy: -29.701
Base-Backbone interact. energy: -0.004
local terms energy: -29.514088
where:
bonds (distance) C4'-P energy: -5.841
bonds (distance) P-C4' energy: -8.898
flat angles C4'-P-C4' energy: -7.590
flat angles P-C4'-P energy: -1.868
tors. eta vs tors. theta energy: -5.317
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -100.709469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.709469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.921590 (E_RNA)
where:
Base-Base interactions energy: -66.563
where: short stacking energy: -29.060
Base-Backbone interact. energy: -1.205
local terms energy: -33.153818
where:
bonds (distance) C4'-P energy: -4.653
bonds (distance) P-C4' energy: -8.193
flat angles C4'-P-C4' energy: -6.791
flat angles P-C4'-P energy: -5.909
tors. eta vs tors. theta energy: -7.608
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: 9, replica: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -94.520553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.520553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.702624 (E_RNA)
where:
Base-Base interactions energy: -64.231
where: short stacking energy: -28.136
Base-Backbone interact. energy: -0.211
local terms energy: -30.260730
where:
bonds (distance) C4'-P energy: -7.311
bonds (distance) P-C4' energy: -5.516
flat angles C4'-P-C4' energy: -4.257
flat angles P-C4'-P energy: -5.629
tors. eta vs tors. theta energy: -7.547
Dist. restrs. and SS energy: 0.182 (S_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: 88
Temperature: 1.350000
Total energy: -96.142050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.142050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.142050 (E_RNA)
where:
Base-Base interactions energy: -65.908
where: short stacking energy: -25.756
Base-Backbone interact. energy: -0.892
local terms energy: -29.341893
where:
bonds (distance) C4'-P energy: -7.145
bonds (distance) P-C4' energy: -3.959
flat angles C4'-P-C4' energy: -5.553
flat angles P-C4'-P energy: -4.893
tors. eta vs tors. theta energy: -7.792
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -108.869112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.869112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.893357 (E_RNA)
where:
Base-Base interactions energy: -71.088
where: short stacking energy: -27.716
Base-Backbone interact. energy: -1.500
local terms energy: -36.305504
where:
bonds (distance) C4'-P energy: -8.399
bonds (distance) P-C4' energy: -8.778
flat angles C4'-P-C4' energy: -7.812
flat angles P-C4'-P energy: -3.330
tors. eta vs tors. theta energy: -7.987
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: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -112.415354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.415354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.415354 (E_RNA)
where:
Base-Base interactions energy: -76.894
where: short stacking energy: -33.327
Base-Backbone interact. energy: -1.344
local terms energy: -34.177379
where:
bonds (distance) C4'-P energy: -8.681
bonds (distance) P-C4' energy: -7.689
flat angles C4'-P-C4' energy: -8.252
flat angles P-C4'-P energy: -5.276
tors. eta vs tors. theta energy: -4.279
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -104.615207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.615207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.615207 (E_RNA)
where:
Base-Base interactions energy: -68.065
where: short stacking energy: -27.040
Base-Backbone interact. energy: -0.022
local terms energy: -36.528742
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -8.806
flat angles C4'-P-C4' energy: -5.919
flat angles P-C4'-P energy: -5.664
tors. eta vs tors. theta energy: -7.584
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: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -102.243098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.243098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.375137 (E_RNA)
where:
Base-Base interactions energy: -69.880
where: short stacking energy: -28.531
Base-Backbone interact. energy: -0.770
local terms energy: -31.724570
where:
bonds (distance) C4'-P energy: -6.619
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -4.870
flat angles P-C4'-P energy: -5.785
tors. eta vs tors. theta energy: -6.734
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -102.220870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.220870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.257103 (E_RNA)
where:
Base-Base interactions energy: -66.985
where: short stacking energy: -25.726
Base-Backbone interact. energy: -0.709
local terms energy: -34.562361
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.854
flat angles C4'-P-C4' energy: -6.301
flat angles P-C4'-P energy: -7.047
tors. eta vs tors. theta energy: -5.772
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -102.932327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.932327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.952977 (E_RNA)
where:
Base-Base interactions energy: -64.436
where: short stacking energy: -27.316
Base-Backbone interact. energy: -0.012
local terms energy: -38.505184
where:
bonds (distance) C4'-P energy: -8.673
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -7.888
flat angles P-C4'-P energy: -4.123
tors. eta vs tors. theta energy: -9.157
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: 89
Temperature: 1.200000
Total energy: -97.360661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.360661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.391172 (E_RNA)
where:
Base-Base interactions energy: -60.935
where: short stacking energy: -22.115
Base-Backbone interact. energy: -0.040
local terms energy: -36.417017
where:
bonds (distance) C4'-P energy: -7.480
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -6.494
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -6.883
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: 89
Temperature: 1.250000
Total energy: -97.465045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.465045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.669593 (E_RNA)
where:
Base-Base interactions energy: -61.800
where: short stacking energy: -33.607
Base-Backbone interact. energy: -0.004
local terms energy: -35.865361
where:
bonds (distance) C4'-P energy: -7.606
bonds (distance) P-C4' energy: -7.302
flat angles C4'-P-C4' energy: -7.726
flat angles P-C4'-P energy: -6.309
tors. eta vs tors. theta energy: -6.924
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -90.285563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.285563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.408456 (E_RNA)
where:
Base-Base interactions energy: -60.761
where: short stacking energy: -22.503
Base-Backbone interact. energy: -0.010
local terms energy: -29.638060
where:
bonds (distance) C4'-P energy: -4.915
bonds (distance) P-C4' energy: -7.051
flat angles C4'-P-C4' energy: -8.357
flat angles P-C4'-P energy: -5.175
tors. eta vs tors. theta energy: -4.141
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -93.922038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.922038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.120947 (E_RNA)
where:
Base-Base interactions energy: -59.835
where: short stacking energy: -22.367
Base-Backbone interact. energy: -0.612
local terms energy: -33.673431
where:
bonds (distance) C4'-P energy: -5.066
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.671
flat angles P-C4'-P energy: -7.194
tors. eta vs tors. theta energy: -6.398
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -110.663662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.663662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.663662 (E_RNA)
where:
Base-Base interactions energy: -71.455
where: short stacking energy: -29.340
Base-Backbone interact. energy: -1.066
local terms energy: -38.142584
where:
bonds (distance) C4'-P energy: -7.948
bonds (distance) P-C4' energy: -8.615
flat angles C4'-P-C4' energy: -8.129
flat angles P-C4'-P energy: -6.213
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: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -110.046166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.046166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.057024 (E_RNA)
where:
Base-Base interactions energy: -71.130
where: short stacking energy: -29.519
Base-Backbone interact. energy: -0.216
local terms energy: -38.711766
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -9.575
flat angles C4'-P-C4' energy: -7.128
flat angles P-C4'-P energy: -5.723
tors. eta vs tors. theta energy: -7.961
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: 3
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -106.619084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.619084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.658387 (E_RNA)
where:
Base-Base interactions energy: -64.554
where: short stacking energy: -28.638
Base-Backbone interact. energy: -1.760
local terms energy: -40.344288
where:
bonds (distance) C4'-P energy: -8.094
bonds (distance) P-C4' energy: -9.585
flat angles C4'-P-C4' energy: -7.760
flat angles P-C4'-P energy: -6.052
tors. eta vs tors. theta energy: -8.853
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: 4, replica: 9
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -100.938127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.938127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.938127 (E_RNA)
where:
Base-Base interactions energy: -66.697
where: short stacking energy: -24.427
Base-Backbone interact. energy: -0.224
local terms energy: -34.017194
where:
bonds (distance) C4'-P energy: -7.526
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -6.693
flat angles P-C4'-P energy: -4.819
tors. eta vs tors. theta energy: -6.317
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -100.441081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.441081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.708497 (E_RNA)
where:
Base-Base interactions energy: -62.981
where: short stacking energy: -25.330
Base-Backbone interact. energy: -0.631
local terms energy: -37.096847
where:
bonds (distance) C4'-P energy: -8.325
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.022
flat angles P-C4'-P energy: -6.813
tors. eta vs tors. theta energy: -6.533
Dist. restrs. and SS energy: 0.267 (S_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: -104.626127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.626127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.735674 (E_RNA)
where:
Base-Base interactions energy: -64.239
where: short stacking energy: -26.581
Base-Backbone interact. energy: -1.661
local terms energy: -38.835055
where:
bonds (distance) C4'-P energy: -8.023
bonds (distance) P-C4' energy: -9.320
flat angles C4'-P-C4' energy: -8.657
flat angles P-C4'-P energy: -6.924
tors. eta vs tors. theta energy: -5.911
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: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -97.665963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.665963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.665963 (E_RNA)
where:
Base-Base interactions energy: -66.428
where: short stacking energy: -26.698
Base-Backbone interact. energy: -0.343
local terms energy: -30.894607
where:
bonds (distance) C4'-P energy: -5.633
bonds (distance) P-C4' energy: -6.385
flat angles C4'-P-C4' energy: -7.925
flat angles P-C4'-P energy: -4.658
tors. eta vs tors. theta energy: -6.293
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -96.724261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.724261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.729544 (E_RNA)
where:
Base-Base interactions energy: -63.820
where: short stacking energy: -23.555
Base-Backbone interact. energy: -0.098
local terms energy: -32.811663
where:
bonds (distance) C4'-P energy: -7.523
bonds (distance) P-C4' energy: -8.178
flat angles C4'-P-C4' energy: -8.452
flat angles P-C4'-P energy: -4.176
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -97.534630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.534630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.563336 (E_RNA)
where:
Base-Base interactions energy: -64.872
where: short stacking energy: -31.996
Base-Backbone interact. energy: -0.000
local terms energy: -32.691417
where:
bonds (distance) C4'-P energy: -3.945
bonds (distance) P-C4' energy: -7.477
flat angles C4'-P-C4' energy: -7.988
flat angles P-C4'-P energy: -4.462
tors. eta vs tors. theta energy: -8.819
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -89.120908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.120908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.737485 (E_RNA)
where:
Base-Base interactions energy: -57.525
where: short stacking energy: -20.388
Base-Backbone interact. energy: -1.297
local terms energy: -30.915770
where:
bonds (distance) C4'-P energy: -3.668
bonds (distance) P-C4' energy: -8.573
flat angles C4'-P-C4' energy: -6.650
flat angles P-C4'-P energy: -5.679
tors. eta vs tors. theta energy: -6.347
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -105.861845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.861845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.861845 (E_RNA)
where:
Base-Base interactions energy: -70.299
where: short stacking energy: -28.992
Base-Backbone interact. energy: -0.762
local terms energy: -34.800505
where:
bonds (distance) C4'-P energy: -8.921
bonds (distance) P-C4' energy: -8.851
flat angles C4'-P-C4' energy: -6.726
flat angles P-C4'-P energy: -4.638
tors. eta vs tors. theta energy: -5.664
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -110.311567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.311567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.342814 (E_RNA)
where:
Base-Base interactions energy: -71.198
where: short stacking energy: -31.390
Base-Backbone interact. energy: -0.818
local terms energy: -38.326752
where:
bonds (distance) C4'-P energy: -7.811
bonds (distance) P-C4' energy: -7.597
flat angles C4'-P-C4' energy: -8.157
flat angles P-C4'-P energy: -5.334
tors. eta vs tors. theta energy: -9.428
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: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -109.189036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.189036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.211503 (E_RNA)
where:
Base-Base interactions energy: -69.920
where: short stacking energy: -27.506
Base-Backbone interact. energy: -2.229
local terms energy: -37.062539
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.540
flat angles P-C4'-P energy: -5.468
tors. eta vs tors. theta energy: -7.057
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -104.832253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.974132 (E_RNA)
where:
Base-Base interactions energy: -68.424
where: short stacking energy: -28.488
Base-Backbone interact. energy: -1.470
local terms energy: -35.079824
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -8.244
flat angles C4'-P-C4' energy: -7.323
flat angles P-C4'-P energy: -2.144
tors. eta vs tors. theta energy: -8.750
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -105.470556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.470556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.561502 (E_RNA)
where:
Base-Base interactions energy: -68.539
where: short stacking energy: -28.217
Base-Backbone interact. energy: -0.269
local terms energy: -36.753520
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -8.826
flat angles C4'-P-C4' energy: -6.445
flat angles P-C4'-P energy: -5.415
tors. eta vs tors. theta energy: -8.301
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -96.469434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.469434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.498913 (E_RNA)
where:
Base-Base interactions energy: -64.456
where: short stacking energy: -23.577
Base-Backbone interact. energy: -0.043
local terms energy: -31.999645
where:
bonds (distance) C4'-P energy: -7.278
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.156
flat angles P-C4'-P energy: -4.114
tors. eta vs tors. theta energy: -5.478
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: 7, replica: 8
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -93.228173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.228173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.245441 (E_RNA)
where:
Base-Base interactions energy: -59.816
where: short stacking energy: -22.653
Base-Backbone interact. energy: -0.848
local terms energy: -32.580650
where:
bonds (distance) C4'-P energy: -3.119
bonds (distance) P-C4' energy: -9.038
flat angles C4'-P-C4' energy: -6.887
flat angles P-C4'-P energy: -6.901
tors. eta vs tors. theta energy: -6.636
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -93.421059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.421059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.439761 (E_RNA)
where:
Base-Base interactions energy: -57.232
where: short stacking energy: -24.560
Base-Backbone interact. energy: -0.985
local terms energy: -35.222673
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -8.348
flat angles C4'-P-C4' energy: -6.539
flat angles P-C4'-P energy: -5.924
tors. eta vs tors. theta energy: -5.900
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: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -99.389466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.389466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.548198 (E_RNA)
where:
Base-Base interactions energy: -62.469
where: short stacking energy: -26.341
Base-Backbone interact. energy: -1.000
local terms energy: -36.079230
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -9.345
flat angles C4'-P-C4' energy: -5.952
flat angles P-C4'-P energy: -6.273
tors. eta vs tors. theta energy: -6.416
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: 10, replica: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -95.233046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.233046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.280739 (E_RNA)
where:
Base-Base interactions energy: -68.583
where: short stacking energy: -29.684
Base-Backbone interact. energy: -0.002
local terms energy: -26.695426
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -6.153
flat angles C4'-P-C4' energy: -5.752
flat angles P-C4'-P energy: -2.085
tors. eta vs tors. theta energy: -6.653
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -104.940015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.940015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.940015 (E_RNA)
where:
Base-Base interactions energy: -69.749
where: short stacking energy: -27.993
Base-Backbone interact. energy: -0.256
local terms energy: -34.934344
where:
bonds (distance) C4'-P energy: -7.211
bonds (distance) P-C4' energy: -8.168
flat angles C4'-P-C4' energy: -7.181
flat angles P-C4'-P energy: -6.136
tors. eta vs tors. theta energy: -6.238
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -105.803101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.803101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.853742 (E_RNA)
where:
Base-Base interactions energy: -68.397
where: short stacking energy: -26.074
Base-Backbone interact. energy: -0.589
local terms energy: -36.867441
where:
bonds (distance) C4'-P energy: -7.249
bonds (distance) P-C4' energy: -8.883
flat angles C4'-P-C4' energy: -6.665
flat angles P-C4'-P energy: -5.549
tors. eta vs tors. theta energy: -8.521
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: 9
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -108.721823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.721823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.721823 (E_RNA)
where:
Base-Base interactions energy: -67.973
where: short stacking energy: -27.486
Base-Backbone interact. energy: -1.926
local terms energy: -38.822930
where:
bonds (distance) C4'-P energy: -7.083
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -7.822
flat angles P-C4'-P energy: -6.515
tors. eta vs tors. theta energy: -8.054
Dist. restrs. and SS energy: -0.000 (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: 92
Temperature: 1.050000
Total energy: -97.580767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.580767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.580767 (E_RNA)
where:
Base-Base interactions energy: -66.529
where: short stacking energy: -26.524
Base-Backbone interact. energy: -0.095
local terms energy: -30.957121
where:
bonds (distance) C4'-P energy: -7.774
bonds (distance) P-C4' energy: -5.798
flat angles C4'-P-C4' energy: -8.980
flat angles P-C4'-P energy: -1.956
tors. eta vs tors. theta energy: -6.449
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -104.010254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.010254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.217745 (E_RNA)
where:
Base-Base interactions energy: -66.806
where: short stacking energy: -29.674
Base-Backbone interact. energy: -1.304
local terms energy: -36.107563
where:
bonds (distance) C4'-P energy: -8.582
bonds (distance) P-C4' energy: -5.544
flat angles C4'-P-C4' energy: -6.111
flat angles P-C4'-P energy: -7.556
tors. eta vs tors. theta energy: -8.316
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -95.265418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.265418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.319048 (E_RNA)
where:
Base-Base interactions energy: -65.143
where: short stacking energy: -25.242
Base-Backbone interact. energy: -0.547
local terms energy: -29.628579
where:
bonds (distance) C4'-P energy: -5.366
bonds (distance) P-C4' energy: -8.196
flat angles C4'-P-C4' energy: -6.215
flat angles P-C4'-P energy: -4.898
tors. eta vs tors. theta energy: -4.954
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -98.199925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.272634 (E_RNA)
where:
Base-Base interactions energy: -66.115
where: short stacking energy: -28.179
Base-Backbone interact. energy: -0.830
local terms energy: -31.328039
where:
bonds (distance) C4'-P energy: -5.556
bonds (distance) P-C4' energy: -5.115
flat angles C4'-P-C4' energy: -8.031
flat angles P-C4'-P energy: -5.819
tors. eta vs tors. theta energy: -6.807
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -98.387138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.387138 (E_RNA)
where:
Base-Base interactions energy: -65.763
where: short stacking energy: -27.535
Base-Backbone interact. energy: -0.001
local terms energy: -32.623554
where:
bonds (distance) C4'-P energy: -6.103
bonds (distance) P-C4' energy: -7.263
flat angles C4'-P-C4' energy: -7.735
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -7.321
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -95.879876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.879876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.940243 (E_RNA)
where:
Base-Base interactions energy: -64.446
where: short stacking energy: -28.181
Base-Backbone interact. energy: -0.004
local terms energy: -31.489882
where:
bonds (distance) C4'-P energy: -6.193
bonds (distance) P-C4' energy: -8.830
flat angles C4'-P-C4' energy: -4.279
flat angles P-C4'-P energy: -4.515
tors. eta vs tors. theta energy: -7.673
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: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -95.518745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.518745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.994200 (E_RNA)
where:
Base-Base interactions energy: -62.580
where: short stacking energy: -29.714
Base-Backbone interact. energy: -0.472
local terms energy: -32.942425
where:
bonds (distance) C4'-P energy: -7.348
bonds (distance) P-C4' energy: -8.253
flat angles C4'-P-C4' energy: -5.996
flat angles P-C4'-P energy: -5.058
tors. eta vs tors. theta energy: -6.288
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -107.966134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.966134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.267830 (E_RNA)
where:
Base-Base interactions energy: -73.093
where: short stacking energy: -29.810
Base-Backbone interact. energy: -0.898
local terms energy: -34.276828
where:
bonds (distance) C4'-P energy: -6.813
bonds (distance) P-C4' energy: -7.950
flat angles C4'-P-C4' energy: -6.825
flat angles P-C4'-P energy: -5.526
tors. eta vs tors. theta energy: -7.163
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -106.133303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.143735 (E_RNA)
where:
Base-Base interactions energy: -71.614
where: short stacking energy: -30.221
Base-Backbone interact. energy: -0.925
local terms energy: -33.604531
where:
bonds (distance) C4'-P energy: -7.108
bonds (distance) P-C4' energy: -5.703
flat angles C4'-P-C4' energy: -7.333
flat angles P-C4'-P energy: -5.269
tors. eta vs tors. theta energy: -8.191
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -105.719735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.719735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.719735 (E_RNA)
where:
Base-Base interactions energy: -69.459
where: short stacking energy: -27.366
Base-Backbone interact. energy: -0.726
local terms energy: -35.535504
where:
bonds (distance) C4'-P energy: -7.013
bonds (distance) P-C4' energy: -7.358
flat angles C4'-P-C4' energy: -8.781
flat angles P-C4'-P energy: -6.975
tors. eta vs tors. theta energy: -5.409
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -102.155091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.155091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.202992 (E_RNA)
where:
Base-Base interactions energy: -66.419
where: short stacking energy: -25.845
Base-Backbone interact. energy: -0.441
local terms energy: -35.342909
where:
bonds (distance) C4'-P energy: -8.511
bonds (distance) P-C4' energy: -7.305
flat angles C4'-P-C4' energy: -7.226
flat angles P-C4'-P energy: -5.323
tors. eta vs tors. theta energy: -6.977
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -101.975585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.975585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.001922 (E_RNA)
where:
Base-Base interactions energy: -67.128
where: short stacking energy: -25.223
Base-Backbone interact. energy: -0.495
local terms energy: -34.378620
where:
bonds (distance) C4'-P energy: -5.871
bonds (distance) P-C4' energy: -9.109
flat angles C4'-P-C4' energy: -6.774
flat angles P-C4'-P energy: -4.071
tors. eta vs tors. theta energy: -8.554
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: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -94.586175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.586175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.680396 (E_RNA)
where:
Base-Base interactions energy: -62.591
where: short stacking energy: -27.233
Base-Backbone interact. energy: -0.015
local terms energy: -32.074797
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -7.739
flat angles C4'-P-C4' energy: -7.090
flat angles P-C4'-P energy: -4.739
tors. eta vs tors. theta energy: -3.950
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: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -103.262077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.353340 (E_RNA)
where:
Base-Base interactions energy: -68.006
where: short stacking energy: -27.498
Base-Backbone interact. energy: -1.848
local terms energy: -33.499667
where:
bonds (distance) C4'-P energy: -7.178
bonds (distance) P-C4' energy: -7.298
flat angles C4'-P-C4' energy: -6.243
flat angles P-C4'-P energy: -4.524
tors. eta vs tors. theta energy: -8.257
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -97.036915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.036915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.166802 (E_RNA)
where:
Base-Base interactions energy: -63.147
where: short stacking energy: -27.809
Base-Backbone interact. energy: -0.507
local terms energy: -33.512268
where:
bonds (distance) C4'-P energy: -7.696
bonds (distance) P-C4' energy: -6.429
flat angles C4'-P-C4' energy: -6.318
flat angles P-C4'-P energy: -4.510
tors. eta vs tors. theta energy: -8.560
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -85.626878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.626878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.245222 (E_RNA)
where:
Base-Base interactions energy: -58.479
where: short stacking energy: -26.884
Base-Backbone interact. energy: -0.161
local terms energy: -27.604746
where:
bonds (distance) C4'-P energy: -6.019
bonds (distance) P-C4' energy: -9.059
flat angles C4'-P-C4' energy: -6.698
flat angles P-C4'-P energy: -2.872
tors. eta vs tors. theta energy: -2.956
Dist. restrs. and SS energy: 0.618 (S_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: 93
Temperature: 1.350000
Total energy: -90.182630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.182630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.454597 (E_RNA)
where:
Base-Base interactions energy: -61.947
where: short stacking energy: -25.883
Base-Backbone interact. energy: -0.526
local terms energy: -27.981622
where:
bonds (distance) C4'-P energy: -6.197
bonds (distance) P-C4' energy: -3.066
flat angles C4'-P-C4' energy: -8.439
flat angles P-C4'-P energy: -4.882
tors. eta vs tors. theta energy: -5.398
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: 1, replica: 9
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -107.865739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.865739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.865739 (E_RNA)
where:
Base-Base interactions energy: -71.496
where: short stacking energy: -28.846
Base-Backbone interact. energy: -0.192
local terms energy: -36.177713
where:
bonds (distance) C4'-P energy: -7.290
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.695
flat angles P-C4'-P energy: -4.175
tors. eta vs tors. theta energy: -8.693
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: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -106.668431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.668431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.692028 (E_RNA)
where:
Base-Base interactions energy: -72.836
where: short stacking energy: -32.190
Base-Backbone interact. energy: -0.430
local terms energy: -33.425829
where:
bonds (distance) C4'-P energy: -7.063
bonds (distance) P-C4' energy: -7.971
flat angles C4'-P-C4' energy: -5.842
flat angles P-C4'-P energy: -6.774
tors. eta vs tors. theta energy: -5.776
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -107.179176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.179176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.179176 (E_RNA)
where:
Base-Base interactions energy: -68.407
where: short stacking energy: -27.933
Base-Backbone interact. energy: -0.156
local terms energy: -38.616226
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -7.585
flat angles P-C4'-P energy: -6.731
tors. eta vs tors. theta energy: -7.101
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -102.831861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.831861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.895369 (E_RNA)
where:
Base-Base interactions energy: -66.672
where: short stacking energy: -29.586
Base-Backbone interact. energy: -0.008
local terms energy: -36.215939
where:
bonds (distance) C4'-P energy: -6.550
bonds (distance) P-C4' energy: -8.891
flat angles C4'-P-C4' energy: -8.216
flat angles P-C4'-P energy: -4.823
tors. eta vs tors. theta energy: -7.737
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: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -104.797468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.797468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.797468 (E_RNA)
where:
Base-Base interactions energy: -69.005
where: short stacking energy: -30.775
Base-Backbone interact. energy: -0.386
local terms energy: -35.406959
where:
bonds (distance) C4'-P energy: -6.138
bonds (distance) P-C4' energy: -8.848
flat angles C4'-P-C4' energy: -7.987
flat angles P-C4'-P energy: -4.444
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: 6, replica: 4
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -97.021844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.021844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.214325 (E_RNA)
where:
Base-Base interactions energy: -63.651
where: short stacking energy: -26.790
Base-Backbone interact. energy: -0.001
local terms energy: -33.562768
where:
bonds (distance) C4'-P energy: -7.390
bonds (distance) P-C4' energy: -9.553
flat angles C4'-P-C4' energy: -8.374
flat angles P-C4'-P energy: -4.381
tors. eta vs tors. theta energy: -3.864
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: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -100.685521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.685521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.727949 (E_RNA)
where:
Base-Base interactions energy: -66.912
where: short stacking energy: -27.310
Base-Backbone interact. energy: -0.036
local terms energy: -33.780601
where:
bonds (distance) C4'-P energy: -7.944
bonds (distance) P-C4' energy: -6.724
flat angles C4'-P-C4' energy: -7.676
flat angles P-C4'-P energy: -4.216
tors. eta vs tors. theta energy: -7.221
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: 5
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -100.275720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.328242 (E_RNA)
where:
Base-Base interactions energy: -63.486
where: short stacking energy: -23.592
Base-Backbone interact. energy: -1.338
local terms energy: -35.503861
where:
bonds (distance) C4'-P energy: -7.571
bonds (distance) P-C4' energy: -7.308
flat angles C4'-P-C4' energy: -6.297
flat angles P-C4'-P energy: -6.405
tors. eta vs tors. theta energy: -7.922
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -92.512580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.512580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.631685 (E_RNA)
where:
Base-Base interactions energy: -62.673
where: short stacking energy: -25.580
Base-Backbone interact. energy: -0.000
local terms energy: -29.958781
where:
bonds (distance) C4'-P energy: -5.713
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -6.370
flat angles P-C4'-P energy: -2.937
tors. eta vs tors. theta energy: -5.361
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: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -86.709700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.709700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.739071 (E_RNA)
where:
Base-Base interactions energy: -57.141
where: short stacking energy: -23.246
Base-Backbone interact. energy: -0.046
local terms energy: -29.551740
where:
bonds (distance) C4'-P energy: -6.354
bonds (distance) P-C4' energy: -6.415
flat angles C4'-P-C4' energy: -7.156
flat angles P-C4'-P energy: -3.006
tors. eta vs tors. theta energy: -6.621
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: 1, replica: 9
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -109.257717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.257717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.319642 (E_RNA)
where:
Base-Base interactions energy: -71.242
where: short stacking energy: -33.277
Base-Backbone interact. energy: -0.002
local terms energy: -38.075971
where:
bonds (distance) C4'-P energy: -9.161
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.850
flat angles P-C4'-P energy: -5.017
tors. eta vs tors. theta energy: -7.724
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: 2, replica: 2
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -110.695247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.695247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.695247 (E_RNA)
where:
Base-Base interactions energy: -72.482
where: short stacking energy: -30.924
Base-Backbone interact. energy: -1.306
local terms energy: -36.907147
where:
bonds (distance) C4'-P energy: -5.676
bonds (distance) P-C4' energy: -8.597
flat angles C4'-P-C4' energy: -8.836
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: -7.683
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -106.337385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.337385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.359498 (E_RNA)
where:
Base-Base interactions energy: -69.139
where: short stacking energy: -28.855
Base-Backbone interact. energy: -0.147
local terms energy: -37.073328
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -6.572
flat angles C4'-P-C4' energy: -8.143
flat angles P-C4'-P energy: -5.317
tors. eta vs tors. theta energy: -8.629
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: 4, replica: 6
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -103.711391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.711391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.711391 (E_RNA)
where:
Base-Base interactions energy: -69.147
where: short stacking energy: -28.229
Base-Backbone interact. energy: -0.910
local terms energy: -33.654657
where:
bonds (distance) C4'-P energy: -8.279
bonds (distance) P-C4' energy: -7.753
flat angles C4'-P-C4' energy: -8.196
flat angles P-C4'-P energy: -4.777
tors. eta vs tors. theta energy: -4.649
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -97.228032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.228032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.250906 (E_RNA)
where:
Base-Base interactions energy: -63.504
where: short stacking energy: -26.482
Base-Backbone interact. energy: -0.002
local terms energy: -33.745274
where:
bonds (distance) C4'-P energy: -6.363
bonds (distance) P-C4' energy: -6.840
flat angles C4'-P-C4' energy: -7.662
flat angles P-C4'-P energy: -4.925
tors. eta vs tors. theta energy: -7.955
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: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -98.225360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.225360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.342604 (E_RNA)
where:
Base-Base interactions energy: -64.087
where: short stacking energy: -26.852
Base-Backbone interact. energy: -1.139
local terms energy: -33.117257
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.932
flat angles C4'-P-C4' energy: -3.279
flat angles P-C4'-P energy: -5.252
tors. eta vs tors. theta energy: -8.151
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -95.100656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.100656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.117215 (E_RNA)
where:
Base-Base interactions energy: -65.590
where: short stacking energy: -24.452
Base-Backbone interact. energy: -1.130
local terms energy: -28.397673
where:
bonds (distance) C4'-P energy: -6.342
bonds (distance) P-C4' energy: -5.075
flat angles C4'-P-C4' energy: -7.881
flat angles P-C4'-P energy: -1.766
tors. eta vs tors. theta energy: -7.334
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -89.009905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.009905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.061434 (E_RNA)
where:
Base-Base interactions energy: -55.923
where: short stacking energy: -25.319
Base-Backbone interact. energy: -0.619
local terms energy: -32.518590
where:
bonds (distance) C4'-P energy: -6.855
bonds (distance) P-C4' energy: -6.560
flat angles C4'-P-C4' energy: -5.807
flat angles P-C4'-P energy: -6.906
tors. eta vs tors. theta energy: -6.390
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -89.428355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.428365 (E_RNA)
where:
Base-Base interactions energy: -61.430
where: short stacking energy: -24.887
Base-Backbone interact. energy: 0.316
local terms energy: -28.314272
where:
bonds (distance) C4'-P energy: -6.069
bonds (distance) P-C4' energy: -8.633
flat angles C4'-P-C4' energy: -4.346
flat angles P-C4'-P energy: -5.255
tors. eta vs tors. theta energy: -4.012
Dist. restrs. and SS energy: 0.000 (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: -92.479835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.479835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.673004 (E_RNA)
where:
Base-Base interactions energy: -59.527
where: short stacking energy: -28.456
Base-Backbone interact. energy: -0.037
local terms energy: -33.108829
where:
bonds (distance) C4'-P energy: -7.438
bonds (distance) P-C4' energy: -8.336
flat angles C4'-P-C4' energy: -6.238
flat angles P-C4'-P energy: -4.258
tors. eta vs tors. theta energy: -6.839
Dist. restrs. and SS energy: 0.193 (S_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: 96
Temperature: 0.900000
Total energy: -108.107926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.107926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.229367 (E_RNA)
where:
Base-Base interactions energy: -73.087
where: short stacking energy: -30.221
Base-Backbone interact. energy: -0.035
local terms energy: -35.106754
where:
bonds (distance) C4'-P energy: -5.199
bonds (distance) P-C4' energy: -9.578
flat angles C4'-P-C4' energy: -7.715
flat angles P-C4'-P energy: -3.824
tors. eta vs tors. theta energy: -8.791
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: 2, replica: 9
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -107.635253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.635253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.635253 (E_RNA)
where:
Base-Base interactions energy: -71.315
where: short stacking energy: -27.270
Base-Backbone interact. energy: -0.036
local terms energy: -36.284294
where:
bonds (distance) C4'-P energy: -8.395
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -8.124
flat angles P-C4'-P energy: -4.392
tors. eta vs tors. theta energy: -7.656
Dist. restrs. and SS energy: -0.000 (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: 96
Temperature: 1.000000
Total energy: -104.462620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.462620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.475115 (E_RNA)
where:
Base-Base interactions energy: -71.582
where: short stacking energy: -29.654
Base-Backbone interact. energy: -1.341
local terms energy: -31.551618
where:
bonds (distance) C4'-P energy: -6.256
bonds (distance) P-C4' energy: -7.241
flat angles C4'-P-C4' energy: -8.266
flat angles P-C4'-P energy: -4.832
tors. eta vs tors. theta energy: -4.956
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -105.014812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.014812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.187237 (E_RNA)
where:
Base-Base interactions energy: -68.338
where: short stacking energy: -26.376
Base-Backbone interact. energy: -0.581
local terms energy: -36.269190
where:
bonds (distance) C4'-P energy: -7.650
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -7.347
flat angles P-C4'-P energy: -5.603
tors. eta vs tors. theta energy: -7.265
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -107.340226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.340226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.342293 (E_RNA)
where:
Base-Base interactions energy: -71.092
where: short stacking energy: -29.781
Base-Backbone interact. energy: -0.325
local terms energy: -35.924573
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -9.581
flat angles C4'-P-C4' energy: -8.157
flat angles P-C4'-P energy: -3.496
tors. eta vs tors. theta energy: -7.769
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -99.655889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.655889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.834357 (E_RNA)
where:
Base-Base interactions energy: -66.659
where: short stacking energy: -24.533
Base-Backbone interact. energy: -0.007
local terms energy: -33.168135
where:
bonds (distance) C4'-P energy: -5.576
bonds (distance) P-C4' energy: -8.668
flat angles C4'-P-C4' energy: -7.299
flat angles P-C4'-P energy: -3.596
tors. eta vs tors. theta energy: -8.028
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: 7, replica: 1
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -99.283771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.284526 (E_RNA)
where:
Base-Base interactions energy: -65.561
where: short stacking energy: -27.929
Base-Backbone interact. energy: -0.006
local terms energy: -33.717265
where:
bonds (distance) C4'-P energy: -7.604
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -6.675
flat angles P-C4'-P energy: -4.900
tors. eta vs tors. theta energy: -5.214
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: 4
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -102.172319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.172319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.504691 (E_RNA)
where:
Base-Base interactions energy: -66.437
where: short stacking energy: -24.752
Base-Backbone interact. energy: -1.897
local terms energy: -34.170452
where:
bonds (distance) C4'-P energy: -7.638
bonds (distance) P-C4' energy: -8.901
flat angles C4'-P-C4' energy: -8.338
flat angles P-C4'-P energy: -4.162
tors. eta vs tors. theta energy: -5.131
Dist. restrs. and SS energy: 0.332 (S_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: 96
Temperature: 1.300000
Total energy: -92.185598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.185598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.223417 (E_RNA)
where:
Base-Base interactions energy: -59.603
where: short stacking energy: -23.394
Base-Backbone interact. energy: -0.750
local terms energy: -31.870608
where:
bonds (distance) C4'-P energy: -6.326
bonds (distance) P-C4' energy: -9.814
flat angles C4'-P-C4' energy: -5.301
flat angles P-C4'-P energy: -6.229
tors. eta vs tors. theta energy: -4.201
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: 96
Temperature: 1.350000
Total energy: -94.646167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.646167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.654498 (E_RNA)
where:
Base-Base interactions energy: -62.558
where: short stacking energy: -26.091
Base-Backbone interact. energy: -0.034
local terms energy: -32.062013
where:
bonds (distance) C4'-P energy: -6.032
bonds (distance) P-C4' energy: -7.975
flat angles C4'-P-C4' energy: -7.876
flat angles P-C4'-P energy: -4.040
tors. eta vs tors. theta energy: -6.139
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: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -106.937089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.937089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.977959 (E_RNA)
where:
Base-Base interactions energy: -71.582
where: short stacking energy: -32.674
Base-Backbone interact. energy: -0.576
local terms energy: -34.819526
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -7.054
flat angles C4'-P-C4' energy: -6.913
flat angles P-C4'-P energy: -5.401
tors. eta vs tors. theta energy: -7.863
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -106.186098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.186098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.331928 (E_RNA)
where:
Base-Base interactions energy: -68.691
where: short stacking energy: -29.460
Base-Backbone interact. energy: -0.004
local terms energy: -37.636229
where:
bonds (distance) C4'-P energy: -8.441
bonds (distance) P-C4' energy: -8.665
flat angles C4'-P-C4' energy: -9.301
flat angles P-C4'-P energy: -5.011
tors. eta vs tors. theta energy: -6.218
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -103.730469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.730469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.773187 (E_RNA)
where:
Base-Base interactions energy: -68.247
where: short stacking energy: -28.077
Base-Backbone interact. energy: -0.464
local terms energy: -35.061961
where:
bonds (distance) C4'-P energy: -6.921
bonds (distance) P-C4' energy: -8.401
flat angles C4'-P-C4' energy: -7.457
flat angles P-C4'-P energy: -5.402
tors. eta vs tors. theta energy: -6.882
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: 7
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -102.660358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.660358 (E_RNA)
where:
Base-Base interactions energy: -69.345
where: short stacking energy: -26.001
Base-Backbone interact. energy: -1.191
local terms energy: -32.124752
where:
bonds (distance) C4'-P energy: -7.302
bonds (distance) P-C4' energy: -6.636
flat angles C4'-P-C4' energy: -3.349
flat angles P-C4'-P energy: -6.426
tors. eta vs tors. theta energy: -8.412
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -104.533953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.533953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.533953 (E_RNA)
where:
Base-Base interactions energy: -65.464
where: short stacking energy: -29.346
Base-Backbone interact. energy: -0.929
local terms energy: -38.141003
where:
bonds (distance) C4'-P energy: -8.706
bonds (distance) P-C4' energy: -8.662
flat angles C4'-P-C4' energy: -5.445
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -8.536
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -102.572711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.572711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.572711 (E_RNA)
where:
Base-Base interactions energy: -70.855
where: short stacking energy: -30.024
Base-Backbone interact. energy: -0.001
local terms energy: -31.716892
where:
bonds (distance) C4'-P energy: -3.743
bonds (distance) P-C4' energy: -7.147
flat angles C4'-P-C4' energy: -7.519
flat angles P-C4'-P energy: -4.248
tors. eta vs tors. theta energy: -9.060
Dist. restrs. and SS energy: 0.000 (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: 97
Temperature: 1.200000
Total energy: -97.400340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.400340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.400340 (E_RNA)
where:
Base-Base interactions energy: -63.340
where: short stacking energy: -24.679
Base-Backbone interact. energy: -0.318
local terms energy: -33.742528
where:
bonds (distance) C4'-P energy: -8.048
bonds (distance) P-C4' energy: -7.499
flat angles C4'-P-C4' energy: -6.211
flat angles P-C4'-P energy: -5.611
tors. eta vs tors. theta energy: -6.373
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -91.626863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.626863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.626863 (E_RNA)
where:
Base-Base interactions energy: -60.403
where: short stacking energy: -23.448
Base-Backbone interact. energy: 1.052
local terms energy: -32.276267
where:
bonds (distance) C4'-P energy: -7.961
bonds (distance) P-C4' energy: -7.340
flat angles C4'-P-C4' energy: -7.640
flat angles P-C4'-P energy: -5.760
tors. eta vs tors. theta energy: -3.576
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -96.047580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.047580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.069709 (E_RNA)
where:
Base-Base interactions energy: -63.817
where: short stacking energy: -25.258
Base-Backbone interact. energy: -0.819
local terms energy: -31.433652
where:
bonds (distance) C4'-P energy: -8.209
bonds (distance) P-C4' energy: -4.457
flat angles C4'-P-C4' energy: -5.503
flat angles P-C4'-P energy: -6.393
tors. eta vs tors. theta energy: -6.871
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: 97
Temperature: 1.350000
Total energy: -89.325307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.325307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.657175 (E_RNA)
where:
Base-Base interactions energy: -57.389
where: short stacking energy: -22.354
Base-Backbone interact. energy: -0.759
local terms energy: -31.509177
where:
bonds (distance) C4'-P energy: -5.750
bonds (distance) P-C4' energy: -7.717
flat angles C4'-P-C4' energy: -8.371
flat angles P-C4'-P energy: -5.953
tors. eta vs tors. theta energy: -3.718
Dist. restrs. and SS energy: 0.332 (S_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: -109.818498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.818498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.825282 (E_RNA)
where:
Base-Base interactions energy: -71.550
where: short stacking energy: -30.055
Base-Backbone interact. energy: -1.564
local terms energy: -36.711473
where:
bonds (distance) C4'-P energy: -5.655
bonds (distance) P-C4' energy: -8.153
flat angles C4'-P-C4' energy: -7.930
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -8.959
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: 9
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -108.356478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.356478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.370328 (E_RNA)
where:
Base-Base interactions energy: -71.514
where: short stacking energy: -29.968
Base-Backbone interact. energy: -1.021
local terms energy: -35.836025
where:
bonds (distance) C4'-P energy: -8.156
bonds (distance) P-C4' energy: -7.594
flat angles C4'-P-C4' energy: -7.454
flat angles P-C4'-P energy: -6.853
tors. eta vs tors. theta energy: -5.779
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -110.832299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.832299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.868567 (E_RNA)
where:
Base-Base interactions energy: -73.994
where: short stacking energy: -29.910
Base-Backbone interact. energy: -0.001
local terms energy: -36.874016
where:
bonds (distance) C4'-P energy: -8.805
bonds (distance) P-C4' energy: -8.404
flat angles C4'-P-C4' energy: -6.069
flat angles P-C4'-P energy: -5.385
tors. eta vs tors. theta energy: -8.211
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: 6
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -103.885299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.885299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.029734 (E_RNA)
where:
Base-Base interactions energy: -69.271
where: short stacking energy: -28.308
Base-Backbone interact. energy: -0.865
local terms energy: -33.893084
where:
bonds (distance) C4'-P energy: -6.689
bonds (distance) P-C4' energy: -8.208
flat angles C4'-P-C4' energy: -7.447
flat angles P-C4'-P energy: -5.147
tors. eta vs tors. theta energy: -6.403
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: 1
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -101.295899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.295899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.381564 (E_RNA)
where:
Base-Base interactions energy: -67.938
where: short stacking energy: -30.273
Base-Backbone interact. energy: -0.004
local terms energy: -33.439464
where:
bonds (distance) C4'-P energy: -7.269
bonds (distance) P-C4' energy: -7.060
flat angles C4'-P-C4' energy: -5.565
flat angles P-C4'-P energy: -5.988
tors. eta vs tors. theta energy: -7.557
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: 6, replica: 3
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -105.466781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.466781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.466781 (E_RNA)
where:
Base-Base interactions energy: -69.935
where: short stacking energy: -29.571
Base-Backbone interact. energy: -0.007
local terms energy: -35.524509
where:
bonds (distance) C4'-P energy: -8.503
bonds (distance) P-C4' energy: -7.340
flat angles C4'-P-C4' energy: -7.070
flat angles P-C4'-P energy: -5.442
tors. eta vs tors. theta energy: -7.170
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -96.484053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.484053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.490551 (E_RNA)
where:
Base-Base interactions energy: -66.166
where: short stacking energy: -29.236
Base-Backbone interact. energy: -0.008
local terms energy: -30.316163
where:
bonds (distance) C4'-P energy: -6.859
bonds (distance) P-C4' energy: -5.384
flat angles C4'-P-C4' energy: -7.661
flat angles P-C4'-P energy: -3.199
tors. eta vs tors. theta energy: -7.213
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -102.529941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.529941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.555258 (E_RNA)
where:
Base-Base interactions energy: -64.632
where: short stacking energy: -24.380
Base-Backbone interact. energy: -1.440
local terms energy: -36.482416
where:
bonds (distance) C4'-P energy: -8.412
bonds (distance) P-C4' energy: -6.846
flat angles C4'-P-C4' energy: -6.027
flat angles P-C4'-P energy: -7.589
tors. eta vs tors. theta energy: -7.609
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: 8
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -92.336886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.336886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.348397 (E_RNA)
where:
Base-Base interactions energy: -65.060
where: short stacking energy: -20.032
Base-Backbone interact. energy: -0.348
local terms energy: -26.940223
where:
bonds (distance) C4'-P energy: -6.123
bonds (distance) P-C4' energy: -7.017
flat angles C4'-P-C4' energy: -5.422
flat angles P-C4'-P energy: -1.098
tors. eta vs tors. theta energy: -7.280
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -101.411792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.411792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.413184 (E_RNA)
where:
Base-Base interactions energy: -64.765
where: short stacking energy: -26.656
Base-Backbone interact. energy: -0.160
local terms energy: -36.488278
where:
bonds (distance) C4'-P energy: -8.433
bonds (distance) P-C4' energy: -7.484
flat angles C4'-P-C4' energy: -8.250
flat angles P-C4'-P energy: -4.816
tors. eta vs tors. theta energy: -7.506
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: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -107.038100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.038100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.107018 (E_RNA)
where:
Base-Base interactions energy: -70.465
where: short stacking energy: -30.075
Base-Backbone interact. energy: -0.001
local terms energy: -36.640795
where:
bonds (distance) C4'-P energy: -6.205
bonds (distance) P-C4' energy: -9.094
flat angles C4'-P-C4' energy: -5.702
flat angles P-C4'-P energy: -6.706
tors. eta vs tors. theta energy: -8.933
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -104.839481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.839481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.919346 (E_RNA)
where:
Base-Base interactions energy: -70.693
where: short stacking energy: -30.202
Base-Backbone interact. energy: -0.584
local terms energy: -33.642823
where:
bonds (distance) C4'-P energy: -7.041
bonds (distance) P-C4' energy: -7.790
flat angles C4'-P-C4' energy: -7.490
flat angles P-C4'-P energy: -4.898
tors. eta vs tors. theta energy: -6.424
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: 3, replica: 9
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -101.803471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.803471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.803471 (E_RNA)
where:
Base-Base interactions energy: -66.850
where: short stacking energy: -27.112
Base-Backbone interact. energy: -1.731
local terms energy: -33.222980
where:
bonds (distance) C4'-P energy: -6.761
bonds (distance) P-C4' energy: -8.352
flat angles C4'-P-C4' energy: -7.876
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -5.590
Dist. restrs. and SS energy: -0.000 (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: 99
Temperature: 1.050000
Total energy: -103.271993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.313447 (E_RNA)
where:
Base-Base interactions energy: -71.944
where: short stacking energy: -29.343
Base-Backbone interact. energy: -1.071
local terms energy: -30.298004
where:
bonds (distance) C4'-P energy: -5.759
bonds (distance) P-C4' energy: -7.548
flat angles C4'-P-C4' energy: -7.007
flat angles P-C4'-P energy: -3.532
tors. eta vs tors. theta energy: -6.453
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: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -97.897357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.897357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.945012 (E_RNA)
where:
Base-Base interactions energy: -64.600
where: short stacking energy: -23.436
Base-Backbone interact. energy: -1.106
local terms energy: -32.238764
where:
bonds (distance) C4'-P energy: -4.999
bonds (distance) P-C4' energy: -7.258
flat angles C4'-P-C4' energy: -7.210
flat angles P-C4'-P energy: -6.462
tors. eta vs tors. theta energy: -6.310
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: 3
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -99.416056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.416056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.420701 (E_RNA)
where:
Base-Base interactions energy: -67.768
where: short stacking energy: -33.018
Base-Backbone interact. energy: -0.002
local terms energy: -31.650733
where:
bonds (distance) C4'-P energy: -5.138
bonds (distance) P-C4' energy: -7.551
flat angles C4'-P-C4' energy: -8.480
flat angles P-C4'-P energy: -4.266
tors. eta vs tors. theta energy: -6.216
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: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -94.992139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.056659 (E_RNA)
where:
Base-Base interactions energy: -55.623
where: short stacking energy: -21.579
Base-Backbone interact. energy: -0.212
local terms energy: -39.221628
where:
bonds (distance) C4'-P energy: -7.791
bonds (distance) P-C4' energy: -9.091
flat angles C4'-P-C4' energy: -8.689
flat angles P-C4'-P energy: -5.816
tors. eta vs tors. theta energy: -7.835
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: 8, replica: 8
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -100.507756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.515318 (E_RNA)
where:
Base-Base interactions energy: -66.789
where: short stacking energy: -28.629
Base-Backbone interact. energy: -0.469
local terms energy: -33.257760
where:
bonds (distance) C4'-P energy: -7.542
bonds (distance) P-C4' energy: -9.087
flat angles C4'-P-C4' energy: -4.642
flat angles P-C4'-P energy: -2.561
tors. eta vs tors. theta energy: -9.424
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: 10
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -92.108501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.108501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.126427 (E_RNA)
where:
Base-Base interactions energy: -62.444
where: short stacking energy: -23.526
Base-Backbone interact. energy: -0.012
local terms energy: -29.669692
where:
bonds (distance) C4'-P energy: -7.924
bonds (distance) P-C4' energy: -5.793
flat angles C4'-P-C4' energy: -5.786
flat angles P-C4'-P energy: -2.812
tors. eta vs tors. theta energy: -7.354
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -89.866657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.866657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.881514 (E_RNA)
where:
Base-Base interactions energy: -60.855
where: short stacking energy: -22.844
Base-Backbone interact. energy: 0.960
local terms energy: -29.987484
where:
bonds (distance) C4'-P energy: -5.828
bonds (distance) P-C4' energy: -8.873
flat angles C4'-P-C4' energy: -7.779
flat angles P-C4'-P energy: -2.196
tors. eta vs tors. theta energy: -5.311
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: 100
Temperature: 0.900000
Total energy: -109.147686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.147686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.147686 (E_RNA)
where:
Base-Base interactions energy: -71.698
where: short stacking energy: -25.851
Base-Backbone interact. energy: -0.431
local terms energy: -37.018455
where:
bonds (distance) C4'-P energy: -8.549
bonds (distance) P-C4' energy: -8.771
flat angles C4'-P-C4' energy: -7.569
flat angles P-C4'-P energy: -4.698
tors. eta vs tors. theta energy: -7.431
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: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -106.991136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.991136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.051913 (E_RNA)
where:
Base-Base interactions energy: -69.484
where: short stacking energy: -26.977
Base-Backbone interact. energy: -1.167
local terms energy: -36.400922
where:
bonds (distance) C4'-P energy: -7.832
bonds (distance) P-C4' energy: -8.312
flat angles C4'-P-C4' energy: -7.932
flat angles P-C4'-P energy: -5.061
tors. eta vs tors. theta energy: -7.263
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: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -106.535520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.535520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.535520 (E_RNA)
where:
Base-Base interactions energy: -69.287
where: short stacking energy: -26.930
Base-Backbone interact. energy: -0.630
local terms energy: -36.618902
where:
bonds (distance) C4'-P energy: -8.147
bonds (distance) P-C4' energy: -7.910
flat angles C4'-P-C4' energy: -6.438
flat angles P-C4'-P energy: -5.402
tors. eta vs tors. theta energy: -8.721
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -104.453808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.453808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.475872 (E_RNA)
where:
Base-Base interactions energy: -72.043
where: short stacking energy: -29.362
Base-Backbone interact. energy: -0.191
local terms energy: -32.241229
where:
bonds (distance) C4'-P energy: -5.712
bonds (distance) P-C4' energy: -8.799
flat angles C4'-P-C4' energy: -9.197
flat angles P-C4'-P energy: -3.158
tors. eta vs tors. theta energy: -5.375
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -97.219225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.219225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.219225 (E_RNA)
where:
Base-Base interactions energy: -65.351
where: short stacking energy: -25.923
Base-Backbone interact. energy: -0.545
local terms energy: -31.323473
where:
bonds (distance) C4'-P energy: -5.816
bonds (distance) P-C4' energy: -6.318
flat angles C4'-P-C4' energy: -8.451
flat angles P-C4'-P energy: -3.284
tors. eta vs tors. theta energy: -7.454
Dist. restrs. and SS energy: 0.000 (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: 100
Temperature: 1.150000
Total energy: -98.352737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.352737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.352737 (E_RNA)
where:
Base-Base interactions energy: -65.758
where: short stacking energy: -27.155
Base-Backbone interact. energy: -0.002
local terms energy: -32.592636
where:
bonds (distance) C4'-P energy: -8.093
bonds (distance) P-C4' energy: -7.037
flat angles C4'-P-C4' energy: -5.654
flat angles P-C4'-P energy: -4.058
tors. eta vs tors. theta energy: -7.750
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -107.032716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.032716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.095228 (E_RNA)
where:
Base-Base interactions energy: -74.896
where: short stacking energy: -32.260
Base-Backbone interact. energy: -0.410
local terms energy: -31.788664
where:
bonds (distance) C4'-P energy: -6.388
bonds (distance) P-C4' energy: -8.379
flat angles C4'-P-C4' energy: -7.986
flat angles P-C4'-P energy: -3.549
tors. eta vs tors. theta energy: -5.486
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: 100
Temperature: 1.250000
Total energy: -97.852386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.857177 (E_RNA)
where:
Base-Base interactions energy: -70.075
where: short stacking energy: -26.868
Base-Backbone interact. energy: -0.124
local terms energy: -27.658569
where:
bonds (distance) C4'-P energy: -3.983
bonds (distance) P-C4' energy: -4.724
flat angles C4'-P-C4' energy: -7.982
flat angles P-C4'-P energy: -2.009
tors. eta vs tors. theta energy: -8.960
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -89.672931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.672931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.747137 (E_RNA)
where:
Base-Base interactions energy: -61.011
where: short stacking energy: -22.262
Base-Backbone interact. energy: -1.786
local terms energy: -26.949580
where:
bonds (distance) C4'-P energy: -6.065
bonds (distance) P-C4' energy: -7.097
flat angles C4'-P-C4' energy: -6.270
flat angles P-C4'-P energy: -2.111
tors. eta vs tors. theta energy: -5.406
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: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -90.212808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.212808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.470869 (E_RNA)
where:
Base-Base interactions energy: -55.432
where: short stacking energy: -21.332
Base-Backbone interact. energy: -0.027
local terms energy: -35.012207
where:
bonds (distance) C4'-P energy: -8.557
bonds (distance) P-C4' energy: -9.348
flat angles C4'-P-C4' energy: -8.482
flat angles P-C4'-P energy: -4.576
tors. eta vs tors. theta energy: -4.049
Dist. restrs. and SS energy: 0.258 (S_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: 101
Temperature: 0.900000
Total energy: -112.670205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.670205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.670205 (E_RNA)
where:
Base-Base interactions energy: -74.799
where: short stacking energy: -30.953
Base-Backbone interact. energy: -0.993
local terms energy: -36.878225
where:
bonds (distance) C4'-P energy: -9.144
bonds (distance) P-C4' energy: -7.598
flat angles C4'-P-C4' energy: -6.766
flat angles P-C4'-P energy: -6.626
tors. eta vs tors. theta energy: -6.745
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -107.035768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.035768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.137576 (E_RNA)
where:
Base-Base interactions energy: -70.317
where: short stacking energy: -30.917
Base-Backbone interact. energy: -1.223
local terms energy: -35.598198
where:
bonds (distance) C4'-P energy: -7.766
bonds (distance) P-C4' energy: -6.983
flat angles C4'-P-C4' energy: -5.213
flat angles P-C4'-P energy: -6.453
tors. eta vs tors. theta energy: -9.183
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -102.308458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.308458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.338464 (E_RNA)
where:
Base-Base interactions energy: -71.334
where: short stacking energy: -29.333
Base-Backbone interact. energy: -0.000
local terms energy: -31.004072
where:
bonds (distance) C4'-P energy: -4.553
bonds (distance) P-C4' energy: -7.038
flat angles C4'-P-C4' energy: -8.207
flat angles P-C4'-P energy: -3.500
tors. eta vs tors. theta energy: -7.706
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: 4, replica: 3
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -103.761647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.761647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.763062 (E_RNA)
where:
Base-Base interactions energy: -66.295
where: short stacking energy: -27.936
Base-Backbone interact. energy: -0.278
local terms energy: -37.189764
where:
bonds (distance) C4'-P energy: -6.930
bonds (distance) P-C4' energy: -8.444
flat angles C4'-P-C4' energy: -7.691
flat angles P-C4'-P energy: -4.766
tors. eta vs tors. theta energy: -9.358
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: 9
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -104.657602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.657602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.664543 (E_RNA)
where:
Base-Base interactions energy: -65.784
where: short stacking energy: -31.490
Base-Backbone interact. energy: -0.006
local terms energy: -38.874402
where:
bonds (distance) C4'-P energy: -7.978
bonds (distance) P-C4' energy: -8.146
flat angles C4'-P-C4' energy: -7.528
flat angles P-C4'-P energy: -7.060
tors. eta vs tors. theta energy: -8.162
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: 8
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -101.111741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.111741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.134937 (E_RNA)
where:
Base-Base interactions energy: -68.966
where: short stacking energy: -27.648
Base-Backbone interact. energy: -0.001
local terms energy: -32.167829
where:
bonds (distance) C4'-P energy: -8.164
bonds (distance) P-C4' energy: -7.041
flat angles C4'-P-C4' energy: -6.780
flat angles P-C4'-P energy: -3.593
tors. eta vs tors. theta energy: -6.591
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: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -96.810397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.810397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.839237 (E_RNA)
where:
Base-Base interactions energy: -65.869
where: short stacking energy: -26.273
Base-Backbone interact. energy: -0.671
local terms energy: -30.299779
where:
bonds (distance) C4'-P energy: -6.532
bonds (distance) P-C4' energy: -7.979
flat angles C4'-P-C4' energy: -4.219
flat angles P-C4'-P energy: -4.079
tors. eta vs tors. theta energy: -7.491
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: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -91.226504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.226504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.305666 (E_RNA)
where:
Base-Base interactions energy: -64.170
where: short stacking energy: -23.518
Base-Backbone interact. energy: 0.875
local terms energy: -28.010943
where:
bonds (distance) C4'-P energy: -6.111
bonds (distance) P-C4' energy: -4.032
flat angles C4'-P-C4' energy: -7.067
flat angles P-C4'-P energy: -2.812
tors. eta vs tors. theta energy: -7.989
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: 10
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -96.459680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.459680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.649681 (E_RNA)
where:
Base-Base interactions energy: -61.453
where: short stacking energy: -21.913
Base-Backbone interact. energy: -2.306
local terms energy: -32.890408
where:
bonds (distance) C4'-P energy: -4.799
bonds (distance) P-C4' energy: -8.866
flat angles C4'-P-C4' energy: -5.761
flat angles P-C4'-P energy: -4.200
tors. eta vs tors. theta energy: -9.264
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: 101
Temperature: 1.350000
Total energy: -86.357826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.357826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.357826 (E_RNA)
where:
Base-Base interactions energy: -58.402
where: short stacking energy: -23.784
Base-Backbone interact. energy: -0.247
local terms energy: -27.708390
where:
bonds (distance) C4'-P energy: -6.052
bonds (distance) P-C4' energy: -7.105
flat angles C4'-P-C4' energy: -6.679
flat angles P-C4'-P energy: -3.270
tors. eta vs tors. theta energy: -4.601
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)
replica 7 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1312220
moves confirmed later: 1473226
all moves confirmed: 2785446
percent of confirmed moves: 1.740904
current total energy: -98.651281
recalc. total energy: -98.651281
replica 1 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 1327750
moves confirmed later: 1484887
all moves confirmed: 2812637
percent of confirmed moves: 1.757898
current total energy: -77.832077
recalc. total energy: -77.832077
replica 3 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 1298484
moves confirmed later: 1453691
all moves confirmed: 2752175
percent of confirmed moves: 1.720109
current total energy: -81.531924
recalc. total energy: -81.531924
replica 2 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 1278508
moves confirmed later: 1423904
all moves confirmed: 2702412
percent of confirmed moves: 1.689007
current total energy: -83.454140
recalc. total energy: -83.454140
replica 8 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 1342359
moves confirmed later: 1515451
all moves confirmed: 2857810
percent of confirmed moves: 1.786131
current total energy: -71.054404
recalc. total energy: -71.054404
replica 9 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 1342345
moves confirmed later: 1505151
all moves confirmed: 2847496
percent of confirmed moves: 1.779685
current total energy: -70.009871
recalc. total energy: -70.009871
replica 5 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 1357287
moves confirmed later: 1539314
all moves confirmed: 2896601
percent of confirmed moves: 1.810376
current total energy: -56.048849
recalc. total energy: -56.048849
replica 6 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 1280154
moves confirmed later: 1429106
all moves confirmed: 2709260
percent of confirmed moves: 1.693288
current total energy: -64.313074
recalc. total energy: -64.313074
replica 4 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 1364280
moves confirmed later: 1534717
all moves confirmed: 2898997
percent of confirmed moves: 1.811873
current total energy: -44.042125
recalc. total energy: -44.042125
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 1267787
moves confirmed later: 1419201
all moves confirmed: 2686988
percent of confirmed moves: 1.679367
current total energy: -47.120839
recalc. total energy: -47.120839
out arg RESULTS//1/Tetraloop_10_steps-0c6f1f74_01
Time of doing 1600000 iterations: 231.286 seconds